jax_xc package

Submodules

jax_xc.functionals module

jax_xc.functionals.gga_c_acgga(polarized: bool = True) → Callable

A. Cancio, G. P. Chen, B. T. Krull, and K. Burke., J. Chem. Phys. 149, 084116 (2018) 10.1063/1.5021597

11. Burke, A. Cancio, T. Gould, and S. Pittalis., ArXiv e-prints (2014)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_acggap(polarized: bool = True) → Callable

A. Cancio, G. P. Chen, B. T. Krull, and K. Burke., J. Chem. Phys. 149, 084116 (2018) 10.1063/1.5021597

11. Burke, A. Cancio, T. Gould, and S. Pittalis., ArXiv e-prints (2014)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_am05(polarized: bool = True, _alpha: float | None = None, _gamma: float | None = None) → Callable

R. Armiento and A. E. Mattsson., Phys. Rev. B 72, 085108 (2005) 10.1103/PhysRevB.72.085108

A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson., J. Chem. Phys. 128, 084714 (2008) 10.1063/1.2835596

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 2.804) – alpha

• _gamma (Optional[float], default: 0.8098) – gamma

jax_xc.functionals.gga_c_apbe(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) 10.1103/PhysRevLett.106.186406

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.07903052324102346) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_bmk(polarized: bool = True, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) 10.1063/1.1774975

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _css0 (Optional[float], default: -2.19098) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 23.8939) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -44.3303) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 22.5982) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.22334) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: -3.4631) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: 10.0731) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: -11.1974) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_c_ccdf(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _c3: float | None = None, _c4: float | None = None, _c5: float | None = None) → Callable

J. T. Margraf, C. Kunkel, and K. Reuter., J. Chem. Phys. 150, 244116 (2019) 10.1063/1.5094788

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: -0.0468) – c1 parameter

• _c2 (Optional[float], default: 0.023) – c2 parameter

• _c3 (Optional[float], default: 0.544) – c3 parameter

• _c4 (Optional[float], default: 23.401) – c4 parameter

• _c5 (Optional[float], default: 0.479) – c5 parameter

jax_xc.functionals.gga_c_chachiyo(polarized: bool = True, _ap: float | None = None, _bp: float | None = None, _cp: float | None = None, _af: float | None = None, _bf: float | None = None, _cf: float | None = None, _h: float | None = None) → Callable

T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) 10.1016/j.comptc.2019.112669

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ap (Optional[float], default: -0.01554535) – ap parameter

• _bp (Optional[float], default: 20.4562557) – bp parameter

• _cp (Optional[float], default: 20.4562557) – cp parameter

• _af (Optional[float], default: -0.007772675) – af parameter

• _bf (Optional[float], default: 27.4203609) – bf parameter

• _cf (Optional[float], default: 27.4203609) – cf parameter

• _h (Optional[float], default: 0.06672632) – h parameter

jax_xc.functionals.gga_c_cs1(polarized: bool = True) → Callable

N. C. Handy and A. J. Cohen., J. Chem. Phys. 116, 5411-5418 (2002) 10.1063/1.1457432

E. I. Proynov and A. J. Thakkar., Int. J. Quantum Chem. 106, 436–446 (2006) 10.1002/qua.20758

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_ft97(polarized: bool = True) → Callable

M. Filatov and W. Thiel., Int. J. Quantum Chem. 62, 603 (1997) 10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#

M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) 10.1080/002689797170950

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_gam(polarized: bool = True, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar., Phys. Chem. Chem. Phys. 17, 12146-12160 (2015) 10.1039/C5CP01425E

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _css0 (Optional[float], default: 0.231765) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 0.575592) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -3.43391) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -5.77281) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 9.52448) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.860548) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: -2.94135) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: 15.4176) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: -5.99825) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -23.4119) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_c_gapc(polarized: bool = True) → Callable

E. Fabiano, P. E. Trevisanutto, A. Terentjevs, and L. A. Constantin., J. Chem. Theory Comput. 10, 2016-2026 (2014) 10.1021/ct500073b

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_gaploc(polarized: bool = True) → Callable

E. Fabiano, P. E. Trevisanutto, A. Terentjevs, and L. A. Constantin., J. Chem. Theory Comput. 10, 2016-2026 (2014) 10.1021/ct500073b

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_hcth_a(polarized: bool = True) → Callable

F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) 10.1063/1.477267

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_hyb_tau_hcth(polarized: bool = True, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) 10.1063/1.1476309

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _css0 (Optional[float], default: 0.186) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 3.9782) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -7.0694) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 3.4747) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.8049) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 3.8388) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -13.547) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 3.9133) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_c_lm(polarized: bool = True, _f: float | None = None) → Callable

D. C. Langreth and M. J. Mehl., Phys. Rev. Lett. 47, 446 (1981) 10.1103/PhysRevLett.47.446

C. D. Hu and D. C. Langreth., Phys. Scr. 32, 391 (1985) 10.1088/0031-8949/32/4/024

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _f (Optional[float], default: 0.15) – f parameter

jax_xc.functionals.gga_c_lyp(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _d: float | None = None) → Callable

C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) 10.1103/PhysRevB.37.785

B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) 10.1016/0009-2614(89)87234-3

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.04918) – Parameter a of LYP

• _b (Optional[float], default: 0.132) – Parameter b of LYP

• _c (Optional[float], default: 0.2533) – Parameter c of LYP

• _d (Optional[float], default: 0.349) – Parameter d of LYP

jax_xc.functionals.gga_c_lypr(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _d: float | None = None, _m1: float | None = None, _m2: float | None = None, _omega: float | None = None) → Callable

W. Ai, W.-H. Fang, and N. Q. Su., J. Phys. Chem. Lett. 12, 1207-1213 (2021) 10.1021/acs.jpclett.0c03621

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.04918) – Parameter a

• _b (Optional[float], default: 0.132) – Parameter b

• _c (Optional[float], default: 0.2533) – Parameter c

• _d (Optional[float], default: 0.349) – Parameter d

• _m1 (Optional[float], default: 0.15283842794759825) – Parameter m1

• _m2 (Optional[float], default: 0.8733624454148472) – Parameter m2

• _omega (Optional[float], default: 0.33) – Range-separation parameter

jax_xc.functionals.gga_c_mggac(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 155140 (2019) 10.1103/PhysRevB.100.155140

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.03) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_n12(polarized: bool = True, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Chem. Theory Comput. 8, 2310 (2012) 10.1021/ct3002656

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _css0 (Optional[float], default: 1.0) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -5.5317) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 30.7958) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -56.4196) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 32.125) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.0) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 3.24511) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -25.2893) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 14.4407) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 19.687) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_c_n12_sx(polarized: bool = True, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) 10.1039/C2CP42576A

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _css0 (Optional[float], default: 2.63373) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -1.0545) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -0.729853) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 4.94024) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: -7.3176) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.833615) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 3.24128) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -10.6407) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: -16.0471) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 25.1047) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_c_op_b88(polarized: bool = True) → Callable

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) 10.1063/1.479012

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_op_g96(polarized: bool = True) → Callable

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) 10.1063/1.479012

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) 10.1063/1.479954

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_op_pbe(polarized: bool = True) → Callable

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) 10.1063/1.479012

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) 10.1063/1.479954

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_op_pw91(polarized: bool = True) → Callable

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) 10.1063/1.479012

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) 10.1063/1.479954

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_op_xalpha(polarized: bool = True) → Callable

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) 10.1063/1.479012

T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) 10.1063/1.479954

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_optc(polarized: bool = True, _c1: float | None = None, _c2: float | None = None) → Callable

A. J. Cohen and N. C. Handy., Mol. Phys. 99, 607 (2001) 10.1080/00268970010023435

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 1.1015) – c1

• _c2 (Optional[float], default: 0.6625) – c2

jax_xc.functionals.gga_c_p86(polarized: bool = True, _malpha: float | None = None, _mbeta: float | None = None, _mgamma: float | None = None, _mdelta: float | None = None, _aa: float | None = None, _bb: float | None = None, _ftilde: float | None = None) → Callable

J. P. Perdew., Phys. Rev. B 33, 8822 (1986) 10.1103/PhysRevB.33.8822

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _malpha (Optional[float], default: 0.023266) – alpha in eq 6

• _mbeta (Optional[float], default: 7.389e-06) – beta in eq 6

• _mgamma (Optional[float], default: 8.723) – gamma in eq 6

• _mdelta (Optional[float], default: 0.472) – delta in eq 6

• _aa (Optional[float], default: 0.001667) – linear parameter in eq 6

• _bb (Optional[float], default: 0.002568) – constant in the numerator in eq 6

• _ftilde (Optional[float], default: 0.19195) – constant in eq 9

jax_xc.functionals.gga_c_p86_ft(polarized: bool = True, _malpha: float | None = None, _mbeta: float | None = None, _mgamma: float | None = None, _mdelta: float | None = None, _aa: float | None = None, _bb: float | None = None, _ftilde: float | None = None) → Callable

J. P. Perdew., Phys. Rev. B 33, 8822 (1986) 10.1103/PhysRevB.33.8822

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _malpha (Optional[float], default: 0.023266) – alpha in eq 6

• _mbeta (Optional[float], default: 7.389e-06) – beta in eq 6

• _mgamma (Optional[float], default: 8.723) – gamma in eq 6

• _mdelta (Optional[float], default: 0.472) – delta in eq 6

• _aa (Optional[float], default: 0.001667) – linear parameter in eq 6

• _bb (Optional[float], default: 0.002568) – constant in the numerator in eq 6

• _ftilde (Optional[float], default: 0.19199566167376364) – constant in eq 9

jax_xc.functionals.gga_c_p86vwn(polarized: bool = True, _malpha: float | None = None, _mbeta: float | None = None, _mgamma: float | None = None, _mdelta: float | None = None, _aa: float | None = None, _bb: float | None = None, _ftilde: float | None = None) → Callable

J. P. Perdew., Phys. Rev. B 33, 8822 (1986) 10.1103/PhysRevB.33.8822

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _malpha (Optional[float], default: 0.023266) – alpha in eq 6

• _mbeta (Optional[float], default: 7.389e-06) – beta in eq 6

• _mgamma (Optional[float], default: 8.723) – gamma in eq 6

• _mdelta (Optional[float], default: 0.472) – delta in eq 6

• _aa (Optional[float], default: 0.001667) – linear parameter in eq 6

• _bb (Optional[float], default: 0.002568) – constant in the numerator in eq 6

• _ftilde (Optional[float], default: 0.19195) – constant in eq 9

jax_xc.functionals.gga_c_p86vwn_ft(polarized: bool = True, _malpha: float | None = None, _mbeta: float | None = None, _mgamma: float | None = None, _mdelta: float | None = None, _aa: float | None = None, _bb: float | None = None, _ftilde: float | None = None) → Callable

J. P. Perdew., Phys. Rev. B 33, 8822 (1986) 10.1103/PhysRevB.33.8822

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _malpha (Optional[float], default: 0.023266) – alpha in eq 6

• _mbeta (Optional[float], default: 7.389e-06) – beta in eq 6

• _mgamma (Optional[float], default: 8.723) – gamma in eq 6

• _mdelta (Optional[float], default: 0.472) – delta in eq 6

• _aa (Optional[float], default: 0.001667) – linear parameter in eq 6

• _bb (Optional[float], default: 0.002568) – constant in the numerator in eq 6

• _ftilde (Optional[float], default: 0.19199566167376364) – constant in eq 9

jax_xc.functionals.gga_c_pbe(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) 10.1103/PhysRevLett.78.1396

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.06672455060314922) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbe_gaussian(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) 10.1103/PhysRevLett.78.1396

Defined through Gaussian implementation.

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0667263212) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbe_jrgx(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

L. S. Pedroza, A. J. R. da Silva, and K. Capelle., Phys. Rev. B 79, 201106 (2009) 10.1103/PhysRevB.79.201106

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.03752636431497906) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbe_mol(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) 10.1063/1.3691197

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.08384) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbe_sol(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) 10.1103/PhysRevLett.100.136406

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.046) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbe_vwn(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

E. Kraisler, G. Makov, and I. Kelson., Phys. Rev. A 82, 042516 (2010) 10.1103/PhysRevA.82.042516

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) 10.1103/PhysRevLett.78.1396

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.06672455060314922) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbefe(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

R. Sarmiento-Pérez, S. Botti, and M. A. L. Marques., J. Chem. Theory Comput. 11, 3844-3850 (2015) 10.1021/acs.jctc.5b00529

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.043) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbeint(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

E. Fabiano, L. A. Constantin, and F. Della Sala., Phys. Rev. B 82, 113104 (2010) 10.1103/PhysRevB.82.113104

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.052) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_pbeloc(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 86, 035130 (2012) 10.1103/PhysRevB.86.035130

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_pw91(polarized: bool = True) → Callable

10. 16. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag.

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 46, 6671 (1992) 10.1103/PhysRevB.46.6671

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) 10.1103/PhysRevB.48.4978.2

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_q2d(polarized: bool = True) → Callable

L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. Lett. 108, 126402 (2012) 10.1103/PhysRevLett.108.126402

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_regtpss(polarized: bool = True) → Callable

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) 10.1103/PhysRevLett.103.026403

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_revtca(polarized: bool = True) → Callable

V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008) 10.1016/j.cplett.2008.06.032

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_rge2(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria., J. Chem. Theory Comput. 5, 763 (2009) 10.1021/ct8005369

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.053) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_scan_e0(polarized: bool = True) → Callable

J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) 10.1103/PhysRevLett.115.036402

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_sg4(polarized: bool = True) → Callable

L. A. Constantin, A. Terentjevs, F. Della Sala, P. Cortona, and E. Fabiano., Phys. Rev. B 93, 045126 (2016) 10.1103/PhysRevB.93.045126

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_sogga11(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None) → Callable

R. Peverati, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. Lett. 2, 1991 (2011) 10.1021/jz200616w

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.5) – a0

• _a1 (Optional[float], default: -4.62334) – a1

• _a2 (Optional[float], default: 8.0041) – a2

• _a3 (Optional[float], default: -130.226) – a3

• _a4 (Optional[float], default: 38.2685) – a4

• _a5 (Optional[float], default: 69.5599) – a5

• _b0 (Optional[float], default: 0.5) – b0

• _b1 (Optional[float], default: 3.62334) – b1

• _b2 (Optional[float], default: 9.36393) – b2

• _b3 (Optional[float], default: 34.5114) – b3

• _b4 (Optional[float], default: -18.5684) – b4

• _b5 (Optional[float], default: -0.16519) – b5

jax_xc.functionals.gga_c_sogga11_x(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) 10.1063/1.3663871

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.5) – a0

• _a1 (Optional[float], default: 78.2439) – a1

• _a2 (Optional[float], default: 25.7211) – a2

• _a3 (Optional[float], default: -13.883) – a3

• _a4 (Optional[float], default: -9.87375) – a4

• _a5 (Optional[float], default: -14.1357) – a5

• _b0 (Optional[float], default: 0.5) – b0

• _b1 (Optional[float], default: -79.2439) – b1

• _b2 (Optional[float], default: 16.3725) – b2

• _b3 (Optional[float], default: 2.08129) – b3

• _b4 (Optional[float], default: 7.50769) – b4

• _b5 (Optional[float], default: -10.1861) – b5

jax_xc.functionals.gga_c_spbe(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) 10.1063/1.3213193

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.06672455060314922) – beta constant

• _gamma (Optional[float], default: 0.031090690869654894) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 0.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_tau_hcth(polarized: bool = True, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) 10.1063/1.1476309

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _css0 (Optional[float], default: 0.41385) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -0.9086) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -0.0549) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 1.748) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.65262) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 6.3638) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -14.08) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: -3.3755) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_c_tca(polarized: bool = True) → Callable

V. Tognetti, P. Cortona, and C. Adamo., J. Chem. Phys. 128, 034101 (2008) 10.1063/1.2816137

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_tm_lyp(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _d: float | None = None) → Callable

A. J. Thakkar and S. P. McCarthy., J. Chem. Phys. 131, 134109 (2009) 10.1063/1.3243845

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.0393) – Parameter a of LYP

• _b (Optional[float], default: 0.21) – Parameter b of LYP

• _c (Optional[float], default: 0.41) – Parameter c of LYP

• _d (Optional[float], default: 0.15) – Parameter d of LYP

jax_xc.functionals.gga_c_tm_pbe(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

A. J. Thakkar and S. P. McCarthy., J. Chem. Phys. 131, 134109 (2009) 10.1063/1.3243845

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: -0.052728) – beta constant

• _gamma (Optional[float], default: -0.0156) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_w94(polarized: bool = True) → Callable

L. C. Wilson., Chem. Phys. 181, 337 - 353 (1994) 10.1016/0301-0104(93)E0444-Z

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_wi(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _d: float | None = None, _k: float | None = None) → Callable

L. C. Wilson and S. Ivanov., Int. J. Quantum Chem. 69, 523 (1998) 10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.00652) – a parameter

• _b (Optional[float], default: 0.0007) – b parameter

• _c (Optional[float], default: 0.21) – c parameter

• _d (Optional[float], default: 0.002) – d parameter

• _k (Optional[float], default: 0.001) – k parameter

jax_xc.functionals.gga_c_wi0(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _d: float | None = None, _k: float | None = None) → Callable

L. C. Wilson and S. Ivanov., Int. J. Quantum Chem. 69, 523 (1998) 10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.44) – a parameter

• _b (Optional[float], default: 0.0032407) – b parameter

• _c (Optional[float], default: 7.8) – c parameter

• _d (Optional[float], default: 0.0073) – d parameter

• _k (Optional[float], default: 0.000311) – k parameter

jax_xc.functionals.gga_c_wl(polarized: bool = True) → Callable

L. C. Wilson and M. Levy., Phys. Rev. B 41, 12930 (1990) 10.1103/PhysRevB.41.12930

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_xpbe(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _B: float | None = None) → Callable

X. Xu and W. A. Goddard., J. Chem. Phys. 121, 4068 (2004) 10.1063/1.1771632

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.089809) – beta constant

• _gamma (Optional[float], default: 0.0204335576602504) – (1 - ln(2))/Pi^2 in the PBE

• _B (Optional[float], default: 1.0) – Multiplies the A t^2 term. Used in the SPBE functional

jax_xc.functionals.gga_c_zpbeint(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 84, 233103 (2011) 10.1103/PhysRevB.84.233103

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_zpbesol(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 84, 233103 (2011) 10.1103/PhysRevB.84.233103

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_zvpbeint(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, and F. D. Sala., J. Chem. Phys. 137, 194105 (2012) 10.1063/1.4766324

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_zvpbeloc(polarized: bool = True) → Callable

E. Fabiano, L. A. Constantin, P. Cortona, and F. Della Sala., J. Chem. Theory Comput. 11, 122-131 (2015) 10.1021/ct500902p

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_c_zvpbesol(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, and F. D. Sala., J. Chem. Phys. 137, 194105 (2012) 10.1063/1.4766324

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_absp1(polarized: bool = True, N: float | None = None) → Callable

P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) 10.1073/pnas.77.12.6978

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.gga_k_absp2(polarized: bool = True, N: float | None = None) → Callable

P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) 10.1073/pnas.77.12.6978

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.gga_k_absp3(polarized: bool = True, N: float | None = None) → Callable

P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) 10.1073/pnas.77.12.6978

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.gga_k_absp4(polarized: bool = True, N: float | None = None) → Callable

P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) 10.1073/pnas.77.12.6978

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.gga_k_apbe(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) 10.1103/PhysRevLett.106.186406

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_apbeint(polarized: bool = True) → Callable

S. Laricchia, E. Fabiano, L. A. Constantin, and F. Della Sala., J. Chem. Theory Comput. 7, 2439 (2011) 10.1021/ct200382w

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_baltin(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

R. Baltin., Z. Naturforsch. A 27, 1176 - 1186 (1972) 10.1515/zna-1972-8-903

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 0.5555555555555556) – Lambda

• _gamma (Optional[float], default: 1.0) – Gamma

jax_xc.functionals.gga_k_dk(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None) → Callable

A. E. DePristo and J. D. Kress., Phys. Rev. A 35, 438 (1987) 10.1103/PhysRevA.35.438

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – constant term in numerator

• _a1 (Optional[float], default: 0.002894915269207321) – coefficient for x^2 in numerator

• _a2 (Optional[float], default: 0.00013261312158741373) – coefficient for x^4 in numerator

• _a3 (Optional[float], default: -5.540398637453735e-07) – coefficient for x^6 in numerator

• _a4 (Optional[float], default: 2.297777234019837e-09) – coefficient for x^8 in numerator

• _b0 (Optional[float], default: 1.0) – constant term in denominator

• _b1 (Optional[float], default: -0.00015236396153722742) – coefficient for x^2 in denominator

• _b2 (Optional[float], default: 9.284072099806483e-05) – coefficient for x^4 in denominator

• _b3 (Optional[float], default: 8.398620696364157e-08) – coefficient for x^6 in denominator

• _b4 (Optional[float], default: 0.0) – coefficient for x^8 in denominator

jax_xc.functionals.gga_k_ernzerhof(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None) → Callable

M. Ernzerhof., J. Mol. Struct.: THEOCHEM 501–502, 59 (2000) 10.1016/S0166-1280(99)00414-5

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 135.0) – constant term in numerator

• _a1 (Optional[float], default: 0.4607486196885757) – coefficient for x^2 in numerator

• _a2 (Optional[float], default: 0.0013538857815365293) – coefficient for x^4 in numerator

• _a3 (Optional[float], default: 0.0) – coefficient for x^6 in numerator

• _a4 (Optional[float], default: 0.0) – coefficient for x^8 in numerator

• _b0 (Optional[float], default: 135.0) – constant term in denominator

• _b1 (Optional[float], default: 0.049365923538061685) – coefficient for x^2 in denominator

• _b2 (Optional[float], default: 0.0) – coefficient for x^4 in denominator

• _b3 (Optional[float], default: 0.0) – coefficient for x^6 in denominator

• _b4 (Optional[float], default: 0.0) – coefficient for x^8 in denominator

jax_xc.functionals.gga_k_exp4(polarized: bool = True) → Callable

V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) 10.1007/s10820-006-9019-8

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_fr_b88(polarized: bool = True) → Callable

P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) 10.1016/0009-2614(94)01321-L

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_fr_pw86(polarized: bool = True) → Callable

P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) 10.1016/0009-2614(94)01321-L

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_gds08(polarized: bool = True) → Callable

L. M. Ghiringhelli and L. Delle Site., Phys. Rev. B 77, 073104 (2008) 10.1103/PhysRevB.77.073104

Mixing of the following functionals:

gga_k_vw (coefficient: 1.0) lda_k_gds08_worker (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_ge2(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

1. 19. Kompaneets and E. S. Pavlovskii., Zh. Eksp. Teor. Fiz. 31, 427 (1956)

4. 1. Kirznits., Zh. Eksp. Teor. Fiz. 32, 115 (1957)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 0.1111111111111111) – Lambda

• _gamma (Optional[float], default: 1.0) – Gamma

jax_xc.functionals.gga_k_ghds10(polarized: bool = True) → Callable

L. M. Ghiringhelli, I. P. Hamilton, and L. D. Site., J. Chem. Phys. 132, 014106 (2010) 10.1063/1.3280953

Mixing of the following functionals:

gga_k_tfvw (coefficient: 1.0) lda_k_gds08_worker (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_ghds10r(polarized: bool = True) → Callable

S. B. Trickey, V. V. Karasiev, and A. Vela., Phys. Rev. B 84, 075146 (2011) 10.1103/PhysRevB.84.075146

L. M. Ghiringhelli, I. P. Hamilton, and L. D. Site., J. Chem. Phys. 132, 014106 (2010) 10.1063/1.3280953

Mixing of the following functionals:

gga_k_tfvw (coefficient: 1.0) lda_k_gds08_worker (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_golden(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

S. Golden., Phys. Rev. 105, 604 (1957) 10.1103/PhysRev.105.604

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 0.28888888888888886) – Lambda

• _gamma (Optional[float], default: 1.0) – Gamma

jax_xc.functionals.gga_k_gp85(polarized: bool = True, N: float | None = None) → Callable

S. K. Ghosh and R. G. Parr., J. Chem. Phys. 82, 3307 (1985) 10.1063/1.448229

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.gga_k_gr(polarized: bool = True, N: float | None = None) → Callable

J. L. Gázquez and J. Robles., J. Chem. Phys. 76, 1467 (1982) 10.1063/1.443107

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.gga_k_lc94(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _d: float | None = None, _f: float | None = None, _alpha: float | None = None, _expo: float | None = None) → Callable

A. Lembarki and H. Chermette., Phys. Rev. A 50, 5328 (1994) 10.1103/PhysRevA.50.5328

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.093907) – a parameter

• _b (Optional[float], default: 76.32) – b parameter

• _c (Optional[float], default: 0.26608) – c parameter

• _d (Optional[float], default: -0.0809615) – d parameter

• _f (Optional[float], default: 5.7767e-05) – f parameter

• _alpha (Optional[float], default: 100.0) – alpha parameter

• _expo (Optional[float], default: 4.0) – exponent

jax_xc.functionals.gga_k_lgap(polarized: bool = True, _kappa: float | None = None, _mu1: float | None = None, _mu2: float | None = None, _mu3: float | None = None) → Callable

L. A. Constantin, E. Fabiano, S. Śmiga, and F. Della Sala., Phys. Rev. B 95, 115153 (2017) 10.1103/PhysRevB.95.115153

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.8) – kappa parameter

• _mu1 (Optional[float], default: 0.016375) – mu1 parameter

• _mu2 (Optional[float], default: 0.2317340703125) – mu2 parameter

• _mu3 (Optional[float], default: 0.03653651653161553) – mu3 parameter

jax_xc.functionals.gga_k_lgap_ge(polarized: bool = True, _mu1: float | None = None, _mu2: float | None = None, _mu3: float | None = None) → Callable

L. A. Constantin, E. Fabiano, S. Śmiga, and F. Della Sala., Phys. Rev. B 95, 115153 (2017) 10.1103/PhysRevB.95.115153

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _mu1 (Optional[float], default: 0.0131) – mu1 parameter

• _mu2 (Optional[float], default: 0.18528) – mu2 parameter

• _mu3 (Optional[float], default: 0.0262) – mu3 parameter

jax_xc.functionals.gga_k_lieb(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

E. H. Lieb., Rev. Mod. Phys. 53, 603 (1981) 10.1103/RevModPhys.53.603

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 0.185909191) – Lambda

• _gamma (Optional[float], default: 1.0) – Gamma

jax_xc.functionals.gga_k_lkt(polarized: bool = True, _a: float | None = None) → Callable

K. Luo, V. V. Karasiev, and S. B. Trickey., Phys. Rev. B 98, 041111 (2018) 10.1103/PhysRevB.98.041111

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.3) – a

jax_xc.functionals.gga_k_llp(polarized: bool = True) → Callable

H. Lee, C. Lee, and R. G. Parr., Phys. Rev. A 44, 768 (1991) 10.1103/PhysRevA.44.768

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_ludena(polarized: bool = True, N: float | None = None) → Callable

5. 22. Ludeña. In F. B. Malik, editor, Cond. Matt. Theor., volume 1, 183. New York, 1986. Plenum.

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.gga_k_meyer(polarized: bool = True) → Callable

A. Meyer, G. C. Wang, and W. H. Young., Z. Naturforsch. A 31, 898 (1976) 10.1515/zna-1976-0804

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_ol1(polarized: bool = True) → Callable

H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) 10.1002/qua.560400309

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_ol2(polarized: bool = True) → Callable

H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) 10.1002/qua.560400309

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_pbe2(polarized: bool = True, _a: float | None = None, _c1: float | None = None, _c2: float | None = None, _c3: float | None = None) → Callable

V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) 10.1007/s10820-006-9019-8

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.2942) – a

• _c1 (Optional[float], default: 2.0309) – c1

• _c2 (Optional[float], default: 0.0) – c2

• _c3 (Optional[float], default: 0.0) – c3

jax_xc.functionals.gga_k_pbe3(polarized: bool = True, _a: float | None = None, _c1: float | None = None, _c2: float | None = None, _c3: float | None = None) → Callable

V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) 10.1007/s10820-006-9019-8

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 4.1355) – a

• _c1 (Optional[float], default: -3.7425) – c1

• _c2 (Optional[float], default: 50.258) – c2

• _c3 (Optional[float], default: 0.0) – c3

jax_xc.functionals.gga_k_pbe4(polarized: bool = True, _a: float | None = None, _c1: float | None = None, _c2: float | None = None, _c3: float | None = None) → Callable

V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) 10.1007/s10820-006-9019-8

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.7107) – a

• _c1 (Optional[float], default: -7.2333) – c1

• _c2 (Optional[float], default: 61.645) – c2

• _c3 (Optional[float], default: -93.683) – c3

jax_xc.functionals.gga_k_pearson(polarized: bool = True) → Callable

D. J. Lacks and R. G. Gordon., J. Chem. Phys. 100, 4446 (1994) 10.1063/1.466274

E. W. Pearson and R. G. Gordon., J. Chem. Phys. 82, 881 (1985) 10.1063/1.448516

E. W. Pearson. Theory and application of the electron gas model. PhD thesis, Harvard University, 1983. URL: http://discovery.lib.harvard.edu/?itemid=|library/m/aleph|001176470. ` <http://discovery.lib.harvard.edu/?itemid=|library/m/aleph|001176470>`_

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_perdew(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None) → Callable

J. P. Perdew., Phys. Lett. A 165, 79 (1992) 10.1016/0375-9601(92)91058-Y

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – constant term in numerator

• _a1 (Optional[float], default: 1.4545833923568336) – coefficient for x^2 in numerator

• _a2 (Optional[float], default: 0.004432161727584875) – coefficient for x^4 in numerator

• _a3 (Optional[float], default: 0.0) – coefficient for x^6 in numerator

• _a4 (Optional[float], default: 0.0) – coefficient for x^8 in numerator

• _b0 (Optional[float], default: 1.0) – constant term in denominator

• _b1 (Optional[float], default: 1.4515358693437506) – coefficient for x^2 in denominator

• _b2 (Optional[float], default: 0.0) – coefficient for x^4 in denominator

• _b3 (Optional[float], default: 0.0) – coefficient for x^6 in denominator

• _b4 (Optional[float], default: 0.0) – coefficient for x^8 in denominator

jax_xc.functionals.gga_k_pg1(polarized: bool = True, _mu: float | None = None) → Callable

L. A. Constantin, E. Fabiano, and F. Della Sala., J. Phys. Chem. Lett. 9, 4385-4390 (2018) 10.1021/acs.jpclett.8b01926

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _mu (Optional[float], default: 1.0) – Prefactor in exponent

jax_xc.functionals.gga_k_rational_p(polarized: bool = True, _C2: float | None = None, _p: float | None = None) → Callable

J. Lehtomäki and O. Lopez-Acevedo., Phys. Rev. B 100, 165111 (2019) 10.1103/PhysRevB.100.165111

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _C2 (Optional[float], default: 0.7687) – Coefficient for s^2

• _p (Optional[float], default: 1.5) – Exponent

jax_xc.functionals.gga_k_revapbe(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) 10.1103/PhysRevLett.106.186406

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_revapbeint(polarized: bool = True) → Callable

S. Laricchia, E. Fabiano, L. A. Constantin, and F. Della Sala., J. Chem. Theory Comput. 7, 2439 (2011) 10.1021/ct200382w

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_tfvw(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

C. F. von Weizsäcker., Z. Phys. 96, 431 (1935) 10.1007/BF01337700

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 1.0) – Lambda

• _gamma (Optional[float], default: 1.0) – Gamma

jax_xc.functionals.gga_k_tfvw_opt(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

L. A. Espinosa Leal, A. Karpenko, M. A. Caro, and O. Lopez-Acevedo., Phys. Chem. Chem. Phys. 17, 31463-31471 (2015) 10.1039/C5CP01211B

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 0.599) – Lambda

• _gamma (Optional[float], default: 0.697) – Gamma

jax_xc.functionals.gga_k_thakkar(polarized: bool = True) → Callable

A. J. Thakkar., Phys. Rev. A 46, 6920 (1992) 10.1103/PhysRevA.46.6920

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_tkvln(polarized: bool = True) → Callable

S. B. Trickey, V. V. Karasiev, and A. Vela., Phys. Rev. B 84, 075146 (2011) 10.1103/PhysRevB.84.075146

L. M. Ghiringhelli, I. P. Hamilton, and L. D. Site., J. Chem. Phys. 132, 014106 (2010) 10.1063/1.3280953

Mixing of the following functionals:

gga_k_tfvw (coefficient: 1.0) lda_k_gds08_worker (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_tw1(polarized: bool = True) → Callable

F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) 10.1002/qua.10306

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_tw2(polarized: bool = True) → Callable

F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) 10.1002/qua.10306

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_tw3(polarized: bool = True) → Callable

F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) 10.1002/qua.10306

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_tw4(polarized: bool = True) → Callable

F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) 10.1002/qua.10306

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_k_vjks(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None) → Callable

L. Vitos, B. Johansson, J. Kollár, and H. L. Skriver., Phys. Rev. A 61, 052511 (2000) 10.1103/PhysRevA.61.052511

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – constant term in numerator

• _a1 (Optional[float], default: 0.01471762733748079) – coefficient for x^2 in numerator

• _a2 (Optional[float], default: 0.0) – coefficient for x^4 in numerator

• _a3 (Optional[float], default: -1.9204159512886074e-07) – coefficient for x^6 in numerator

• _a4 (Optional[float], default: 0.0) – coefficient for x^8 in numerator

• _b0 (Optional[float], default: 1.0) – constant term in denominator

• _b1 (Optional[float], default: 0.010714050938543988) – coefficient for x^2 in denominator

• _b2 (Optional[float], default: 1.1670495436844882e-05) – coefficient for x^4 in denominator

• _b3 (Optional[float], default: 0.0) – coefficient for x^6 in denominator

• _b4 (Optional[float], default: 0.0) – coefficient for x^8 in denominator

jax_xc.functionals.gga_k_vsk(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None) → Callable

L. Vitos, H. L. Skriver, and J. Kollár., Phys. Rev. B 57, 12611 (1998) 10.1103/PhysRevB.57.12611

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – constant term in numerator

• _a1 (Optional[float], default: 0.002894915269207321) – coefficient for x^2 in numerator

• _a2 (Optional[float], default: 0.0) – coefficient for x^4 in numerator

• _a3 (Optional[float], default: 1.008496627814284e-07) – coefficient for x^6 in numerator

• _a4 (Optional[float], default: 0.0) – coefficient for x^8 in numerator

• _b0 (Optional[float], default: 1.0) – constant term in denominator

• _b1 (Optional[float], default: -0.00015236396153722742) – coefficient for x^2 in denominator

• _b2 (Optional[float], default: 3.6772206412103267e-06) – coefficient for x^4 in denominator

• _b3 (Optional[float], default: 0.0) – coefficient for x^6 in denominator

• _b4 (Optional[float], default: 0.0) – coefficient for x^8 in denominator

jax_xc.functionals.gga_k_vt84f(polarized: bool = True, _mu: float | None = None, _alpha: float | None = None) → Callable

V. V. Karasiev, D. Chakraborty, O. A. Shukruto, and S. B. Trickey., Phys. Rev. B 88, 161108 (2013) 10.1103/PhysRevB.88.161108

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _mu (Optional[float], default: 2.778) – mu parameter

• _alpha (Optional[float], default: 1.2965) – alpha parameter

jax_xc.functionals.gga_k_vw(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

C. F. von Weizsäcker., Z. Phys. 96, 431 (1935) 10.1007/BF01337700

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 1.0) – Lambda

• _gamma (Optional[float], default: 0.0) – Gamma

jax_xc.functionals.gga_k_yt65(polarized: bool = True, _lambda_: float | None = None, _gamma: float | None = None) → Callable

K. Yonei and Y. Tomishima., J. Phys. Soc. Jpn. 20, 1051 (1965) 10.1143/JPSJ.20.1051

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _lambda_ (Optional[float], default: 0.2) – Lambda

• _gamma (Optional[float], default: 1.0) – Gamma

jax_xc.functionals.gga_x_2d_b86(polarized: bool = True) → Callable

J. G. Vilhena, E. Räsänen, M. A. L. Marques, and S. Pittalis., J. Chem. Theory Comput. 10, 1837-1842 (2014) 10.1021/ct4010728

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_2d_b86_mgc(polarized: bool = True) → Callable

S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques., Phys. Rev. A 79, 012503 (2009) 10.1103/PhysRevA.79.012503

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_2d_b88(polarized: bool = True) → Callable

J. G. Vilhena, E. Räsänen, M. A. L. Marques, and S. Pittalis., J. Chem. Theory Comput. 10, 1837-1842 (2014) 10.1021/ct4010728

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_2d_pbe(polarized: bool = True) → Callable

J. G. Vilhena, E. Räsänen, M. A. L. Marques, and S. Pittalis., J. Chem. Theory Comput. 10, 1837-1842 (2014) 10.1021/ct4010728

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_airy(polarized: bool = True) → Callable

L. A. Constantin, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. B 80, 035125 (2009) 10.1103/PhysRevB.80.035125

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_ak13(polarized: bool = True, _B1: float | None = None, _B2: float | None = None) → Callable

R. Armiento and S. Kümmel., Phys. Rev. Lett. 111, 036402 (2013) 10.1103/PhysRevLett.111.036402

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _B1 (Optional[float], default: 1.7495901559886304) – B1

• _B2 (Optional[float], default: -1.6261333658651738) – B2

jax_xc.functionals.gga_x_am05(polarized: bool = True, _alpha: float | None = None, _c: float | None = None) → Callable

R. Armiento and A. E. Mattsson., Phys. Rev. B 72, 085108 (2005) 10.1103/PhysRevB.72.085108

A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson., J. Chem. Phys. 128, 084714 (2008) 10.1063/1.2835596

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 2.804) – alpha

• _c (Optional[float], default: 0.7168) – c

jax_xc.functionals.gga_x_apbe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) 10.1103/PhysRevLett.106.186406

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.26) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_b86(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _omega: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 84, 4524 (1986) 10.1063/1.450025

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.003868780689639527) – Small x limit

• _gamma (Optional[float], default: 0.004) – Parameter in the denominator

• _omega (Optional[float], default: 1.0) – Exponent of denominator

jax_xc.functionals.gga_x_b86_mgc(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _omega: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 84, 4524 (1986) 10.1063/1.450025

A. D. Becke., J. Chem. Phys. 85, 7184 (1986) 10.1063/1.451353

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0040299798850411735) – Small x limit

• _gamma (Optional[float], default: 0.007) – Parameter in the denominator

• _omega (Optional[float], default: 0.8) – Exponent of denominator

jax_xc.functionals.gga_x_b86_r(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _omega: float | None = None) → Callable

I. Hamada., Phys. Rev. B 89, 121103 (2014) 10.1103/PhysRevB.89.121103

A. D. Becke., J. Chem. Phys. 84, 4524 (1986) 10.1063/1.450025

A. D. Becke., J. Chem. Phys. 85, 7184 (1986) 10.1063/1.451353

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.002031519487163032) – Small x limit

• _gamma (Optional[float], default: 0.0028556641652558784) – Parameter in the denominator

• _omega (Optional[float], default: 0.8) – Exponent of denominator

jax_xc.functionals.gga_x_b88(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None) → Callable

A. D. Becke., Phys. Rev. A 38, 3098 (1988) 10.1103/PhysRevA.38.3098

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0042) – beta/X_FACTOR_C is the coefficient of the gradient expansion

• _gamma (Optional[float], default: 6.0) – gamma should be 6 to get the right asymptotics of Ex

jax_xc.functionals.gga_x_b88_6311g(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None) → Callable

J. M. Ugalde, C. Sarasola, and M. Aguado., J. Phys. B: At., Mol. Opt. Phys. 27, 423–427 (1994) 10.1088/0953-4075/27/3/009

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0051) – beta/X_FACTOR_C is the coefficient of the gradient expansion

• _gamma (Optional[float], default: 6.0) – gamma should be 6 to get the right asymptotics of Ex

jax_xc.functionals.gga_x_b88m(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None) → Callable

E. Proynov, H. Chermette, and D. R. Salahub., J. Chem. Phys. 113, 10013-10027 (2000) 10.1063/1.1321309

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0045) – beta/X_FACTOR_C is the coefficient of the gradient expansion

• _gamma (Optional[float], default: 6.0) – gamma should be 6 to get the right asymptotics of Ex

jax_xc.functionals.gga_x_bayesian(polarized: bool = True) → Callable

J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen., Phys. Rev. Lett. 95, 216401 (2005) 10.1103/PhysRevLett.95.216401

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_bcgp(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

11. Burke, A. Cancio, T. Gould, and S. Pittalis., ArXiv e-prints (2014)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.249) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_beefvdw(polarized: bool = True) → Callable

J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen., Phys. Rev. B 85, 235149 (2012) 10.1103/PhysRevB.85.235149

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_bpccac(polarized: bool = True) → Callable

E. Brémond, D. Pilard, I. Ciofini, H. Chermette, C. Adamo, and P. Cortona., Theor. Chem. Acc. 131, 1184 (2012) 10.1007/s00214-012-1184-0

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_c09x(polarized: bool = True) → Callable

V. R. Cooper., Phys. Rev. B 81, 161104 (2010) 10.1103/PhysRevB.81.161104

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_cap(polarized: bool = True, _alphaoAx: float | None = None, _c: float | None = None) → Callable

J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Phys. 142, 054105 (2015) 10.1063/1.4906606

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alphaoAx (Optional[float], default: -0.2195149727645171) – alphaoAx

• _c (Optional[float], default: 0.05240533950570443) – c

jax_xc.functionals.gga_x_chachiyo(polarized: bool = True) → Callable

T. Chachiyo and H. Chachiyo., Molecules 25, 3485 (2020) 10.3390/molecules25153485

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_dk87_r1(polarized: bool = True, _a1: float | None = None, _b1: float | None = None, _alpha: float | None = None) → Callable

A. E. DePristo and J. D. Kress., J. Chem. Phys. 86, 1425 (1987) 10.1063/1.452230

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a1 (Optional[float], default: 0.861504) – a1 parameter

• _b1 (Optional[float], default: 0.044286) – b1 parameter

• _alpha (Optional[float], default: 1.0) – alpha parameter

jax_xc.functionals.gga_x_dk87_r2(polarized: bool = True, _a1: float | None = None, _b1: float | None = None, _alpha: float | None = None) → Callable

A. E. DePristo and J. D. Kress., J. Chem. Phys. 86, 1425 (1987) 10.1063/1.452230

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a1 (Optional[float], default: 0.861213) – a1 parameter

• _b1 (Optional[float], default: 0.042076) – b1 parameter

• _alpha (Optional[float], default: 0.98) – alpha parameter

jax_xc.functionals.gga_x_eb88(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None) → Callable

P. Elliott and K. Burke., Can. J. Chem. 87, 1485-1491 (2009) 10.1139/V09-095

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.003968502629920499) – beta/X_FACTOR_C is the coefficient of the gradient expansion

• _gamma (Optional[float], default: 6.0) – gamma should be 6 to get the right asymptotics of Ex

jax_xc.functionals.gga_x_ecmv92(polarized: bool = True, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None) → Callable

E. Engel, J. A. Chevary, L. D. Macdonald, and S. H. Vosko., Z. Phys. D: At., Mol. Clusters 23, 7–14 (1992) 10.1007/BF01436696

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a1 (Optional[float], default: 27.8428) – a1

• _a2 (Optional[float], default: 11.7683) – a2

• _a3 (Optional[float], default: 0.0) – a3

• _b1 (Optional[float], default: 27.5026) – b1

• _b2 (Optional[float], default: 5.7728) – b2

• _b3 (Optional[float], default: 0.0) – b3

jax_xc.functionals.gga_x_ev93(polarized: bool = True, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None) → Callable

E. Engel and S. H. Vosko., Phys. Rev. B 47, 13164–13174 (1993) 10.1103/PhysRevB.47.13164

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a1 (Optional[float], default: 1.647127) – a1

• _a2 (Optional[float], default: 0.980118) – a2

• _a3 (Optional[float], default: 0.017399) – a3

• _b1 (Optional[float], default: 1.523671) – b1

• _b2 (Optional[float], default: 0.367229) – b2

• _b3 (Optional[float], default: 0.011282) – b3

jax_xc.functionals.gga_x_fd_lb94(polarized: bool = True, _beta: float | None = None) → Callable

A. P. Gaiduk and V. N. Staroverov., Phys. Rev. A 83, 012509 (2011) 10.1103/PhysRevA.83.012509

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.05) – beta parameter

jax_xc.functionals.gga_x_fd_revlb94(polarized: bool = True, _beta: float | None = None) → Callable

A. P. Gaiduk and V. N. Staroverov., Phys. Rev. A 83, 012509 (2011) 10.1103/PhysRevA.83.012509

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.004) – beta parameter

jax_xc.functionals.gga_x_ft97_a(polarized: bool = True, _beta0: float | None = None, _beta1: float | None = None, _beta2: float | None = None) → Callable

M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) 10.1080/002689797170950

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta0 (Optional[float], default: 0.00293) – beta0

• _beta1 (Optional[float], default: 0.0) – beta1

• _beta2 (Optional[float], default: 0.0) – beta2

jax_xc.functionals.gga_x_ft97_b(polarized: bool = True, _beta0: float | None = None, _beta1: float | None = None, _beta2: float | None = None) → Callable

M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) 10.1080/002689797170950

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta0 (Optional[float], default: 0.002913644) – beta0

• _beta1 (Optional[float], default: 0.0009474169) – beta1

• _beta2 (Optional[float], default: 6255746.320201) – beta2

jax_xc.functionals.gga_x_g96(polarized: bool = True) → Callable

P. M. W. Gill., Mol. Phys. 89, 433 (1996) 10.1080/002689796173813

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_gam(polarized: bool = True, _CC00: float | None = None, _CC01: float | None = None, _CC02: float | None = None, _CC03: float | None = None, _CC10: float | None = None, _CC11: float | None = None, _CC12: float | None = None, _CC13: float | None = None, _CC20: float | None = None, _CC21: float | None = None, _CC22: float | None = None, _CC23: float | None = None, _CC30: float | None = None, _CC31: float | None = None, _CC32: float | None = None, _CC33: float | None = None) → Callable

H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar., Phys. Chem. Chem. Phys. 17, 12146-12160 (2015) 10.1039/C5CP01425E

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _CC00 (Optional[float], default: 1.3273) – _CC00

• _CC01 (Optional[float], default: 0.886102) – _CC01

• _CC02 (Optional[float], default: -5.73833) – _CC02

• _CC03 (Optional[float], default: 8.60197) – _CC03

• _CC10 (Optional[float], default: -0.786018) – _CC10

• _CC11 (Optional[float], default: -4.78787) – _CC11

• _CC12 (Optional[float], default: 3.90989) – _CC12

• _CC13 (Optional[float], default: -2.11611) – _CC13

• _CC20 (Optional[float], default: 0.802575) – _CC20

• _CC21 (Optional[float], default: 14.4363) – _CC21

• _CC22 (Optional[float], default: 8.42735) – _CC22

• _CC23 (Optional[float], default: -6.21552) – _CC23

• _CC30 (Optional[float], default: -0.142331) – _CC30

• _CC31 (Optional[float], default: -13.4598) – _CC31

• _CC32 (Optional[float], default: 1.52355) – _CC32

• _CC33 (Optional[float], default: -10.053) – _CC33

jax_xc.functionals.gga_x_gg99(polarized: bool = True) → Callable

A. T.B. Gilbert and P. M.W. Gill., Chem. Phys. Lett. 312, 511 - 521 (1999) 10.1016/S0009-2614(99)00836-2

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_hcth_a(polarized: bool = True) → Callable

F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) 10.1063/1.477267

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_herman(polarized: bool = True) → Callable

F. Herman, J. P. V. Dyke, and I. B. Ortenburger., Phys. Rev. Lett. 22, 807 (1969) 10.1103/PhysRevLett.22.807

F. Herman, I. B. Ortenburger, and J. P. V. Dyke., Int. J. Quantum Chem. 4, 827 (1970) 10.1002/qua.560040746

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_hjs_b88(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _omega: float | None = None) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.00968615) – a0

• _a1 (Optional[float], default: -0.0242498) – a1

• _a2 (Optional[float], default: 0.0259009) – a2

• _a3 (Optional[float], default: -0.0136606) – a3

• _a4 (Optional[float], default: 0.00309606) – a4

• _a5 (Optional[float], default: -7.32583e-05) – a5

• _b0 (Optional[float], default: -2.50356) – b0

• _b1 (Optional[float], default: 2.79656) – b1

• _b2 (Optional[float], default: -1.79401) – b2

• _b3 (Optional[float], default: 0.714888) – b3

• _b4 (Optional[float], default: -0.165924) – b4

• _b5 (Optional[float], default: 0.0118379) – b5

• _b6 (Optional[float], default: 0.0037806) – b6

• _b7 (Optional[float], default: -0.000157905) – b7

• _b8 (Optional[float], default: 1.45323e-06) – b8

• _omega (Optional[float], default: 0.11) – omega

jax_xc.functionals.gga_x_hjs_b88_v2(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _omega: float | None = None) → Callable

E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) 10.1021/ct800530u

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.0253933) – a0

• _a1 (Optional[float], default: -0.0673075) – a1

• _a2 (Optional[float], default: 0.0891476) – a2

• _a3 (Optional[float], default: -0.0454168) – a3

• _a4 (Optional[float], default: -0.00765813) – a4

• _a5 (Optional[float], default: 0.0142506) – a5

• _b0 (Optional[float], default: -2.6506) – b0

• _b1 (Optional[float], default: 3.91108) – b1

• _b2 (Optional[float], default: -3.31509) – b2

• _b3 (Optional[float], default: 1.54485) – b3

• _b4 (Optional[float], default: -0.198386) – b4

• _b5 (Optional[float], default: -0.136112) – b5

• _b6 (Optional[float], default: 0.0647862) – b6

• _b7 (Optional[float], default: 0.0159586) – b7

• _b8 (Optional[float], default: -0.000245066) – b8

• _omega (Optional[float], default: 0.11) – omega

jax_xc.functionals.gga_x_hjs_b97x(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _omega: float | None = None) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.0027355) – a0

• _a1 (Optional[float], default: 0.043297) – a1

• _a2 (Optional[float], default: -0.0669379) – a2

• _a3 (Optional[float], default: 0.069906) – a3

• _a4 (Optional[float], default: -0.0474635) – a4

• _a5 (Optional[float], default: 0.0153092) – a5

• _b0 (Optional[float], default: 15.8279) – b0

• _b1 (Optional[float], default: -26.8145) – b1

• _b2 (Optional[float], default: 17.8127) – b2

• _b3 (Optional[float], default: -5.98246) – b3

• _b4 (Optional[float], default: 1.25408) – b4

• _b5 (Optional[float], default: -0.270783) – b5

• _b6 (Optional[float], default: 0.0919536) – b6

• _b7 (Optional[float], default: -0.014096) – b7

• _b8 (Optional[float], default: 0.0045466) – b8

• _omega (Optional[float], default: 0.11) – omega

jax_xc.functionals.gga_x_hjs_pbe(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _omega: float | None = None) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.0159941) – a0

• _a1 (Optional[float], default: 0.0852995) – a1

• _a2 (Optional[float], default: -0.160368) – a2

• _a3 (Optional[float], default: 0.152645) – a3

• _a4 (Optional[float], default: -0.0971263) – a4

• _a5 (Optional[float], default: 0.0422061) – a5

• _b0 (Optional[float], default: 5.33319) – b0

• _b1 (Optional[float], default: -12.478) – b1

• _b2 (Optional[float], default: 11.0988) – b2

• _b3 (Optional[float], default: -5.11013) – b3

• _b4 (Optional[float], default: 1.71468) – b4

• _b5 (Optional[float], default: -0.61038) – b5

• _b6 (Optional[float], default: 0.307555) – b6

• _b7 (Optional[float], default: -0.0770547) – b7

• _b8 (Optional[float], default: 0.033484) – b8

• _omega (Optional[float], default: 0.11) – omega

jax_xc.functionals.gga_x_hjs_pbe_sol(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _omega: float | None = None) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.0047333) – a0

• _a1 (Optional[float], default: 0.0403304) – a1

• _a2 (Optional[float], default: -0.0574615) – a2

• _a3 (Optional[float], default: 0.0435395) – a3

• _a4 (Optional[float], default: -0.0216251) – a4

• _a5 (Optional[float], default: 0.0063721) – a5

• _b0 (Optional[float], default: 8.52056) – b0

• _b1 (Optional[float], default: -13.9885) – b1

• _b2 (Optional[float], default: 9.28583) – b2

• _b3 (Optional[float], default: -3.27287) – b3

• _b4 (Optional[float], default: 0.843499) – b4

• _b5 (Optional[float], default: -0.235543) – b5

• _b6 (Optional[float], default: 0.0847074) – b6

• _b7 (Optional[float], default: -0.0171561) – b7

• _b8 (Optional[float], default: 0.0050552) – b8

• _omega (Optional[float], default: 0.11) – omega

jax_xc.functionals.gga_x_htbs(polarized: bool = True) → Callable

P. Haas, F. Tran, P. Blaha, and K. Schwarz., Phys. Rev. B 83, 205117 (2011) 10.1103/PhysRevB.83.205117

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_ityh(polarized: bool = True, _omega: float | None = None) → Callable

H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao., J. Chem. Phys. 115, 3540 (2001) 10.1063/1.1383587

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.2) – screening parameter

jax_xc.functionals.gga_x_ityh_optx(polarized: bool = True, _a: float | None = None, _b: float | None = None, _gamma: float | None = None, _omega: float | None = None) → Callable

N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) 10.1080/00268970010018431

H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao., J. Chem. Phys. 115, 3540 (2001) 10.1063/1.1383587

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.05151) – a

• _b (Optional[float], default: 1.5385818404305593) – b

• _gamma (Optional[float], default: 0.006) – gamma

• _omega (Optional[float], default: 0.2) – omega

jax_xc.functionals.gga_x_ityh_pbe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None, _omega: float | None = None) → Callable

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) 10.1103/PhysRevLett.78.1396

H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao., J. Chem. Phys. 115, 3540 (2001) 10.1063/1.1383587

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion

• _omega (Optional[float], default: 0.33) – Range-separation parameter

jax_xc.functionals.gga_x_kgg99(polarized: bool = True) → Callable

A. T.B. Gilbert and P. M.W. Gill., Chem. Phys. Lett. 312, 511 - 521 (1999) 10.1016/S0009-2614(99)00836-2

Mixing of the following functionals:

lda_x (coefficient: -0.05050908122584938) gga_x_gg99 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_kt1(polarized: bool = True, _gamma: float | None = None, _delta: float | None = None) → Callable

T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) 10.1063/1.1590634

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: -0.006) – gamma

• _delta (Optional[float], default: 0.1) – delta

jax_xc.functionals.gga_x_lag(polarized: bool = True) → Callable

L. Vitos, B. Johansson, J. Kollár, and H. L. Skriver., Phys. Rev. B 62, 10046 (2000) 10.1103/PhysRevB.62.10046

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_lambda_ch_n(polarized: bool = True, _N: float | None = None, _kappa: float | None = None, _mu: float | None = None) → Callable

M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) 10.1021/ct8005634

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _N (Optional[float], default: 1e+23) – Number of electrons

• _kappa (Optional[float], default: 0.2195149727645171) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 2.215) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_lambda_lo_n(polarized: bool = True, _N: float | None = None, _kappa: float | None = None, _mu: float | None = None) → Callable

M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) 10.1021/ct8005634

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _N (Optional[float], default: 1e+23) – Number of electrons

• _kappa (Optional[float], default: 0.2195149727645171) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 2.273) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_lambda_oc2_n(polarized: bool = True, _N: float | None = None, _kappa: float | None = None, _mu: float | None = None) → Callable

M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) 10.1021/ct8005634

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _N (Optional[float], default: 1e+23) – Number of electrons

• _kappa (Optional[float], default: 0.2195149727645171) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 2.0) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_lb(polarized: bool = True) → Callable

R. van Leeuwen and E. J. Baerends., Phys. Rev. A 49, 2421 (1994) 10.1103/PhysRevA.49.2421

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_lbm(polarized: bool = True) → Callable

P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends., J. Chem. Phys. 112, 1344 (2000) 10.1063/1.480688

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_lg93(polarized: bool = True) → Callable

D. J. Lacks and R. G. Gordon., Phys. Rev. A 47, 4681 (1993) 10.1103/PhysRevA.47.4681

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_lspbe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None, _alpha: float | None = None) → Callable

J. C. Pacheco-Kato, J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 651, 268-273 (2016) 10.1016/j.cplett.2016.03.028

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion of the full Lspbe functional

• _alpha (Optional[float], default: 0.00145165) – Exponent that should satisfy the PW91 criterion

jax_xc.functionals.gga_x_lsrpbe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None, _alpha: float | None = None) → Callable

J. C. Pacheco-Kato, J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 651, 268-273 (2016) 10.1016/j.cplett.2016.03.028

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion of the full Lspbe functional

• _alpha (Optional[float], default: 0.00680892) – Exponent that should satisfy the PW91 criterion

jax_xc.functionals.gga_x_lv_rpw86(polarized: bool = True) → Callable

K. Berland and P. Hyldgaard., Phys. Rev. B 89, 035412 (2014) 10.1103/PhysRevB.89.035412

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_mb88(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None) → Callable

V. Tognetti and C. Adamo., J. Phys. Chem. A 113, 14415 (2009) 10.1021/jp903672e

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0011) – beta/X_FACTOR_C is the coefficient of the gradient expansion

• _gamma (Optional[float], default: 6.0) – gamma should be 6 to get the right asymptotics of Ex

jax_xc.functionals.gga_x_mpbe(polarized: bool = True) → Callable

C. Adamo and V. Barone., J. Chem. Phys. 116, 5933 (2002) 10.1063/1.1458927

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_mpw91(polarized: bool = True, _bt: float | None = None, _alpha: float | None = None, _expo: float | None = None) → Callable

C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) 10.1063/1.475428

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _bt (Optional[float], default: 0.00426) – a = 6 bt/X2S

• _alpha (Optional[float], default: 100.0) – parameter of the exponential term

• _expo (Optional[float], default: 3.72) – exponent of the power in the numerator

jax_xc.functionals.gga_x_n12(polarized: bool = True, _CC00: float | None = None, _CC01: float | None = None, _CC02: float | None = None, _CC03: float | None = None, _CC10: float | None = None, _CC11: float | None = None, _CC12: float | None = None, _CC13: float | None = None, _CC20: float | None = None, _CC21: float | None = None, _CC22: float | None = None, _CC23: float | None = None, _CC30: float | None = None, _CC31: float | None = None, _CC32: float | None = None, _CC33: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Chem. Theory Comput. 8, 2310 (2012) 10.1021/ct3002656

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _CC00 (Optional[float], default: 1.0) – _CC00

• _CC01 (Optional[float], default: 0.50788) – _CC01

• _CC02 (Optional[float], default: 0.168233) – _CC02

• _CC03 (Optional[float], default: 0.128887) – _CC03

• _CC10 (Optional[float], default: 0.0860211) – _CC10

• _CC11 (Optional[float], default: -17.1008) – _CC11

• _CC12 (Optional[float], default: 65.0814) – _CC12

• _CC13 (Optional[float], default: -70.1726) – _CC13

• _CC20 (Optional[float], default: -0.390755) – _CC20

• _CC21 (Optional[float], default: 51.3392) – _CC21

• _CC22 (Optional[float], default: -166.22) – _CC22

• _CC23 (Optional[float], default: 142.738) – _CC23

• _CC30 (Optional[float], default: 0.403611) – _CC30

• _CC31 (Optional[float], default: -34.4631) – _CC31

• _CC32 (Optional[float], default: 76.1661) – _CC32

• _CC33 (Optional[float], default: -2.41834) – _CC33

jax_xc.functionals.gga_x_ncap(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _mu: float | None = None, _zeta: float | None = None) → Callable

J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Theory Comput. 15, 303-310 (2019) 10.1021/acs.jctc.8b00998

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.3451117169263783) – alpha

• _beta (Optional[float], default: 0.01808569669) – beta

• _mu (Optional[float], default: 0.2195149727645171) – mu

• _zeta (Optional[float], default: 0.30412141859531383) – zeta

jax_xc.functionals.gga_x_ncapr(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _mu: float | None = None, _zeta: float | None = None) → Callable

J. Carmona-Espíndola, A. Flores, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Phys 157, 114109 (2022) 10.1063/5.0096678

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.3431510377915187) – alpha

• _beta (Optional[float], default: 0.017982946634292535) – beta

• _mu (Optional[float], default: 0.2195149727645171) – mu

• _zeta (Optional[float], default: 0.5) – zeta

jax_xc.functionals.gga_x_ol2(polarized: bool = True, _aa: float | None = None, _bb: float | None = None, _cc: float | None = None) → Callable

P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) 10.1016/0009-2614(94)01321-L

H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) 10.1002/qua.560400309

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _aa (Optional[float], default: 0.09564574034649151) – aa

• _bb (Optional[float], default: 0.09564574034649151) – bb

• _cc (Optional[float], default: 4.098833606342553) – cc

jax_xc.functionals.gga_x_optb86b_vdw(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None, _omega: float | None = None) → Callable

J. Klimeš, D. R. Bowler, and A. Michaelides., Phys. Rev. B 83, 195131 (2011) 10.1103/PhysRevB.83.195131

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.002031519487163032) – Small x limit

• _gamma (Optional[float], default: 0.002031519487163032) – Parameter in the denominator

• _omega (Optional[float], default: 0.8) – Exponent of denominator

jax_xc.functionals.gga_x_optb88_vdw(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None) → Callable

J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) 10.1088/0953-8984/22/2/022201

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.00336865923905927) – beta/X_FACTOR_C is the coefficient of the gradient expansion

• _gamma (Optional[float], default: 6.98131700797731) – gamma should be 6 to get the right asymptotics of Ex

jax_xc.functionals.gga_x_optpbe_vdw(polarized: bool = True) → Callable

J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) 10.1088/0953-8984/22/2/022201

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.945268) gga_x_rpbe (coefficient: 0.054732)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_optx(polarized: bool = True, _a: float | None = None, _b: float | None = None, _gamma: float | None = None) → Callable

N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) 10.1080/00268970010018431

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.05151) – a

• _b (Optional[float], default: 1.5385818404305593) – b

• _gamma (Optional[float], default: 0.006) – gamma

jax_xc.functionals.gga_x_pbe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) 10.1103/PhysRevLett.78.1396

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbe_gaussian(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) 10.1103/PhysRevLett.78.1396

Defined through Gaussian implementation.

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804000423825475) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.219510240580611) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbe_jsjr(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

L. S. Pedroza, A. J. R. da Silva, and K. Capelle., Phys. Rev. B 79, 201106 (2009) 10.1103/PhysRevB.79.201106

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.15133393415003682) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbe_mod(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) 10.1103/PhysRevLett.77.3865

J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) 10.1103/PhysRevLett.78.1396

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195164512208958) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbe_mol(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) 10.1063/1.3691197

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.27583) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbe_r(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

Y. Zhang and W. Yang., Phys. Rev. Lett. 80, 890 (1998) 10.1103/PhysRevLett.80.890

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 1.245) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbe_sol(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) 10.1103/PhysRevLett.100.136406

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.12345679012345678) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbe_tca(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008) 10.1016/j.cplett.2008.06.032

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 1.227) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbea(polarized: bool = True) → Callable

G. K. H. Madsen., Phys. Rev. B 75, 195108 (2007) 10.1103/PhysRevB.75.195108

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_pbefe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

R. Sarmiento-Pérez, S. Botti, and M. A. L. Marques., J. Chem. Theory Comput. 11, 3844-3850 (2015) 10.1021/acs.jctc.5b00529

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.437) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.346) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbeint(polarized: bool = True, _kappa: float | None = None, _alpha: float | None = None, _muPBE: float | None = None, _muGE: float | None = None) → Callable

E. Fabiano, L. A. Constantin, and F. Della Sala., Phys. Rev. B 82, 113104 (2010) 10.1103/PhysRevB.82.113104

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _alpha (Optional[float], default: 0.197) – defines the width of the interpolation

• _muPBE (Optional[float], default: 0.2195149727645171) – Limiting value for large s

• _muGE (Optional[float], default: 0.12345679012345678) – Limiting value for small s

jax_xc.functionals.gga_x_pbek1_vdw(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) 10.1088/0953-8984/22/2/022201

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 1.0) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_pbepow(polarized: bool = True) → Callable

Éric Brémond., J. Chem. Phys. 145, 244102 (2016) 10.1063/1.4972815

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_pbetrans(polarized: bool = True) → Callable

Éric Brémond, I. Ciofini, and C. Adamo., Mol. Phys. 114, 1059-1065 (2016) 10.1080/00268976.2015.1132788

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_pw86(polarized: bool = True, _aa: float | None = None, _bb: float | None = None, _cc: float | None = None) → Callable

J. P. Perdew and W. Yue., Phys. Rev. B 33, 8800 (1986) 10.1103/PhysRevB.33.8800

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _aa (Optional[float], default: 1.296) – Coefficient of s^2 term

• _bb (Optional[float], default: 14.0) – Coefficient of s^4 term

• _cc (Optional[float], default: 0.2) – Coefficient of s^6 term

jax_xc.functionals.gga_x_pw91(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _d: float | None = None, _f: float | None = None, _alpha: float | None = None, _expo: float | None = None) → Callable

10. 16. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag.

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 46, 6671 (1992) 10.1103/PhysRevB.46.6671

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) 10.1103/PhysRevB.48.4978.2

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.19645) – a parameter

• _b (Optional[float], default: 7.7956) – b parameter

• _c (Optional[float], default: 0.2743) – c parameter

• _d (Optional[float], default: -0.1508) – d parameter

• _f (Optional[float], default: 0.004) – f parameter

• _alpha (Optional[float], default: 100.0) – alpha parameter

• _expo (Optional[float], default: 4.0) – exponent

jax_xc.functionals.gga_x_pw91_mod(polarized: bool = True, _bt: float | None = None, _alpha: float | None = None, _expo: float | None = None) → Callable

10. 16. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag.

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 46, 6671 (1992) 10.1103/PhysRevB.46.6671

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) 10.1103/PhysRevB.48.4978.2

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _bt (Optional[float], default: 0.0042) – a = 6 bt/X2S

• _alpha (Optional[float], default: 100.0) – parameter of the exponential term

• _expo (Optional[float], default: 4.0) – exponent of the power in the numerator

jax_xc.functionals.gga_x_q1d(polarized: bool = True) → Callable

22. Urso and L. A. Constantin., Eur. Phys. J. B 94, 1–9 (2021)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_q2d(polarized: bool = True) → Callable

L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. Lett. 108, 126402 (2012) 10.1103/PhysRevLett.108.126402

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_revssb_d(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None, _F: float | None = None, _u: float | None = None, _delta: float | None = None) → Callable

M. Swart, M. Solá, and F. M. Bickelhaupt., J. Comput. Chem. 32, 1117-1127 (2011) 10.1002/jcc.21693

Mixing of the following functionals:

lda_x (coefficient: -1.0) gga_x_ssb_sw (coefficient: 1.0) gga_x_kt1 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.082138) – A, Constant s limit

• _B (Optional[float], default: 0.177998) – B in B s^2/(1 + C s^2)

• _C (Optional[float], default: 0.246582) – C in B s^2/(1 + C s^2)

• _D (Optional[float], default: 0.177998) – D in D s^2/(1 + E s^4)

• _E (Optional[float], default: 6.284673) – E in D s^2/(1 + E s^4)

• _F (Optional[float], default: 1.0) – F, prefactor for KT term

• _u (Optional[float], default: -0.618168) – u, reweighting of KT and SSB terms

• _delta (Optional[float], default: 0.1) – delta, KT parameter

jax_xc.functionals.gga_x_rge2(polarized: bool = True) → Callable

A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria., J. Chem. Theory Comput. 5, 763 (2009) 10.1021/ct8005369

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_rpbe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

B. Hammer, L. B. Hansen, and J. K. Nørskov., Phys. Rev. B 59, 7413 (1999) 10.1103/PhysRevB.59.7413

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.2195149727645171) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_x_rpw86(polarized: bool = True, _aa: float | None = None, _bb: float | None = None, _cc: float | None = None) → Callable

É. D. Murray, K. Lee, and D. C. Langreth., J. Chem. Theory Comput. 5, 2754 (2009) 10.1021/ct900365q

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _aa (Optional[float], default: 1.851) – Coefficient of s^2 term

• _bb (Optional[float], default: 17.33) – Coefficient of s^4 term

• _cc (Optional[float], default: 0.163) – Coefficient of s^6 term

jax_xc.functionals.gga_x_s12g(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None) → Callable

M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) 10.1016/j.cplett.2013.06.045

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.03842032) – A parameter

• _B (Optional[float], default: 0.7185796799999999) – B parameter

• _C (Optional[float], default: 0.00403198) – C parameter

• _D (Optional[float], default: 0.00104596) – D parameter

• _E (Optional[float], default: 0.00594635) – E parameter

jax_xc.functionals.gga_x_sfat(polarized: bool = True, _omega: float | None = None) → Callable

A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) 10.1002/qua.560560417

Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) 10.1016/j.cplett.2008.07.103

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.44) – screening parameter

jax_xc.functionals.gga_x_sfat_pbe(polarized: bool = True, _omega: float | None = None) → Callable

A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) 10.1002/qua.560560417

Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) 10.1016/j.cplett.2008.07.103

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.44) – screening parameter

jax_xc.functionals.gga_x_sg4(polarized: bool = True) → Callable

L. A. Constantin, A. Terentjevs, F. Della Sala, P. Cortona, and E. Fabiano., Phys. Rev. B 93, 045126 (2016) 10.1103/PhysRevB.93.045126

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_sogga(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Phys. 128, 184109 (2008) 10.1063/1.2912068

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.5) gga_x_rpbe (coefficient: 0.5)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_sogga11(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None) → Callable

R. Peverati, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. Lett. 2, 1991 (2011) 10.1021/jz200616w

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.552) – kappa

• _mu (Optional[float], default: 0.12345679012345678) – mu

• _a0 (Optional[float], default: 0.5) – a0

• _a1 (Optional[float], default: -2.95535) – a1

• _a2 (Optional[float], default: 15.7974) – a2

• _a3 (Optional[float], default: -91.1804) – a3

• _a4 (Optional[float], default: 96.203) – a4

• _a5 (Optional[float], default: 0.18683) – a5

• _b0 (Optional[float], default: 0.5) – b0

• _b1 (Optional[float], default: 3.50743) – b1

• _b2 (Optional[float], default: -12.9523) – b2

• _b3 (Optional[float], default: 49.787) – b3

• _b4 (Optional[float], default: -33.2545) – b4

• _b5 (Optional[float], default: -11.1396) – b5

jax_xc.functionals.gga_x_ssb(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None, _F: float | None = None, _u: float | None = None, _delta: float | None = None) → Callable

M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) 10.1063/1.3213193

Mixing of the following functionals:

lda_x (coefficient: -1.0) gga_x_ssb_sw (coefficient: 1.0) gga_x_kt1 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.071769) – A, Constant s limit

• _B (Optional[float], default: 0.137574) – B in B s^2/(1 + C s^2)

• _C (Optional[float], default: 0.187883) – C in B s^2/(1 + C s^2)

• _D (Optional[float], default: 0.137574) – D in D s^2/(1 + E s^4)

• _E (Optional[float], default: 6.635315) – E in D s^2/(1 + E s^4)

• _F (Optional[float], default: 0.99501) – F, prefactor for KT term

• _u (Optional[float], default: -1.205643) – u, reweighting of KT and SSB terms

• _delta (Optional[float], default: 0.1) – delta, KT parameter

jax_xc.functionals.gga_x_ssb_d(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None, _F: float | None = None, _u: float | None = None, _delta: float | None = None) → Callable

M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) 10.1063/1.3213193

Mixing of the following functionals:

lda_x (coefficient: -1.0) gga_x_ssb_sw (coefficient: 1.0) gga_x_kt1 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.079966) – A, Constant s limit

• _B (Optional[float], default: 0.197465) – B in B s^2/(1 + C s^2)

• _C (Optional[float], default: 0.272729) – C in B s^2/(1 + C s^2)

• _D (Optional[float], default: 0.197465) – D in D s^2/(1 + E s^4)

• _E (Optional[float], default: 5.873645) – E in D s^2/(1 + E s^4)

• _F (Optional[float], default: 0.949488) – F, prefactor for KT term

• _u (Optional[float], default: -0.74994) – u, reweighting of KT and SSB terms

• _delta (Optional[float], default: 0.1) – delta, KT parameter

jax_xc.functionals.gga_x_ssb_sw(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None) → Callable

M. Swart, M. Solá, and F. M. Bickelhaupt., J. Comput. Methods Sci. Eng. 9, 69 (2009) 10.3233/JCM-2009-0230

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.0515) – A, Constant s limit

• _B (Optional[float], default: 0.191458) – B in B s^2/(1 + C s^2)

• _C (Optional[float], default: 0.254443) – C in B s^2/(1 + C s^2)

• _D (Optional[float], default: 0.180708) – D in D s^2/(1 + E s^4)

• _E (Optional[float], default: 4.036674) – E in D s^2/(1 + E s^4)

jax_xc.functionals.gga_x_vmt84_ge(polarized: bool = True) → Callable

A. Vela, J. C. Pacheco-Kato, J. L. Gázquez, J. M. del Campo, and S. B. Trickey., J. Chem. Phys. 136, 144115 (2012) 10.1063/1.3701132

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_vmt84_pbe(polarized: bool = True) → Callable

A. Vela, J. C. Pacheco-Kato, J. L. Gázquez, J. M. del Campo, and S. B. Trickey., J. Chem. Phys. 136, 144115 (2012) 10.1063/1.3701132

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_vmt_ge(polarized: bool = True) → Callable

A. Vela, V. Medel, and S. B. Trickey., J. Chem. Phys. 130, 244103 (2009) 10.1063/1.3152713

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_vmt_pbe(polarized: bool = True) → Callable

A. Vela, V. Medel, and S. B. Trickey., J. Chem. Phys. 130, 244103 (2009) 10.1063/1.3152713

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_wc(polarized: bool = True) → Callable

Z. Wu and R. E. Cohen., Phys. Rev. B 73, 235116 (2006) 10.1103/PhysRevB.73.235116

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_x_wpbeh(polarized: bool = True, _omega: float | None = None) → Callable

J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) 10.1063/1.1564060

J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) 10.1063/1.2204597

M. Ernzerhof and J. P. Perdew., J. Chem. Phys. 109, 3313 (1998) 10.1063/1.476928

J. Heyd and G. E. Scuseria., J. Chem. Phys. 120, 7274 (2004) 10.1063/1.1668634

T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria., J. Chem. Phys. 131, 044108 (2009) 10.1063/1.3185673

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.0) – screening parameter

jax_xc.functionals.gga_x_xpbe(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None) → Callable

X. Xu and W. A. Goddard., J. Chem. Phys. 121, 4068 (2004) 10.1063/1.1771632

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.91954) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.23214) – Coefficient of the 2nd order expansion

jax_xc.functionals.gga_xc_b97_3c(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

J. G. Brandenburg, C. Bannwarth, A. Hansen, and S. Grimme., J. Chem. Phys. 148, 064104 (2018) 10.1063/1.5012601

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.076616) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.469912) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 3.322442) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.543788) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -1.44442) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 1.637436) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.635047) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 5.532103) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -15.301575) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_b97_d(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

S. Grimme., J. Comput. Chem. 27, 1787 (2006) 10.1002/jcc.20495

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.08662) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.52127) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 3.25429) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.2234) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -1.56208) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 1.94293) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.69041) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 6.3027) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -14.9712) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_b97_gga1(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. J. Cohen and N. C. Handy., Chem. Phys. Lett. 316, 160 (2000) 10.1016/S0009-2614(99)01273-7

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.1068) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.8765) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 4.2639) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.4883) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -2.117) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 2.3235) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.7961) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 5.706) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -14.982) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_beefvdw(polarized: bool = True) → Callable

J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen., Phys. Rev. B 85, 235149 (2012) 10.1103/PhysRevB.85.235149

Mixing of the following functionals:

gga_x_beefvdw (coefficient: 1.0) lda_c_pw_mod (coefficient: 0.6001664769) gga_c_pbe (coefficient: 0.3998335231)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_edf1(polarized: bool = True) → Callable

R. D. Adamson, P. M. W. Gill, and J. A. Pople., Chem. Phys. Lett. 284, 6 (1998) 10.1016/S0009-2614(97)01282-7

Mixing of the following functionals:

lda_x (coefficient: -0.9228179999999995) gga_x_b88 (coefficient: 10.4017) gga_x_b88 (coefficient: -8.44793) gga_c_lyp (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_hcth_120(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik., J. Chem. Phys. 112, 1670 (2000) 10.1063/1.480732

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.09163) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.747215) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 5.07833) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -4.10746) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 1.17173) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.489508) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -0.260699) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 0.432917) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -1.99247) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 2.48531) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.51473) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 6.92982) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -24.7073) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 23.1098) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -11.3234) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_hcth_147(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik., J. Chem. Phys. 112, 1670 (2000) 10.1063/1.480732

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.09025) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.799194) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 5.57212) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -5.8676) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 3.04544) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.562576) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 0.0171436) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -1.30636) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 1.05747) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.885429) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.542352) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 7.01464) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -28.3822) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 35.0329) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -20.4284) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_hcth_407(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. D. Boese and N. C. Handy., J. Chem. Phys. 114, 5497 (2001) 10.1063/1.1347371

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.08184) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.518339) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 3.42562) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -2.62901) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 2.28855) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 1.18777) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -2.40292) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 5.61741) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -9.17923) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 6.24798) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.589076) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 4.42374) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -19.2218) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 42.5721) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -42.0052) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_hcth_407p(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

A. D. Boese, A. Chandra, J. M. L. Martin, and D. Marx., J. Chem. Phys. 119, 5965 (2003) 10.1063/1.1599338

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.08018) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.4117) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 2.4368) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 1.389) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: -1.3529) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.80302) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -1.0479) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 4.9807) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -12.89) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 9.6446) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.73604) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 3.027) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -10.075) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 20.611) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -29.418) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_hcth_93(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) 10.1063/1.477267

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.0932) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.744056) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 5.5992) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -6.78549) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 4.49357) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.222601) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -0.0338622) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -0.012517) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -0.802496) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 1.55396) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.729974) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 3.35287) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -11.543) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 8.08564) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -4.47857) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_hcth_p14(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

G. Menconi, P. J. Wilson, and D. J. Tozer., J. Chem. Phys. 114, 3958 (2001) 10.1063/1.1342776

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.03161) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.360781) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 3.51994) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -4.95944) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 2.41165) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 2.82414) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 0.0318843) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -1.78512) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 2.39795) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: -0.876909) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.0821827) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 4.56466) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -13.5529) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 13.382) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -3.17493) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_hcth_p76(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

G. Menconi, P. J. Wilson, and D. J. Tozer., J. Chem. Phys. 114, 3958 (2001) 10.1063/1.1342776

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.16525) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.583033) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 2.51769) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 3.81278) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: -5.45906) – u^4 coefficient for exchange

• _css0 (Optional[float], default: -3.92143) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -1.10098) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -0.091405) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -0.859723) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 2.07184) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.192949) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: -5.73335) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: 50.8757) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: -135.475) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 101.268) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_hle16(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None) → Callable

P. Verma and D. G. Truhlar., J. Phys. Chem. Lett. 8, 380-387 (2017) 10.1021/acs.jpclett.6b02757

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.3523) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.64792375) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 4.282025) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -3.2862625) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 2.8606875) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.593885) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -1.20146) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 2.808705) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -4.589615) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 3.12399) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.294538) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 2.21187) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -9.6109) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 21.28605) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -21.0026) – u^4 coefficient for opposite-spin correlation

jax_xc.functionals.gga_xc_kt1(polarized: bool = True) → Callable

T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) 10.1063/1.1590634

Mixing of the following functionals:

gga_x_kt1 (coefficient: 1.0) lda_c_vwn (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_kt2(polarized: bool = True) → Callable

T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) 10.1063/1.1590634

Mixing of the following functionals:

lda_x (coefficient: 0.07173000000000007) gga_x_kt1 (coefficient: 1.0) lda_c_vwn (coefficient: 0.576727)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_kt3(polarized: bool = True) → Callable

T. W. Keal and D. J. Tozer., J. Chem. Phys. 121, 5654-5660 (2004) 10.1063/1.1784777

Mixing of the following functionals:

lda_x (coefficient: -0.5877016340967667) gga_c_lyp (coefficient: 0.864409) gga_x_kt1 (coefficient: 1.0) gga_x_optx (coefficient: 0.6464052972361336)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_mohlyp(polarized: bool = True) → Callable

N. E. Schultz, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. A 109, 11127 (2005) 10.1021/jp0539223

Mixing of the following functionals:

gga_x_optx (coefficient: 1.0) lda_c_vwn (coefficient: 0.5) gga_c_lyp (coefficient: 0.5)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_mohlyp2(polarized: bool = True) → Callable

J. Zheng, Y. Zhao, and D. G. Truhlar., J. Chem. Theory Comput. 5, 808 (2009) 10.1021/ct800568m

Mixing of the following functionals:

gga_x_optx (coefficient: 1.0) gga_c_lyp (coefficient: 0.5)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_mpwlyp1w(polarized: bool = True) → Callable

E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) 10.1021/jp052436c

Mixing of the following functionals:

lda_c_vwn (coefficient: 0.12) gga_x_mpw91 (coefficient: 1.0) gga_c_lyp (coefficient: 0.88)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_ncap(polarized: bool = True) → Callable

J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Theory Comput. 15, 303-310 (2019) 10.1021/acs.jctc.8b00998

Mixing of the following functionals:

gga_x_ncap (coefficient: 1.0) gga_c_p86 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_oblyp_d(polarized: bool = True) → Callable

L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) 10.1021/ct900489g

Mixing of the following functionals:

gga_x_b88 (coefficient: 1.0) gga_c_lyp (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_opbe_d(polarized: bool = True) → Callable

L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) 10.1021/ct900489g

Mixing of the following functionals:

gga_x_pbe (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_opwlyp_d(polarized: bool = True) → Callable

L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) 10.1021/ct900489g

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 1.0) gga_c_lyp (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_pbe1w(polarized: bool = True) → Callable

E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) 10.1021/jp052436c

Mixing of the following functionals:

lda_c_vwn (coefficient: 0.26) gga_x_pbe (coefficient: 1.0) gga_c_pbe (coefficient: 0.74)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_pbelyp1w(polarized: bool = True) → Callable

E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) 10.1021/jp052436c

Mixing of the following functionals:

lda_c_vwn (coefficient: 0.26) gga_x_pbe (coefficient: 1.0) gga_c_lyp (coefficient: 0.74)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_th1(polarized: bool = True, _w_0_: float | None = None, _w_1_: float | None = None, _w_2_: float | None = None, _w_3_: float | None = None, _w_4_: float | None = None, _w_5_: float | None = None, _w_6_: float | None = None, _w_7_: float | None = None, _w_8_: float | None = None, _w_9_: float | None = None, _w_10_: float | None = None, _w_11_: float | None = None, _w_12_: float | None = None, _w_13_: float | None = None, _w_14_: float | None = None, _w_15_: float | None = None, _w_16_: float | None = None, _w_17_: float | None = None, _w_18_: float | None = None, _w_19_: float | None = None, _w_20_: float | None = None) → Callable

D. J. Tozer and N. C. Handy., J. Chem. Phys. 108, 2545 (1998) 10.1063/1.475638

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _w_0_ (Optional[float], default: -0.728255) – w[0]

• _w_1_ (Optional[float], default: 0.331699) – w[1]

• _w_2_ (Optional[float], default: -1.02946) – w[2]

• _w_3_ (Optional[float], default: 0.235703) – w[3]

• _w_4_ (Optional[float], default: -0.0876221) – w[4]

• _w_5_ (Optional[float], default: 0.140854) – w[5]

• _w_6_ (Optional[float], default: 0.0336982) – w[6]

• _w_7_ (Optional[float], default: -0.0353615) – w[7]

• _w_8_ (Optional[float], default: 0.0049793) – w[8]

• _w_9_ (Optional[float], default: -0.06459) – w[9]

• _w_10_ (Optional[float], default: 0.0461795) – w[10]

• _w_11_ (Optional[float], default: -0.00757191) – w[11]

• _w_12_ (Optional[float], default: -0.00242717) – w[12]

• _w_13_ (Optional[float], default: 0.042814) – w[13]

• _w_14_ (Optional[float], default: -0.0744891) – w[14]

• _w_15_ (Optional[float], default: 0.0386577) – w[15]

• _w_16_ (Optional[float], default: -0.352519) – w[16]

• _w_17_ (Optional[float], default: 2.19805) – w[17]

• _w_18_ (Optional[float], default: -3.72927) – w[18]

• _w_19_ (Optional[float], default: 1.94441) – w[19]

• _w_20_ (Optional[float], default: 0.128877) – w[20]

jax_xc.functionals.gga_xc_th2(polarized: bool = True) → Callable

D. J. Tozer and N. C. Handy., J. Phys. Chem. A 102, 3162 (1998) 10.1021/jp980259s

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_th3(polarized: bool = True) → Callable

N. C. Handy and D. J. Tozer., Mol. Phys. 94, 707 (1998) 10.1080/002689798167863

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_th4(polarized: bool = True) → Callable

N. C. Handy and D. J. Tozer., Mol. Phys. 94, 707 (1998) 10.1080/002689798167863

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.gga_xc_th_fc(polarized: bool = True, _w_0_: float | None = None, _w_1_: float | None = None, _w_2_: float | None = None, _w_3_: float | None = None, _w_4_: float | None = None, _w_5_: float | None = None, _w_6_: float | None = None, _w_7_: float | None = None, _w_8_: float | None = None, _w_9_: float | None = None, _w_10_: float | None = None, _w_11_: float | None = None, _w_12_: float | None = None, _w_13_: float | None = None, _w_14_: float | None = None, _w_15_: float | None = None, _w_16_: float | None = None, _w_17_: float | None = None, _w_18_: float | None = None, _w_19_: float | None = None, _w_20_: float | None = None) → Callable

D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) 10.1016/S0009-2614(97)00586-1

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _w_0_ (Optional[float], default: -0.864448) – w[0]

• _w_1_ (Optional[float], default: 0.56513) – w[1]

• _w_2_ (Optional[float], default: -1.27306) – w[2]

• _w_3_ (Optional[float], default: 0.309681) – w[3]

• _w_4_ (Optional[float], default: -0.287658) – w[4]

• _w_5_ (Optional[float], default: 0.588767) – w[5]

• _w_6_ (Optional[float], default: -0.2527) – w[6]

• _w_7_ (Optional[float], default: 0.0223563) – w[7]

• _w_8_ (Optional[float], default: 0.0140131) – w[8]

• _w_9_ (Optional[float], default: -0.0826608) – w[9]

• _w_10_ (Optional[float], default: 0.055608) – w[10]

• _w_11_ (Optional[float], default: -0.00936227) – w[11]

• _w_12_ (Optional[float], default: 0.0) – w[12]

• _w_13_ (Optional[float], default: 0.0) – w[13]

• _w_14_ (Optional[float], default: 0.0) – w[14]

• _w_15_ (Optional[float], default: 0.0) – w[15]

• _w_16_ (Optional[float], default: 0.0) – w[16]

• _w_17_ (Optional[float], default: 0.0) – w[17]

• _w_18_ (Optional[float], default: 0.0) – w[18]

• _w_19_ (Optional[float], default: 0.0) – w[19]

• _w_20_ (Optional[float], default: 0.0) – w[20]

jax_xc.functionals.gga_xc_th_fcfo(polarized: bool = True, _w_0_: float | None = None, _w_1_: float | None = None, _w_2_: float | None = None, _w_3_: float | None = None, _w_4_: float | None = None, _w_5_: float | None = None, _w_6_: float | None = None, _w_7_: float | None = None, _w_8_: float | None = None, _w_9_: float | None = None, _w_10_: float | None = None, _w_11_: float | None = None, _w_12_: float | None = None, _w_13_: float | None = None, _w_14_: float | None = None, _w_15_: float | None = None, _w_16_: float | None = None, _w_17_: float | None = None, _w_18_: float | None = None, _w_19_: float | None = None, _w_20_: float | None = None) → Callable

D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) 10.1016/S0009-2614(97)00586-1

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _w_0_ (Optional[float], default: -0.864448) – w[0]

• _w_1_ (Optional[float], default: 0.56513) – w[1]

• _w_2_ (Optional[float], default: -1.27306) – w[2]

• _w_3_ (Optional[float], default: 0.309681) – w[3]

• _w_4_ (Optional[float], default: -0.287658) – w[4]

• _w_5_ (Optional[float], default: 0.588767) – w[5]

• _w_6_ (Optional[float], default: -0.2527) – w[6]

• _w_7_ (Optional[float], default: 0.0223563) – w[7]

• _w_8_ (Optional[float], default: 0.0140131) – w[8]

• _w_9_ (Optional[float], default: -0.0826608) – w[9]

• _w_10_ (Optional[float], default: 0.055608) – w[10]

• _w_11_ (Optional[float], default: -0.00936227) – w[11]

• _w_12_ (Optional[float], default: -0.00677146) – w[12]

• _w_13_ (Optional[float], default: 0.0515199) – w[13]

• _w_14_ (Optional[float], default: -0.0874213) – w[14]

• _w_15_ (Optional[float], default: 0.0423827) – w[15]

• _w_16_ (Optional[float], default: 0.43194) – w[16]

• _w_17_ (Optional[float], default: -0.691153) – w[17]

• _w_18_ (Optional[float], default: -0.637866) – w[18]

• _w_19_ (Optional[float], default: 1.07565) – w[19]

• _w_20_ (Optional[float], default: 0.0) – w[20]

jax_xc.functionals.gga_xc_th_fco(polarized: bool = True, _w_0_: float | None = None, _w_1_: float | None = None, _w_2_: float | None = None, _w_3_: float | None = None, _w_4_: float | None = None, _w_5_: float | None = None, _w_6_: float | None = None, _w_7_: float | None = None, _w_8_: float | None = None, _w_9_: float | None = None, _w_10_: float | None = None, _w_11_: float | None = None, _w_12_: float | None = None, _w_13_: float | None = None, _w_14_: float | None = None, _w_15_: float | None = None, _w_16_: float | None = None, _w_17_: float | None = None, _w_18_: float | None = None, _w_19_: float | None = None, _w_20_: float | None = None) → Callable

D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) 10.1016/S0009-2614(97)00586-1

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _w_0_ (Optional[float], default: -0.962998) – w[0]

• _w_1_ (Optional[float], default: 0.860233) – w[1]

• _w_2_ (Optional[float], default: -1.54092) – w[2]

• _w_3_ (Optional[float], default: 0.381602) – w[3]

• _w_4_ (Optional[float], default: -0.210208) – w[4]

• _w_5_ (Optional[float], default: 0.391496) – w[5]

• _w_6_ (Optional[float], default: -0.10766) – w[6]

• _w_7_ (Optional[float], default: -0.0105324) – w[7]

• _w_8_ (Optional[float], default: 0.00837384) – w[8]

• _w_9_ (Optional[float], default: -0.0617859) – w[9]

• _w_10_ (Optional[float], default: 0.0383072) – w[10]

• _w_11_ (Optional[float], default: -0.00526905) – w[11]

• _w_12_ (Optional[float], default: -0.00381514) – w[12]

• _w_13_ (Optional[float], default: 0.0321541) – w[13]

• _w_14_ (Optional[float], default: -0.056828) – w[14]

• _w_15_ (Optional[float], default: 0.0288585) – w[15]

• _w_16_ (Optional[float], default: 0.368326) – w[16]

• _w_17_ (Optional[float], default: -0.328799) – w[17]

• _w_18_ (Optional[float], default: -1.22595) – w[18]

• _w_19_ (Optional[float], default: 1.36412) – w[19]

• _w_20_ (Optional[float], default: 0.0) – w[20]

jax_xc.functionals.gga_xc_th_fl(polarized: bool = True, _w_0_: float | None = None, _w_1_: float | None = None, _w_2_: float | None = None, _w_3_: float | None = None, _w_4_: float | None = None, _w_5_: float | None = None, _w_6_: float | None = None, _w_7_: float | None = None, _w_8_: float | None = None, _w_9_: float | None = None, _w_10_: float | None = None, _w_11_: float | None = None, _w_12_: float | None = None, _w_13_: float | None = None, _w_14_: float | None = None, _w_15_: float | None = None, _w_16_: float | None = None, _w_17_: float | None = None, _w_18_: float | None = None, _w_19_: float | None = None, _w_20_: float | None = None) → Callable

D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) 10.1016/S0009-2614(97)00586-1

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _w_0_ (Optional[float], default: -1.06141) – w[0]

• _w_1_ (Optional[float], default: 0.898203) – w[1]

• _w_2_ (Optional[float], default: -1.34439) – w[2]

• _w_3_ (Optional[float], default: 0.302369) – w[3]

• _w_4_ (Optional[float], default: 0.0) – w[4]

• _w_5_ (Optional[float], default: 0.0) – w[5]

• _w_6_ (Optional[float], default: 0.0) – w[6]

• _w_7_ (Optional[float], default: 0.0) – w[7]

• _w_8_ (Optional[float], default: 0.0) – w[8]

• _w_9_ (Optional[float], default: 0.0) – w[9]

• _w_10_ (Optional[float], default: 0.0) – w[10]

• _w_11_ (Optional[float], default: 0.0) – w[11]

• _w_12_ (Optional[float], default: 0.0) – w[12]

• _w_13_ (Optional[float], default: 0.0) – w[13]

• _w_14_ (Optional[float], default: 0.0) – w[14]

• _w_15_ (Optional[float], default: 0.0) – w[15]

• _w_16_ (Optional[float], default: 0.0) – w[16]

• _w_17_ (Optional[float], default: 0.0) – w[17]

• _w_18_ (Optional[float], default: 0.0) – w[18]

• _w_19_ (Optional[float], default: 0.0) – w[19]

• _w_20_ (Optional[float], default: 0.0) – w[20]

jax_xc.functionals.gga_xc_vv10(polarized: bool = True, _b: float | None = None, _C: float | None = None) → Callable

O. A. Vydrov and T. Van Voorhis., J. Chem. Phys. 133, 244103 (2010) 10.1063/1.3521275

Mixing of the following functionals:

gga_x_rpw86 (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _b (Optional[float], default: 5.9) – VV10 b parameter

• _C (Optional[float], default: 0.0093) – VV10 C parameter

jax_xc.functionals.gga_xc_xlyp(polarized: bool = True) → Callable

X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) 10.1073/pnas.0308730100

Mixing of the following functionals:

lda_x (coefficient: -0.06899999999999995) gga_x_b88 (coefficient: 0.722) gga_x_pw91 (coefficient: 0.347) gga_c_lyp (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_x_cam_s12g(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) 10.1016/j.cplett.2013.06.045

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.03323556) – A parameter

• _B (Optional[float], default: 0.7237644399999998) – B parameter

• _C (Optional[float], default: 0.00417251) – C parameter

• _D (Optional[float], default: 0.00115216) – D parameter

• _E (Optional[float], default: 0.00706184) – E parameter

• _alpha (Optional[float], default: 0.34485046) – fraction of HF exchange

• _beta (Optional[float], default: -0.34485046) – fraction of SR exchange

• _omega (Optional[float], default: 1.52420731) – range-separation parameter

jax_xc.functionals.hyb_gga_x_cam_s12h(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) 10.1016/j.cplett.2013.06.045

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.02149642) – A parameter

• _B (Optional[float], default: 0.7355035799999998) – B parameter

• _C (Optional[float], default: 0.00825905) – C parameter

• _D (Optional[float], default: 0.00235804) – D parameter

• _E (Optional[float], default: 0.00654977) – E parameter

• _alpha (Optional[float], default: 0.35897845) – fraction of HF exchange

• _beta (Optional[float], default: -0.10897845) – fraction of SR exchange

• _omega (Optional[float], default: 0.48516891) – range-separation parameter

jax_xc.functionals.hyb_gga_x_n12_sx(polarized: bool = True, _CC00: float | None = None, _CC01: float | None = None, _CC02: float | None = None, _CC03: float | None = None, _CC10: float | None = None, _CC11: float | None = None, _CC12: float | None = None, _CC13: float | None = None, _CC20: float | None = None, _CC21: float | None = None, _CC22: float | None = None, _CC23: float | None = None, _CC30: float | None = None, _CC31: float | None = None, _CC32: float | None = None, _CC33: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) 10.1039/C2CP42576A

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _CC00 (Optional[float], default: 0.681116) – _CC00

• _CC01 (Optional[float], default: 1.88858) – _CC01

• _CC02 (Optional[float], default: 1.7859) – _CC02

• _CC03 (Optional[float], default: 0.879456) – _CC03

• _CC10 (Optional[float], default: -0.081227) – _CC10

• _CC11 (Optional[float], default: -1.08723) – _CC11

• _CC12 (Optional[float], default: -4.18682) – _CC12

• _CC13 (Optional[float], default: -30.0) – _CC13

• _CC20 (Optional[float], default: 0.536236) – _CC20

• _CC21 (Optional[float], default: -5.45678) – _CC21

• _CC22 (Optional[float], default: 30.0) – _CC22

• _CC23 (Optional[float], default: 55.1105) – _CC23

• _CC30 (Optional[float], default: -0.709913) – _CC30

• _CC31 (Optional[float], default: 13.0001) – _CC31

• _CC32 (Optional[float], default: -72.4877) – _CC32

• _CC33 (Optional[float], default: 29.8363) – _CC33

• _beta (Optional[float], default: 0.25) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.11) – Range separation parameter

jax_xc.functionals.hyb_gga_x_s12h(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None, _D: float | None = None, _E: float | None = None, _alpha: float | None = None) → Callable

M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) 10.1016/j.cplett.2013.06.045

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 1.02543951) – A parameter

• _B (Optional[float], default: 0.7315604899999999) – B parameter

• _C (Optional[float], default: 0.00761554) – C parameter

• _D (Optional[float], default: 0.00211063) – D parameter

• _E (Optional[float], default: 0.00604672) – E parameter

• _alpha (Optional[float], default: 0.25) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_x_sogga11_x(polarized: bool = True, _kappa: float | None = None, _mu: float | None = None, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _cx: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) 10.1063/1.3663871

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.552) – kappa

• _mu (Optional[float], default: 0.12345679012345678) – mu

• _a0 (Optional[float], default: 0.29925) – a0

• _a1 (Optional[float], default: 3.21638) – a1

• _a2 (Optional[float], default: -3.55605) – a2

• _a3 (Optional[float], default: 7.65852) – a3

• _a4 (Optional[float], default: -11.283) – a4

• _a5 (Optional[float], default: 5.25813) – a5

• _b0 (Optional[float], default: 0.29925) – b0

• _b1 (Optional[float], default: -2.88595) – b1

• _b2 (Optional[float], default: 3.23617) – b2

• _b3 (Optional[float], default: -2.45393) – b3

• _b4 (Optional[float], default: -3.75495) – b4

• _b5 (Optional[float], default: 3.96613) – b5

• _cx (Optional[float], default: 0.4015) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_apbe0(polarized: bool = True) → Callable

E. Fabiano, L. A. Constantin, P. Cortona, and F. Della Sala., J. Chem. Theory Comput. 11, 122-131 (2015) 10.1021/ct500902p

Mixing of the following functionals:

gga_x_apbe (coefficient: 0.75) gga_c_apbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_apf(polarized: bool = True) → Callable

A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. Throssell., J. Chem. Theory Comput. 8, 4989-5007 (2012) 10.1021/ct300778e

Mixing of the following functionals:

lda_x (coefficient: 0.03288000000000003) gga_x_b88 (coefficient: 0.29591999999999996) lda_c_pw (coefficient: 0.07808999999999998) gga_c_pw91 (coefficient: 0.33291) gga_x_pbe (coefficient: 0.44175) gga_c_pbe (coefficient: 0.589)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_b1lyp(polarized: bool = True, _cx: float | None = None) → Callable

C. Adamo and V. Barone., Chem. Phys. Lett. 274, 242 (1997) 10.1016/S0009-2614(97)00651-9

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.75) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.25) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_b1pw91(polarized: bool = True, _cx: float | None = None) → Callable

C. Adamo and V. Barone., Chem. Phys. Lett. 274, 242 (1997) 10.1016/S0009-2614(97)00651-9

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.75) gga_c_pw91 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.25) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_b1wc(polarized: bool = True, _cx: float | None = None) → Callable

D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and Ph. Ghosez., Phys. Rev. B 77, 165107 (2008) 10.1103/PhysRevB.77.165107

Mixing of the following functionals:

gga_x_wc (coefficient: 0.84) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.16) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_b3lyp(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) 10.1021/j100096a001

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000007) gga_x_b88 (coefficient: 0.72) lda_c_vwn_rpa (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_b3lyp3(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) 10.1021/j100096a001

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000007) gga_x_b88 (coefficient: 0.72) lda_c_vwn_3 (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_b3lyp5(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) 10.1021/j100096a001

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000007) gga_x_b88 (coefficient: 0.72) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_b3lyp_mcm1(polarized: bool = True, _P1: float | None = None, _P2: float | None = None, _P3: float | None = None, _P4: float | None = None, _P5: float | None = None, _P6: float | None = None) → Callable

M. T. Caldeira and R. Custodio., J. Mol. Model. 25, 62 (2019) 10.1007/s00894-019-3952-4

Mixing of the following functionals:

lda_x (coefficient: 0.1319999999999999) gga_x_b88 (coefficient: 0.6709) lda_c_vwn_rpa (coefficient: -0.17790000000000006) gga_c_lyp (coefficient: 1.1383)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _P1 (Optional[float], default: 1.0) – Scale factor for pure exchange

• _P2 (Optional[float], default: 0.1986) – Fraction of exact exchange

• _P3 (Optional[float], default: 0.6709) – Fraction of non-local exchange correction

• _P4 (Optional[float], default: 0.8029) – Fraction of local exchange

• _P5 (Optional[float], default: 1.1383) – Fraction of non-local correlation correction

• _P6 (Optional[float], default: 0.9604) – Fraction of local correlation

jax_xc.functionals.hyb_gga_xc_b3lyp_mcm2(polarized: bool = True, _P1: float | None = None, _P2: float | None = None, _P3: float | None = None, _P4: float | None = None, _P5: float | None = None, _P6: float | None = None) → Callable

M. T. Caldeira and R. Custodio., J. Mol. Model. 25, 62 (2019) 10.1007/s00894-019-3952-4

Mixing of the following functionals:

lda_x (coefficient: 0.07900000000000007) gga_x_b88 (coefficient: 0.729) lda_c_vwn_rpa (coefficient: 0.016799999999999926) gga_c_lyp (coefficient: 0.9421)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _P1 (Optional[float], default: 1.0) – Scale factor for pure exchange

• _P2 (Optional[float], default: 0.2228) – Fraction of exact exchange

• _P3 (Optional[float], default: 0.729) – Fraction of non-local exchange correction

• _P4 (Optional[float], default: 0.808) – Fraction of local exchange

• _P5 (Optional[float], default: 0.9421) – Fraction of non-local correlation correction

• _P6 (Optional[float], default: 0.9589) – Fraction of local correlation

jax_xc.functionals.hyb_gga_xc_b3lyps(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

M. Reiher, O. Salomon, and B. A. Hess., Theor. Chem. Acc. 107, 48-55 (2001) 10.1007/s00214-001-0300-3

Mixing of the following functionals:

lda_x (coefficient: 0.13) gga_x_b88 (coefficient: 0.72) lda_c_vwn_rpa (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.15) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_b3p86(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

Defined through Gaussian implementation.

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000007) gga_x_b88 (coefficient: 0.72) lda_c_vwn_rpa (coefficient: 0.18999999999999995) gga_c_p86 (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_b3p86_nwchem(polarized: bool = True) → Callable

Defined through NWChem implementation.

Mixing of the following functionals:

lda_x (coefficient: 0.08) gga_x_b88 (coefficient: 0.72) lda_c_vwn_rpa (coefficient: 1.0) gga_c_p86 (coefficient: 0.81) lda_c_pz (coefficient: -0.81)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_b3pw91(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 98, 5648 (1993) 10.1063/1.464913

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000007) gga_x_b88 (coefficient: 0.72) lda_c_pw (coefficient: 0.18999999999999995) gga_c_pw91 (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_b5050lyp(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

Y. Shao, M. Head-Gordon, and A. I. Krylov., J. Chem. Phys. 118, 4807-4818 (2003) 10.1063/1.1545679

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000002) gga_x_b88 (coefficient: 0.42) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.5) – Fraction of exact exchange

• _ax (Optional[float], default: 0.42) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_b97(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 107, 8554 (1997) 10.1063/1.475007

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.8094) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.5073) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.7481) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.1737) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 2.3487) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -2.4868) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.9454) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 0.7471) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -4.5961) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.1943) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_b97_1(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) 10.1063/1.477267

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.789518) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.573805) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.660975) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.0820011) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 2.71681) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -2.87103) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.955689) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 0.788552) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -5.47869) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.21) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_b97_1p(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

A. J. Cohen and N. C. Handy., Chem. Phys. Lett. 316, 160 (2000) 10.1016/S0009-2614(99)01273-7

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.8773) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.2149) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 1.5204) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.2228) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 1.3678) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -1.5068) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.9253) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 2.027) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -7.3431) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.15) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_b97_2(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

P. J. Wilson, T. J. Bradley, and D. J. Tozer., J. Chem. Phys. 115, 9233 (2001) 10.1063/1.1412605

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.827642) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.04784) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 1.76125) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.585808) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -0.691682) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 0.394796) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.999849) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 1.40626) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -7.4406) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.21) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_b97_3(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

T. W. Keal and D. J. Tozer., J. Chem. Phys. 123, 121103 (2005) 10.1063/1.2061227

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.7334648) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.292527) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 3.338789) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -10.51158) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 10.60907) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.5623649) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -1.32298) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 6.359191) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -7.464002) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 1.827082) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.13383) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: -2.811967) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: 7.431302) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: -1.969342) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -11.74423) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.269288) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_b97_k(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) 10.1063/1.1774975

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.507863) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 1.46873) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: -1.51301) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.12355) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 2.65399) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -3.20694) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.58613) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: -6.20977) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: 6.46106) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.42) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_bhandh(polarized: bool = True, _cx: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 98, 1372 (1993) 10.1063/1.464304

Defined through Gaussian implementation.

Mixing of the following functionals:

lda_x (coefficient: 0.5) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.5) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_bhandhlyp(polarized: bool = True, _cx: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 98, 1372 (1993) 10.1063/1.464304

Defined through Gaussian implementation.

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.5) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.5) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_blyp35(polarized: bool = True, _cx: float | None = None) → Callable

M. Renz, K. Theilacker, C. Lambert, and M. Kaupp., J. Am. Chem. Soc. 131, 16292-16302 (2009) 10.1021/ja9070859

M. Kaupp, M. Renz, M. Parthey, M. Stolte, F. Würthner, and C. Lambert., Phys. Chem. Chem. Phys. 13, 16973-16986 (2011) 10.1039/C1CP21772K

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.65) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.35) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_cam_b3lyp(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) 10.1016/j.cplett.2004.06.011

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.35) gga_x_ityh (coefficient: 0.46) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.65) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.46) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.33) – Range separation parameter

• _ac (Optional[float], default: 0.81) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_cam_o3lyp(polarized: bool = True, _csr: float | None = None, _b: float | None = None, _c: float | None = None, _clyp: float | None = None, _clr: float | None = None, _omega: float | None = None) → Callable

M. P. Bircher and U. Rothlisberger., J. Chem. Theory Comput. 14, 3184-3195 (2018) 10.1021/acs.jctc.8b00069

Mixing of the following functionals:

lda_x_erf (coefficient: 0.07100691700000006) gga_x_ityh_optx (coefficient: 0.8133) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _csr (Optional[float], default: 0.1161) – fraction of short-range HF exchange

• _b (Optional[float], default: 0.9262) – fraction of LDA exchage

• _c (Optional[float], default: 0.8133) – fraction of OPTX gradient correction

• _clyp (Optional[float], default: 0.81) – fraction of LYP correlation

• _clr (Optional[float], default: 0.8) – fraction of long-range HF exchange

• _omega (Optional[float], default: 0.33) – range separation parameter

jax_xc.functionals.hyb_gga_xc_cam_pbeh(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

W. Chen, G. Miceli, G.-M. Rignanese, and A. Pasquarello., Phys. Rev. Mater. 2, 073803 (2018) 10.1103/PhysRevMaterials.2.073803

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.8) gga_x_hjs_pbe (coefficient: -0.8) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.2) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: 0.8) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.7) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_cam_qtp_00(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

P. Verma and R. J. Bartlett., J. Chem. Phys. 140, 18A534 (2014) 10.1063/1.4871409

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.08999999999999997) gga_x_ityh (coefficient: 0.37) lda_c_vwn (coefficient: 0.19999999999999996) gga_c_lyp (coefficient: 0.8)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.91) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.37) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.29) – Range separation parameter

• _ac (Optional[float], default: 0.8) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_cam_qtp_01(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

Y. Jin and R. J. Bartlett., J. Chem. Phys. 145, 034107 (2016) 10.1063/1.4955497

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.0) gga_x_ityh (coefficient: 0.77) lda_c_vwn (coefficient: 0.19999999999999996) gga_c_lyp (coefficient: 0.8)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.77) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.31) – Range separation parameter

• _ac (Optional[float], default: 0.8) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_cam_qtp_02(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

R. L. A. Haiduke and R. J. Bartlett., J. Chem. Phys. 148, 184106 (2018) 10.1063/1.5025723

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.0) gga_x_ityh (coefficient: 0.72) lda_c_vwn (coefficient: 0.0) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.72) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.335) – Range separation parameter

• _ac (Optional[float], default: 1.0) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_camh_b3lyp(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

Y. Shao, Y. Mei, D. Sundholm, and V. R. I. Kaila., J. Chem. Theory Comput. 16, 587-600 (2020) 10.1021/acs.jctc.9b00823

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.5) gga_x_ityh (coefficient: 0.31) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.5) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.31) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.33) – Range separation parameter

• _ac (Optional[float], default: 0.81) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_camy_b3lyp(polarized: bool = True, _ac: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

M. Seth and T. Ziegler., J. Chem. Theory Comput. 8, 901-907 (2012) 10.1021/ct300006h

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.35) gga_x_sfat (coefficient: 0.46) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ac (Optional[float], default: 0.81) – Fraction of LYP correlation

• _alpha (Optional[float], default: 0.65) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.46) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.34) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_camy_blyp(polarized: bool = True) → Callable

Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) 10.1016/j.cplett.2008.07.103

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.0) gga_x_sfat (coefficient: 0.8) gga_c_lyp (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_camy_pbeh(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

W. Chen, G. Miceli, G.-M. Rignanese, and A. Pasquarello., Phys. Rev. Mater. 2, 073803 (2018) 10.1103/PhysRevMaterials.2.073803

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.8) gga_x_sfat (coefficient: -0.8) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.2) – Fraction of exact exchange

• _beta (Optional[float], default: 0.8) – Fraction of short-range exchange

• _omega (Optional[float], default: 0.7) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_cap0(polarized: bool = True) → Callable

J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., Theor. Chem. Acc. 135, 120 (2016) 10.1007/s00214-016-1864-2

Mixing of the following functionals:

gga_x_cap (coefficient: 0.75) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_case21(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _cx5: float | None = None, _cx6: float | None = None, _cx7: float | None = None, _cx8: float | None = None, _cx9: float | None = None, _cc0: float | None = None, _cc1: float | None = None, _cc2: float | None = None, _cc3: float | None = None, _cc4: float | None = None, _cc5: float | None = None, _cc6: float | None = None, _cc7: float | None = None, _cc8: float | None = None, _cc9: float | None = None, _gammax: float | None = None, _gammac: float | None = None, _ax: float | None = None) → Callable

Z. M. Sparrow, B. G. Ernst, T. K. Quady, and R. A. DiStasio., J. Phys. Chem. Lett. 13, 6896-6904 (2022) 10.1021/acs.jpclett.2c00643

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.889402) – cx0 parameter

• _cx1 (Optional[float], default: 0.997849) – cx1 parameter

• _cx2 (Optional[float], default: 1.11912) – cx2 parameter

• _cx3 (Optional[float], default: 1.24555) – cx3 parameter

• _cx4 (Optional[float], default: 1.35175) – cx4 parameter

• _cx5 (Optional[float], default: 1.4474) – cx5 parameter

• _cx6 (Optional[float], default: 1.54252) – cx6 parameter

• _cx7 (Optional[float], default: 1.63761) – cx7 parameter

• _cx8 (Optional[float], default: 1.73269) – cx8 parameter

• _cx9 (Optional[float], default: 1.82777) – cx9 parameter

• _cc0 (Optional[float], default: 1.14597) – cc0 parameter

• _cc1 (Optional[float], default: 0.998463) – cc1 parameter

• _cc2 (Optional[float], default: 0.860252) – cc2 parameter

• _cc3 (Optional[float], default: 0.730431) – cc3 parameter

• _cc4 (Optional[float], default: 0.597762) – cc4 parameter

• _cc5 (Optional[float], default: 0.457063) – cc5 parameter

• _cc6 (Optional[float], default: 0.30876) – cc6 parameter

• _cc7 (Optional[float], default: 0.155654) – cc7 parameter

• _cc8 (Optional[float], default: 7.45555e-05) – cc8 parameter

• _cc9 (Optional[float], default: -0.1559416) – cc9 parameter

• _gammax (Optional[float], default: 0.27302857309019535) – gammax parameter

• _gammac (Optional[float], default: 14.986987412588174) – gammac parameter

• _ax (Optional[float], default: 0.25) – ax parameter

jax_xc.functionals.hyb_gga_xc_edf2(polarized: bool = True) → Callable

C. Y. Lin, M. W. George, and P. M. W. Gill., Aust. J. Chem. 57, 365-370 (2004) 10.1071/CH03263

Mixing of the following functionals:

lda_x (coefficient: 0.2811) gga_x_b88 (coefficient: 0.6227) gga_x_b88 (coefficient: -0.0551) lda_c_vwn (coefficient: 0.3029) gga_c_lyp (coefficient: 0.5998) gga_c_lyp (coefficient: -0.0053)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_hapbe(polarized: bool = True) → Callable

E. Fabiano, L. A. Constantin, P. Cortona, and F. Della Sala., J. Chem. Theory Comput. 11, 122-131 (2015) 10.1021/ct500902p

Mixing of the following functionals:

gga_x_apbe (coefficient: 0.8) gga_c_apbe (coefficient: 0.8) gga_c_zvpbeloc (coefficient: 0.2)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_hflyp(polarized: bool = True) → Callable

C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) 10.1103/PhysRevB.37.785

B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) 10.1016/0009-2614(89)87234-3

Mixing of the following functionals:

gga_c_lyp (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_hjs_b88(polarized: bool = True) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_b88 (coefficient: 1.0) gga_x_hjs_b88 (coefficient: -0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_hjs_b97x(polarized: bool = True) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_b97x (coefficient: 1.0) gga_x_hjs_b97x (coefficient: -0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_hjs_pbe(polarized: bool = True) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 1.0) gga_x_hjs_pbe (coefficient: -0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_hjs_pbe_sol(polarized: bool = True) → Callable

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_pbe_sol (coefficient: 1.0) gga_x_hjs_pbe_sol (coefficient: -0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_hpbeint(polarized: bool = True, _beta: float | None = None) → Callable

E. Fabiano, L. A. Constantin, and F. Della Sala., Int. J. Quantum Chem. 113, 673–682 (2013) 10.1002/qua.24042

Mixing of the following functionals:

gga_x_pbeint (coefficient: 0.8333333333333334) gga_c_pbeint (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.16666666666666666) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_hse03(polarized: bool = True, _beta: float | None = None, _omega_HF: float | None = None, _omega_PBE: float | None = None) → Callable

J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) 10.1063/1.1564060

J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) 10.1063/1.2204597

Mixing of the following functionals:

gga_x_wpbeh (coefficient: 1.0) gga_x_wpbeh (coefficient: -0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.25) – Mixing parameter

• _omega_HF (Optional[float], default: 0.10606601717798213) – Screening parameter for HF

• _omega_PBE (Optional[float], default: 0.18898815748423098) – Screening parameter for PBE

jax_xc.functionals.hyb_gga_xc_hse06(polarized: bool = True, _beta: float | None = None, _omega_HF: float | None = None, _omega_PBE: float | None = None) → Callable

J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) 10.1063/1.1564060

J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) 10.1063/1.2204597

A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria., J. Chem. Phys. 125, 224106 (2006) 10.1063/1.2404663

Mixing of the following functionals:

gga_x_wpbeh (coefficient: 1.0) gga_x_wpbeh (coefficient: -0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.25) – Mixing parameter

• _omega_HF (Optional[float], default: 0.11) – Screening parameter for HF

• _omega_PBE (Optional[float], default: 0.11) – Screening parameter for PBE

jax_xc.functionals.hyb_gga_xc_hse12(polarized: bool = True, _beta: float | None = None, _omega_HF: float | None = None, _omega_PBE: float | None = None) → Callable

J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky., J. Chem. Phys. 136, 204117 (2012) 10.1063/1.4722993

Mixing of the following functionals:

gga_x_wpbeh (coefficient: 1.0) gga_x_wpbeh (coefficient: -0.313) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.313) – Mixing parameter

• _omega_HF (Optional[float], default: 0.0978977840165) – Screening parameter for HF

• _omega_PBE (Optional[float], default: 0.0978977840165) – Screening parameter for PBE

jax_xc.functionals.hyb_gga_xc_hse12s(polarized: bool = True, _beta: float | None = None, _omega_HF: float | None = None, _omega_PBE: float | None = None) → Callable

J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky., J. Chem. Phys. 136, 204117 (2012) 10.1063/1.4722993

Mixing of the following functionals:

gga_x_wpbeh (coefficient: 1.0) gga_x_wpbeh (coefficient: -0.425) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.425) – Mixing parameter

• _omega_HF (Optional[float], default: 0.2159043020472) – Screening parameter for HF

• _omega_PBE (Optional[float], default: 0.2159043020472) – Screening parameter for PBE

jax_xc.functionals.hyb_gga_xc_hse_sol(polarized: bool = True) → Callable

L. Schimka, J. Harl, and G. Kresse., J. Chem. Phys. 134, 024116 (2011) 10.1063/1.3524336

Mixing of the following functionals:

gga_x_hjs_pbe_sol (coefficient: 1.0) gga_x_hjs_pbe_sol (coefficient: -0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_kmlyp(polarized: bool = True, _a0: float | None = None, _ac: float | None = None) → Callable

J. K. Kang and C. B. Musgrave., J. Chem. Phys. 115, 11040-11051 (2001) 10.1063/1.1415079

Mixing of the following functionals:

lda_x (coefficient: 0.44299999999999995) lda_c_vwn_rpa (coefficient: 0.552) gga_c_lyp (coefficient: 0.448)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.557) – Fraction of exact exchange

• _ac (Optional[float], default: 0.448) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_lb07(polarized: bool = True, _w: float | None = None, _omega: float | None = None) → Callable

E. Livshits and R. Baer., Phys. Chem. Chem. Phys. 9, 2932-2941 (2007) 10.1039/B617919C

Mixing of the following functionals:

lda_x_erf (coefficient: 0.9) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _w (Optional[float], default: 0.9) – Fraction of short-range LDA exchange

• _omega (Optional[float], default: 0.5) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_lc_blyp(polarized: bool = True, _omega: float | None = None) → Callable

Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) 10.1063/1.1688752

Mixing of the following functionals:

gga_x_ityh (coefficient: 1.0) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.33) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_lc_blyp_ea(polarized: bool = True, _omega: float | None = None) → Callable

L. N. Anderson, M. B. Oviedo, and B. M. Wong., J. Chem. Theory Comput. 13, 1656-1666 (2017) 10.1021/acs.jctc.6b01249

Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) 10.1063/1.1688752

Mixing of the following functionals:

gga_x_ityh (coefficient: 1.0) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.3) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_lc_blypr(polarized: bool = True, _omega: float | None = None) → Callable

W. Ai, W.-H. Fang, and N. Q. Su., J. Phys. Chem. Lett. 12, 1207-1213 (2021) 10.1021/acs.jpclett.0c03621

Mixing of the following functionals:

gga_x_ityh (coefficient: 1.0) gga_c_lypr (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.33) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_lc_bop(polarized: bool = True, _omega: float | None = None) → Callable

J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao., J. Chem. Phys. 126, 154105 (2007) 10.1063/1.2721532

Mixing of the following functionals:

gga_x_ityh (coefficient: 1.0) gga_c_op_b88 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.47) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_lc_pbeop(polarized: bool = True, _omega: float | None = None) → Callable

Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) 10.1063/1.1688752

Mixing of the following functionals:

gga_x_ityh_pbe (coefficient: 1.0) gga_c_op_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.33) – Range separation parameter

jax_xc.functionals.hyb_gga_xc_lc_qtp(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

R. L. A. Haiduke and R. J. Bartlett., J. Chem. Phys. 148, 184106 (2018) 10.1063/1.5025723

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.0) gga_x_ityh (coefficient: 1.0) lda_c_vwn (coefficient: 0.0) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -1.0) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.475) – Range separation parameter

• _ac (Optional[float], default: 1.0) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_lc_vv10(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _b: float | None = None, _C: float | None = None) → Callable

O. A. Vydrov and T. Van Voorhis., J. Chem. Phys. 133, 244103 (2010) 10.1063/1.3521275

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -1.0) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.45) – Range separation constant

• _b (Optional[float], default: 6.3) – VV10 b parameter

• _C (Optional[float], default: 0.0089) – VV10 C parameter

jax_xc.functionals.hyb_gga_xc_lc_wpbe(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

O. A. Vydrov and G. E. Scuseria., J. Chem. Phys. 125, 234109 (2006) 10.1063/1.2409292

Mixing of the following functionals:

gga_x_wpbeh (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -1.0) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.4) – Range separation constant

jax_xc.functionals.hyb_gga_xc_lc_wpbe08_whs(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) 10.1021/ct800530u

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -1.0) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.45) – Range separation constant

jax_xc.functionals.hyb_gga_xc_lc_wpbe_whs(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) 10.1021/ct800530u

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -1.0) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.4) – Range separation constant

jax_xc.functionals.hyb_gga_xc_lc_wpbeh_whs(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) 10.1021/ct800530u

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 0.75) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.75) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.4) – Range separation constant

jax_xc.functionals.hyb_gga_xc_lc_wpbesol_whs(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) 10.1021/ct800530u

T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) 10.1063/1.2921797

Mixing of the following functionals:

gga_x_hjs_pbe_sol (coefficient: 1.0) gga_c_pbe_sol (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -1.0) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.6) – Range separation constant

jax_xc.functionals.hyb_gga_xc_lcy_blyp(polarized: bool = True) → Callable

Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) 10.1016/j.cplett.2008.07.103

M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme., J. Chem. Theory Comput. 9, 2286-2299 (2013) 10.1021/ct301112m

Mixing of the following functionals:

gga_x_sfat (coefficient: 1.0) gga_c_lyp (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_lcy_pbe(polarized: bool = True) → Callable

M. Seth and T. Ziegler., J. Chem. Theory Comput. 8, 901-907 (2012) 10.1021/ct300006h

M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme., J. Chem. Theory Comput. 9, 2286-2299 (2013) 10.1021/ct301112m

Mixing of the following functionals:

gga_x_sfat_pbe (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_lrc_wpbe(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

M. A. Rohrdanz, K. M. Martins, and J. M. Herbert., J. Chem. Phys. 130, 054112 (2009) 10.1063/1.3073302

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 1.0) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -1.0) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.3) – Range separation constant

jax_xc.functionals.hyb_gga_xc_lrc_wpbeh(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

M. A. Rohrdanz, K. M. Martins, and J. M. Herbert., J. Chem. Phys. 130, 054112 (2009) 10.1063/1.3073302

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 0.8) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.8) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.2) – Range separation constant

jax_xc.functionals.hyb_gga_xc_mb3lyp_rc04(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None, _d: float | None = None) → Callable

V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 439, 381 (2007) 10.1016/j.cplett.2007.03.081

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000007) gga_x_b88 (coefficient: 0.72) lda_c_rc04 (coefficient: 0.5383) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

• _d (Optional[float], default: 0.57) – Correction factor for RC04 part

jax_xc.functionals.hyb_gga_xc_mcam_b3lyp(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

P. N. Day, K. A. Nguyen, and R. Pachter., J. Chem. Phys. 125, 094103 (2006) 10.1063/1.2338031

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.62) gga_x_ityh (coefficient: 0.19) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.38) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.19) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.33) – Range separation parameter

• _ac (Optional[float], default: 0.81) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_mpw1k(polarized: bool = True, _cx: float | None = None) → Callable

B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar., J. Phys. Chem. A 104, 4811 (2000) 10.1021/jp000497z

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.5720000000000001) gga_c_pw91 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.428) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_mpw1lyp(polarized: bool = True, _cx: float | None = None) → Callable

C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) 10.1063/1.475428

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.75) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.25) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_mpw1pbe(polarized: bool = True, _cx: float | None = None) → Callable

C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) 10.1063/1.475428

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.75) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.25) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_mpw1pw(polarized: bool = True, _cx: float | None = None) → Callable

C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) 10.1063/1.475428

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.75) gga_c_pw91 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.25) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_mpw3lyp(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) 10.1021/jp048147q

Mixing of the following functionals:

lda_x (coefficient: 0.07300000000000006) gga_x_mpw91 (coefficient: 0.709) lda_c_vwn_rpa (coefficient: 0.129) gga_c_lyp (coefficient: 0.871)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.218) – Fraction of exact exchange

• _ax (Optional[float], default: 0.709) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.871) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_mpw3pw(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) 10.1063/1.475428

Mixing of the following functionals:

lda_x (coefficient: 0.08000000000000007) gga_x_mpw91 (coefficient: 0.72) lda_c_vwn_rpa (coefficient: 0.18999999999999995) gga_c_pw91 (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.72) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.81) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_mpwlyp1m(polarized: bool = True, _cx: float | None = None) → Callable

N. E. Schultz, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. A 109, 11127 (2005) 10.1021/jp0539223

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.95) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx (Optional[float], default: 0.05) – Fraction of exact exchange

jax_xc.functionals.hyb_gga_xc_o3lyp(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None, _clyp: float | None = None) → Callable

W.-M. Hoe, A. J. Cohen, and N. C. Handy., Chem. Phys. Lett. 341, 319–328 (2001) 10.1016/S0009-2614(01)00581-4

A. J. Cohen and N. C. Handy., Mol. Phys. 99, 607 (2001) 10.1080/00268970010023435

Mixing of the following functionals:

lda_x (coefficient: 0.07100691700000006) gga_x_optx (coefficient: 0.8133) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.1161) – fraction of HF exchange

• _b (Optional[float], default: 0.9262) – fraction of LDA exchage

• _c (Optional[float], default: 0.8133) – fraction of OPTX gradient correction

• _clyp (Optional[float], default: 0.81) – fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_pbe0_13(polarized: bool = True, _beta: float | None = None) → Callable

P. Cortona., J. Chem. Phys. 136, 086101 (2012) 10.1063/1.3690462

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.6666666666666667) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.3333333333333333) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbe38(polarized: bool = True, _beta: float | None = None) → Callable

S. Grimme, J. Antony, S. Ehrlich, and H. Krieg., J. Chem. Phys. 132, 154104 (2010) 10.1063/1.3382344

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.625) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.375) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbe50(polarized: bool = True, _beta: float | None = None) → Callable

Y. A. Bernard, Y. Shao, and A. I. Krylov., J. Chem. Phys. 136, 204103 (2012) 10.1063/1.4714499

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.5) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.5) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbe_2x(polarized: bool = True, _beta: float | None = None) → Callable

D. N. Tahchieva, D. Bakowies, R. Ramakrishnan, and O. A. von Lilienfeld., J. Chem. Theory Comput. 14, 4806-4817 (2018) 10.1021/acs.jctc.8b00174

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.43999999999999995) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.56) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbe_mol0(polarized: bool = True, _beta: float | None = None) → Callable

J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) 10.1063/1.3691197

Mixing of the following functionals:

gga_x_pbe_mol (coefficient: 0.75) gga_c_pbe_mol (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.25) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbe_molb0(polarized: bool = True, _beta: float | None = None) → Callable

J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) 10.1063/1.3691197

Mixing of the following functionals:

gga_x_pbe_mol (coefficient: 0.75) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.25) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbe_sol0(polarized: bool = True, _beta: float | None = None) → Callable

J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) 10.1063/1.3691197

Mixing of the following functionals:

gga_x_pbe_sol (coefficient: 0.75) gga_c_pbe_sol (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.25) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbeb0(polarized: bool = True, _beta: float | None = None) → Callable

J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) 10.1063/1.3691197

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.75) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.25) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_pbeh(polarized: bool = True, _beta: float | None = None) → Callable

C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) 10.1063/1.478522

M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) 10.1063/1.478401

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.75) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.25) – Mixing parameter

jax_xc.functionals.hyb_gga_xc_qtp17(polarized: bool = True, _a0: float | None = None, _ac: float | None = None) → Callable

Y. Jin and R. J. Bartlett., J. Chem. Phys. 149, 064111 (2018) 10.1063/1.5038434

Mixing of the following functionals:

lda_x (coefficient: 0.38) lda_c_vwn_rpa (coefficient: 0.19999999999999996) gga_c_lyp (coefficient: 0.8)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.62) – Fraction of exact exchange

• _ac (Optional[float], default: 0.8) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_rcam_b3lyp(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ab88: float | None = None) → Callable

A. J. Cohen, P. Mori-Sánchez, and W. Yang., J. Chem. Phys. 126, 191109 (2007) 10.1063/1.2741248

Mixing of the following functionals:

lda_x (coefficient: -0.13590000000000002) gga_x_b88 (coefficient: 0.002589999999999981) gga_x_ityh (coefficient: 0.94979) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.13331) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.94979) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.33) – Range separation parameter

• _ab88 (Optional[float], default: 0.95238) – Fraction of B88 exchange

jax_xc.functionals.hyb_gga_xc_revb3lyp(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None) → Callable

L. Lu, H. Hu, H. Hou, and B. Wang., Comput. Theor. Chem. 1015, 64 (2013) 10.1016/j.comptc.2013.04.009

Mixing of the following functionals:

lda_x (coefficient: 0.13) gga_x_b88 (coefficient: 0.67) lda_c_vwn_rpa (coefficient: 0.16000000000000003) gga_c_lyp (coefficient: 0.84)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.2) – Fraction of exact exchange

• _ax (Optional[float], default: 0.67) – Fraction of GGA exchange correction

• _ac (Optional[float], default: 0.84) – Fraction of GGA correlation correction

jax_xc.functionals.hyb_gga_xc_sb98_1a(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) 10.1063/1.476438

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.845975) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.228183) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.749949) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: -0.817637) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -0.054676) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 0.592163) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.975483) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 0.398379) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -3.7354) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.229015) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_sb98_1b(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) 10.1063/1.476438

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.800103) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: -0.084192) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 1.47742) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 1.44946) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -2.37073) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 2.13564) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.977621) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 0.931199) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -4.76973) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.199352) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_sb98_1c(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) 10.1063/1.476438

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.810936) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.49609) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.772385) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.262077) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 2.12576) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -2.30465) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.939269) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 0.898121) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -4.91276) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.192416) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_sb98_2a(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) 10.1063/1.476438

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.7492) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.402322) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.620779) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 1.26686) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 1.67146) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -1.22565) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.964641) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 0.050527) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -3.01966) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.232055) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_sb98_2b(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) 10.1063/1.476438

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.770587) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.180767) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.955246) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.170473) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 1.24051) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -0.862711) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.965362) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 0.8633) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -4.61778) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.237978) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_sb98_2c(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _cxx: float | None = None) → Callable

H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) 10.1063/1.476438

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.790194) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.400271) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.832857) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: -0.120163) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: 2.82332) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: -2.59412) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 0.934715) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 1.14105) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -5.33398) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _cxx (Optional[float], default: 0.219847) – coefficient for exact exchange

jax_xc.functionals.hyb_gga_xc_tuned_cam_b3lyp(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None, _ac: float | None = None) → Callable

K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano., J. Photochem. Photobiol., A 235, 29 (2012) 10.1016/j.jphotochem.2012.03.003

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.0) gga_x_ityh (coefficient: 0.9201) lda_c_vwn (coefficient: 0.18999999999999995) gga_c_lyp (coefficient: 0.81)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 1.0) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.9201) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.15) – Range separation parameter

• _ac (Optional[float], default: 0.81) – Fraction of LYP correlation

jax_xc.functionals.hyb_gga_xc_wb97(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) 10.1063/1.2834918

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 1.0) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 1.13116) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: -2.74915) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 12.09) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: -5.71642) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 1.0) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -2.55352) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 11.8926) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -26.9452) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 17.0927) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.0) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 3.99051) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -17.0066) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 1.07292) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 8.88211) – u^4 coefficient for opposite-spin correlation

• _alpha (Optional[float], default: 1.0) – fraction of HF exchange

• _beta (Optional[float], default: -1.0) – fraction of short-range exchange

• _omega (Optional[float], default: 0.4) – range-separation constant

jax_xc.functionals.hyb_gga_xc_wb97x(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) 10.1063/1.2834918

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.842294) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.726479) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 1.0476) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -5.70635) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 13.2794) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 1.0) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -4.33879) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 18.2308) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -31.743) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 17.2901) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.0) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 2.37031) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -11.3995) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 6.58405) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -3.78132) – u^4 coefficient for opposite-spin correlation

• _alpha (Optional[float], default: 1.0) – fraction of HF exchange

• _beta (Optional[float], default: -0.842294) – fraction of short-range exchange

• _omega (Optional[float], default: 0.3) – range-separation constant

jax_xc.functionals.hyb_gga_xc_wb97x_d(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) 10.1039/B810189B

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.777964) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.66116) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.574541) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -5.25671) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 11.6386) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 1.0) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -6.90539) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 31.3343) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -51.0533) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 26.4423) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.0) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 1.79413) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -12.0477) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 14.0847) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -8.50809) – u^4 coefficient for opposite-spin correlation

• _alpha (Optional[float], default: 1.0) – fraction of HF exchange

• _beta (Optional[float], default: -0.777964) – fraction of short-range exchange

• _omega (Optional[float], default: 0.2) – range-separation constant

jax_xc.functionals.hyb_gga_xc_wb97x_d3(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

Y.-S. Lin, G.-D. Li, S.-P. Mao, and J.-D. Chai., J. Chem. Theory Comput. 9, 263-272 (2013) 10.1021/ct300715s

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.804272) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.6989) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 0.50894) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: -3.744903) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 10.06079) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 1.0) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -4.868902) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 21.295726) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: -36.020866) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 19.177018) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.0) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: 2.433266) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: -15.446008) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 17.64439) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: -8.879494) – u^4 coefficient for opposite-spin correlation

• _alpha (Optional[float], default: 1.0) – fraction of HF exchange

• _beta (Optional[float], default: -0.804272) – fraction of short-range exchange

• _omega (Optional[float], default: 0.25) – range-separation constant

jax_xc.functionals.hyb_gga_xc_wb97x_v(polarized: bool = True, _cx0: float | None = None, _cx1: float | None = None, _cx2: float | None = None, _cx3: float | None = None, _cx4: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cos0: float | None = None, _cos1: float | None = None, _cos2: float | None = None, _cos3: float | None = None, _cos4: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

N. Mardirossian and M. Head-Gordon., Phys. Chem. Chem. Phys. 16, 9904-9924 (2014) 10.1039/C3CP54374A

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx0 (Optional[float], default: 0.833) – u^0 coefficient for exchange

• _cx1 (Optional[float], default: 0.603) – u^1 coefficient for exchange

• _cx2 (Optional[float], default: 1.194) – u^2 coefficient for exchange

• _cx3 (Optional[float], default: 0.0) – u^3 coefficient for exchange

• _cx4 (Optional[float], default: 0.0) – u^4 coefficient for exchange

• _css0 (Optional[float], default: 0.556) – u^0 coefficient for same-spin correlation

• _css1 (Optional[float], default: -0.257) – u^1 coefficient for same-spin correlation

• _css2 (Optional[float], default: 0.0) – u^2 coefficient for same-spin correlation

• _css3 (Optional[float], default: 0.0) – u^3 coefficient for same-spin correlation

• _css4 (Optional[float], default: 0.0) – u^4 coefficient for same-spin correlation

• _cos0 (Optional[float], default: 1.219) – u^0 coefficient for opposite-spin correlation

• _cos1 (Optional[float], default: -1.85) – u^1 coefficient for opposite-spin correlation

• _cos2 (Optional[float], default: 0.0) – u^2 coefficient for opposite-spin correlation

• _cos3 (Optional[float], default: 0.0) – u^3 coefficient for opposite-spin correlation

• _cos4 (Optional[float], default: 0.0) – u^4 coefficient for opposite-spin correlation

• _alpha (Optional[float], default: 1.0) – fraction of HF exchange

• _beta (Optional[float], default: -0.833) – fraction of short-range exchange

• _omega (Optional[float], default: 0.3) – range-separation constant

jax_xc.functionals.hyb_gga_xc_wc04(polarized: bool = True) → Callable

K. W. Wiitala, T. R. Hoye, and C. J. Cramer., J. Chem. Theory Comput. 2, 1085-1092 (2006) 10.1021/ct6001016

Mixing of the following functionals:

lda_x (coefficient: -0.9998) gga_x_b88 (coefficient: 0.9999) lda_c_vwn_rpa (coefficient: 0.9998) gga_c_lyp (coefficient: 0.0001)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_whpbe0(polarized: bool = True, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

Y. Shao, Y. Mei, D. Sundholm, and V. R. I. Kaila., J. Chem. Theory Comput. 16, 587-600 (2020) 10.1021/acs.jctc.9b00823

Mixing of the following functionals:

gga_x_hjs_pbe (coefficient: 0.25) gga_c_pbe (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha (Optional[float], default: 0.5) – Fraction of Hartree-Fock exchange

• _beta (Optional[float], default: -0.25) – Fraction of short-range exact exchange

• _omega (Optional[float], default: 0.2) – Range separation constant

jax_xc.functionals.hyb_gga_xc_wp04(polarized: bool = True) → Callable

K. W. Wiitala, T. R. Hoye, and C. J. Cramer., J. Chem. Theory Comput. 2, 1085-1092 (2006) 10.1021/ct6001016

Mixing of the following functionals:

lda_x (coefficient: 0.03849999999999998) gga_x_b88 (coefficient: 0.9614) lda_c_vwn_rpa (coefficient: 0.9998) gga_c_lyp (coefficient: 0.0001)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_gga_xc_x3lyp(polarized: bool = True, _a0: float | None = None, _ax: float | None = None, _ac: float | None = None, _ax1: float | None = None, _ax2: float | None = None) → Callable

X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) 10.1073/pnas.0308730100

Mixing of the following functionals:

lda_x (coefficient: 0.07300000000000006) gga_x_b88 (coefficient: 0.542385) gga_x_pw91 (coefficient: 0.16661499999999999) lda_c_vwn_rpa (coefficient: 0.129) gga_c_lyp (coefficient: 0.871)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.218) – fraction of HF exchange

• _ax (Optional[float], default: 0.709) – fraction of XLYP gradient correction

• _ac (Optional[float], default: 0.871) – fraction of VWN correction

• _ax1 (Optional[float], default: 0.765) – weight of B88 enhancement in XLYP exchange

• _ax2 (Optional[float], default: 0.235) – weight of PW91 enhancement in XLYP exchange

jax_xc.functionals.hyb_lda_xc_bn05(polarized: bool = True, _omega: float | None = None) → Callable

R. Baer and D. Neuhauser., Phys. Rev. Lett. 94, 043002 (2005) 10.1103/PhysRevLett.94.043002

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 1.0) – Range separation parameter

jax_xc.functionals.hyb_lda_xc_cam_lda0(polarized: bool = True) → Callable

M. A. Mosquera, C. H. Borca, M. A. Ratner, and G. C. Schatz., J. Phys. Chem. A 120, 1605-1612 (2016) 10.1021/acs.jpca.5b10864

Mixing of the following functionals:

lda_x (coefficient: 0.5) lda_x_erf (coefficient: 0.25) lda_c_pw_mod (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_lda_xc_lda0(polarized: bool = True) → Callable

P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle., Phys. Rev. Lett. 108, 126404 (2012) 10.1103/PhysRevLett.108.126404

Mixing of the following functionals:

lda_x (coefficient: 0.75) lda_c_pw_mod (coefficient: 0.75)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_x_bmk(polarized: bool = True, _cxl0: float | None = None, _cxl1: float | None = None, _cxl2: float | None = None, _cxl3: float | None = None, _cxnl0: float | None = None, _cxnl1: float | None = None, _cxnl2: float | None = None, _cxnl3: float | None = None, _ax: float | None = None) → Callable

A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) 10.1063/1.1774975

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cxl0 (Optional[float], default: 0.474302) – Local exchange, u^0 coefficient

• _cxl1 (Optional[float], default: 2.77701) – Local exchange, u^1 coefficient

• _cxl2 (Optional[float], default: -11.423) – Local exchange, u^2 coefficient

• _cxl3 (Optional[float], default: 11.7167) – Local exchange, u^3 coefficient

• _cxnl0 (Optional[float], default: -0.192212) – Non-local exchange, u^0 coefficient

• _cxnl1 (Optional[float], default: 4.73936) – Non-local exchange, u^1 coefficient

• _cxnl2 (Optional[float], default: -26.6188) – Non-local exchange, u^2 coefficient

• _cxnl3 (Optional[float], default: 22.4891) – Non-local exchange, u^3 coefficient

• _ax (Optional[float], default: 0.42) – Fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_dldf(polarized: bool = True) → Callable

K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz., Phys. Rev. Lett. 103, 263201 (2009) 10.1103/PhysRevLett.103.263201

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_x_js18(polarized: bool = True, _a: float | None = None, _omega: float | None = None) → Callable

S. Jana and P. Samal., Phys. Chem. Chem. Phys. 20, 8999-9005 (2018) 10.1039/C8CP00333E

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.1) – Fraction of short-range Hartree-Fock exchange

• _omega (Optional[float], default: 0.33) – Range separation parameter

jax_xc.functionals.hyb_mgga_x_m05(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _csi_HF: float | None = None, _cx: float | None = None) → Callable

Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) 10.1063/1.2126975

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – a0 parameter

• _a1 (Optional[float], default: 0.08151) – a1 parameter

• _a2 (Optional[float], default: -0.43956) – a2 parameter

• _a3 (Optional[float], default: -3.22422) – a3 parameter

• _a4 (Optional[float], default: 2.01819) – a4 parameter

• _a5 (Optional[float], default: 8.79431) – a5 parameter

• _a6 (Optional[float], default: -0.00295) – a6 parameter

• _a7 (Optional[float], default: 9.82029) – a7 parameter

• _a8 (Optional[float], default: -4.82351) – a8 parameter

• _a9 (Optional[float], default: -48.17574) – a9 parameter

• _a10 (Optional[float], default: 3.64802) – a10 parameter

• _a11 (Optional[float], default: 34.02248) – a11 parameter

• _csi_HF (Optional[float], default: 0.72) – overall scaling for DFT part

• _cx (Optional[float], default: 0.28) – fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_m05_2x(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _csi_HF: float | None = None, _cx: float | None = None) → Callable

Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) 10.1021/ct0502763

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – a0 parameter

• _a1 (Optional[float], default: -0.56833) – a1 parameter

• _a2 (Optional[float], default: -1.30057) – a2 parameter

• _a3 (Optional[float], default: 5.5007) – a3 parameter

• _a4 (Optional[float], default: 9.06402) – a4 parameter

• _a5 (Optional[float], default: -32.21075) – a5 parameter

• _a6 (Optional[float], default: -23.73298) – a6 parameter

• _a7 (Optional[float], default: 70.22996) – a7 parameter

• _a8 (Optional[float], default: 29.88614) – a8 parameter

• _a9 (Optional[float], default: -60.25778) – a9 parameter

• _a10 (Optional[float], default: -13.22205) – a10 parameter

• _a11 (Optional[float], default: 15.23694) – a11 parameter

• _csi_HF (Optional[float], default: 0.43999999999999995) – overall scaling for DFT part

• _cx (Optional[float], default: 0.56) – fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_m06(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _d0: float | None = None, _d1: float | None = None, _d2: float | None = None, _d3: float | None = None, _d4: float | None = None, _d5: float | None = None, _X: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) 10.1007/s00214-007-0310-x

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.5877943) – _a0 parameter

• _a1 (Optional[float], default: -0.1371776) – _a1 parameter

• _a2 (Optional[float], default: 0.2682367) – _a2 parameter

• _a3 (Optional[float], default: -2.515898) – _a3 parameter

• _a4 (Optional[float], default: -2.978892) – _a4 parameter

• _a5 (Optional[float], default: 8.710679) – _a5 parameter

• _a6 (Optional[float], default: 16.88195) – _a6 parameter

• _a7 (Optional[float], default: -4.489724) – _a7 parameter

• _a8 (Optional[float], default: -32.99983) – _a8 parameter

• _a9 (Optional[float], default: -14.4905) – _a9 parameter

• _a10 (Optional[float], default: 20.43747) – _a10 parameter

• _a11 (Optional[float], default: 12.56504) – _a11 parameter

• _d0 (Optional[float], default: 0.1422057) – _d0 parameter

• _d1 (Optional[float], default: 0.0007370319) – _d1 parameter

• _d2 (Optional[float], default: -0.01601373) – _d2 parameter

• _d3 (Optional[float], default: 0.0) – _d3 parameter

• _d4 (Optional[float], default: 0.0) – _d4 parameter

• _d5 (Optional[float], default: 0.0) – _d5 parameter

• _X (Optional[float], default: 0.27) – Fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_m06_2x(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _csi_HF: float | None = None, _cx: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) 10.1007/s00214-007-0310-x

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.46) – a0 parameter

• _a1 (Optional[float], default: -0.2206052) – a1 parameter

• _a2 (Optional[float], default: -0.09431788) – a2 parameter

• _a3 (Optional[float], default: 2.164494) – a3 parameter

• _a4 (Optional[float], default: -2.556466) – a4 parameter

• _a5 (Optional[float], default: -14.22133) – a5 parameter

• _a6 (Optional[float], default: 15.55044) – a6 parameter

• _a7 (Optional[float], default: 35.98078) – a7 parameter

• _a8 (Optional[float], default: -27.22754) – a8 parameter

• _a9 (Optional[float], default: -39.24093) – a9 parameter

• _a10 (Optional[float], default: 15.22808) – a10 parameter

• _a11 (Optional[float], default: 15.22227) – a11 parameter

• _csi_HF (Optional[float], default: 1.0) – overall scaling for DFT part

• _cx (Optional[float], default: 0.54) – fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_m06_hf(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _d0: float | None = None, _d1: float | None = None, _d2: float | None = None, _d3: float | None = None, _d4: float | None = None, _d5: float | None = None, _X: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) 10.1021/jp066479k

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.1179732) – _a0 parameter

• _a1 (Optional[float], default: -1.066708) – _a1 parameter

• _a2 (Optional[float], default: -0.1462405) – _a2 parameter

• _a3 (Optional[float], default: 7.481848) – _a3 parameter

• _a4 (Optional[float], default: 3.776679) – _a4 parameter

• _a5 (Optional[float], default: -44.36118) – _a5 parameter

• _a6 (Optional[float], default: -18.30962) – _a6 parameter

• _a7 (Optional[float], default: 100.3903) – _a7 parameter

• _a8 (Optional[float], default: 38.6436) – _a8 parameter

• _a9 (Optional[float], default: -98.06018) – _a9 parameter

• _a10 (Optional[float], default: -25.57716) – _a10 parameter

• _a11 (Optional[float], default: 35.90404) – _a11 parameter

• _d0 (Optional[float], default: -0.1179732) – _d0 parameter

• _d1 (Optional[float], default: -0.0025) – _d1 parameter

• _d2 (Optional[float], default: -0.01180065) – _d2 parameter

• _d3 (Optional[float], default: 0.0) – _d3 parameter

• _d4 (Optional[float], default: 0.0) – _d4 parameter

• _d5 (Optional[float], default: 0.0) – _d5 parameter

• _X (Optional[float], default: 1.0) – Fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_m06_sx(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) 10.1073/pnas.1913699117

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.996501680264007) – _a0 parameter

• _a1 (Optional[float], default: 0.0301264933631367) – _a1 parameter

• _a2 (Optional[float], default: -0.103366758333673) – _a2 parameter

• _a3 (Optional[float], default: -0.155653062500239) – _a3 parameter

• _a4 (Optional[float], default: 0.00795768051149902) – _a4 parameter

• _a5 (Optional[float], default: 0.0871986277454856) – _a5 parameter

• _a6 (Optional[float], default: -0.816152625764469) – _a6 parameter

• _a7 (Optional[float], default: 0.67277300661242) – _a7 parameter

• _a8 (Optional[float], default: 0.521127186174968) – _a8 parameter

• _a9 (Optional[float], default: 0.399466945122217) – _a9 parameter

• _a10 (Optional[float], default: 0.519400018999204) – _a10 parameter

• _a11 (Optional[float], default: -0.965261552636835) – _a11 parameter

• _b0 (Optional[float], default: -0.347792307472902) – _d0 parameter

• _b1 (Optional[float], default: 0.0) – _d1 parameter

• _b2 (Optional[float], default: -0.00270366787478266) – _d2 parameter

• b3 (Optional[float], default: 0.0) – _d3 parameter

• _b4 (Optional[float], default: 0.0) – _d4 parameter

• _b5 (Optional[float], default: 0.0) – _d5 parameter

• _beta (Optional[float], default: 0.335) – Fraction of short-range exchange

• _omega (Optional[float], default: 0.1) – Range separation parameter

jax_xc.functionals.hyb_mgga_x_m08_hx(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None, _ax: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) 10.1021/ct800246v

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.3340172) – a0

• _a1 (Optional[float], default: -9.4751087) – a1

• _a2 (Optional[float], default: -12.541893) – a2

• _a3 (Optional[float], default: 9.1369974) – a3

• _a4 (Optional[float], default: 34.717204) – a4

• _a5 (Optional[float], default: 58.831807) – a5

• _a6 (Optional[float], default: 71.369574) – a6

• _a7 (Optional[float], default: 23.312961) – a7

• _a8 (Optional[float], default: 4.8314679) – a8

• _a9 (Optional[float], default: -6.5044167) – a9

• _a10 (Optional[float], default: -14.058265) – a10

• _a11 (Optional[float], default: 12.88057) – a11

• _b0 (Optional[float], default: -0.85631823) – b0

• _b1 (Optional[float], default: 9.2810354) – b1

• _b2 (Optional[float], default: 12.260749) – b2

• _b3 (Optional[float], default: -5.5189665) – b3

• _b4 (Optional[float], default: -35.534989) – b4

• _b5 (Optional[float], default: -82.049996) – b5

• _b6 (Optional[float], default: -68.586558) – b6

• _b7 (Optional[float], default: 36.085694) – b7

• _b8 (Optional[float], default: -9.3740983) – b8

• _b9 (Optional[float], default: -59.731688) – b9

• _b10 (Optional[float], default: 16.587868) – b10

• _b11 (Optional[float], default: 13.993203) – b11

• _ax (Optional[float], default: 0.5223) – exact exchange

jax_xc.functionals.hyb_mgga_x_m08_so(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None, _ax: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) 10.1021/ct800246v

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: -0.34888428) – a0

• _a1 (Optional[float], default: -5.8157416) – a1

• _a2 (Optional[float], default: 37.55081) – a2

• _a3 (Optional[float], default: 63.727406) – a3

• _a4 (Optional[float], default: -53.742313) – a4

• _a5 (Optional[float], default: -98.595529) – a5

• _a6 (Optional[float], default: 16.282216) – a6

• _a7 (Optional[float], default: 17.513468) – a7

• _a8 (Optional[float], default: -6.7627553) – a8

• _a9 (Optional[float], default: 11.106658) – a9

• _a10 (Optional[float], default: 1.5663545) – a10

• _a11 (Optional[float], default: 8.760347) – a11

• _b0 (Optional[float], default: 0.78098428) – b0

• _b1 (Optional[float], default: 5.4538178) – b1

• _b2 (Optional[float], default: -37.853348) – b2

• _b3 (Optional[float], default: -62.29508) – b3

• _b4 (Optional[float], default: 46.713254) – b4

• _b5 (Optional[float], default: 87.321376) – b5

• _b6 (Optional[float], default: 16.053446) – b6

• _b7 (Optional[float], default: 20.12692) – b7

• _b8 (Optional[float], default: -40.343695) – b8

• _b9 (Optional[float], default: -58.577565) – b9

• _b10 (Optional[float], default: 20.890272) – b10

• _b11 (Optional[float], default: 10.946903) – b11

• _ax (Optional[float], default: 0.5679) – exact exchange

jax_xc.functionals.hyb_mgga_x_m11(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) 10.1021/jz201170d

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: -0.183999) – a0 parameter

• _a1 (Optional[float], default: -13.9046703) – a1 parameter

• _a2 (Optional[float], default: 11.8206837) – a2 parameter

• _a3 (Optional[float], default: 31.0098465) – a3 parameter

• _a4 (Optional[float], default: -51.9625696) – a4 parameter

• _a5 (Optional[float], default: 15.5750312) – a5 parameter

• _a6 (Optional[float], default: -6.9477573) – a6 parameter

• _a7 (Optional[float], default: -158.465014) – a7 parameter

• _a8 (Optional[float], default: -1.48447565) – a8 parameter

• _a9 (Optional[float], default: 55.1042124) – a9 parameter

• _a10 (Optional[float], default: -13.4714184) – a10 parameter

• _a11 (Optional[float], default: 0.0) – a11 parameter

• _b0 (Optional[float], default: 0.755999) – b0 parameter

• _b1 (Optional[float], default: 13.7137944) – b1 parameter

• _b2 (Optional[float], default: -12.7998304) – b2 parameter

• _b3 (Optional[float], default: -29.3428814) – b3 parameter

• _b4 (Optional[float], default: 59.1075674) – b4 parameter

• _b5 (Optional[float], default: -22.7604866) – b5 parameter

• _b6 (Optional[float], default: -10.276934) – b6 parameter

• _b7 (Optional[float], default: 164.752731) – b7 parameter

• _b8 (Optional[float], default: 18.5349258) – b8 parameter

• _b9 (Optional[float], default: -55.6825639) – b9 parameter

• _b10 (Optional[float], default: 7.47980859) – b10 parameter

• _b11 (Optional[float], default: 0.0) – b11 parameter

• _alpha (Optional[float], default: 1.0) – exact exchange

• _beta (Optional[float], default: -0.5720000000000001) – short-range exchange

• _omega (Optional[float], default: 0.25) – range-separation

jax_xc.functionals.hyb_mgga_x_mn12_sx(polarized: bool = True, _CC000: float | None = None, _CC001: float | None = None, _CC002: float | None = None, _CC003: float | None = None, _CC004: float | None = None, _CC005: float | None = None, _CC010: float | None = None, _CC011: float | None = None, _CC012: float | None = None, _CC013: float | None = None, _CC014: float | None = None, _CC020: float | None = None, _CC021: float | None = None, _CC022: float | None = None, _CC023: float | None = None, _CC030: float | None = None, _CC031: float | None = None, _CC032: float | None = None, _CC100: float | None = None, _CC101: float | None = None, _CC102: float | None = None, _CC103: float | None = None, _CC104: float | None = None, _CC110: float | None = None, _CC111: float | None = None, _CC112: float | None = None, _CC113: float | None = None, _CC120: float | None = None, _CC121: float | None = None, _CC122: float | None = None, _CC200: float | None = None, _CC201: float | None = None, _CC202: float | None = None, _CC203: float | None = None, _CC210: float | None = None, _CC211: float | None = None, _CC212: float | None = None, _CC300: float | None = None, _CC301: float | None = None, _CC302: float | None = None, _ax: float | None = None, _sx: float | None = None, _omega: float | None = None) → Callable

R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) 10.1039/C2CP42576A

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _CC000 (Optional[float], default: 0.5226556) – CC000

• _CC001 (Optional[float], default: -0.2681208) – CC001

• _CC002 (Optional[float], default: -4.670705) – CC002

• _CC003 (Optional[float], default: 3.06732) – CC003

• _CC004 (Optional[float], default: 4.09537) – CC004

• _CC005 (Optional[float], default: 2.653023) – CC005

• _CC010 (Optional[float], default: 0.5165969) – CC010

• _CC011 (Optional[float], default: -20.35442) – CC011

• _CC012 (Optional[float], default: -9.946472) – CC012

• _CC013 (Optional[float], default: 2.938637) – CC013

• _CC014 (Optional[float], default: 11.311) – CC014

• _CC020 (Optional[float], default: 4.752452) – CC020

• _CC021 (Optional[float], default: -3.061331) – CC021

• _CC022 (Optional[float], default: -25.23173) – CC022

• _CC023 (Optional[float], default: 17.10903) – CC023

• _CC030 (Optional[float], default: -23.5748) – CC030

• _CC031 (Optional[float], default: -27.27754) – CC031

• _CC032 (Optional[float], default: 16.03291) – CC032

• _CC100 (Optional[float], default: 1.842503) – CC100

• _CC101 (Optional[float], default: 1.92712) – CC101

• _CC102 (Optional[float], default: 11.07987) – CC102

• _CC103 (Optional[float], default: -11.82087) – CC103

• _CC104 (Optional[float], default: -11.17768) – CC104

• _CC110 (Optional[float], default: -5.821) – CC110

• _CC111 (Optional[float], default: 22.66545) – CC111

• _CC112 (Optional[float], default: 8.246708) – CC112

• _CC113 (Optional[float], default: -4.778364) – CC113

• _CC120 (Optional[float], default: 0.5329122) – CC120

• _CC121 (Optional[float], default: -6.666755) – CC121

• _CC122 (Optional[float], default: 1.671429) – CC122

• _CC200 (Optional[float], default: -3.311409) – CC200

• _CC201 (Optional[float], default: 0.3415913) – CC201

• _CC202 (Optional[float], default: -6.413076) – CC202

• _CC203 (Optional[float], default: 10.38584) – CC203

• _CC210 (Optional[float], default: 9.026277) – CC210

• _CC211 (Optional[float], default: 19.29689) – CC211

• _CC212 (Optional[float], default: 26.69232) – CC212

• _CC300 (Optional[float], default: 1.517278) – CC300

• _CC301 (Optional[float], default: -3.442503) – CC301

• _CC302 (Optional[float], default: 1.100161) – CC302

• _ax (Optional[float], default: 0.0) – exact exchange

• _sx (Optional[float], default: 0.25) – short-range exchange

• _omega (Optional[float], default: 0.11) – range separation

jax_xc.functionals.hyb_mgga_x_mn15(polarized: bool = True, _CC000: float | None = None, _CC001: float | None = None, _CC002: float | None = None, _CC003: float | None = None, _CC004: float | None = None, _CC005: float | None = None, _CC010: float | None = None, _CC011: float | None = None, _CC012: float | None = None, _CC013: float | None = None, _CC014: float | None = None, _CC020: float | None = None, _CC021: float | None = None, _CC022: float | None = None, _CC023: float | None = None, _CC030: float | None = None, _CC031: float | None = None, _CC032: float | None = None, _CC100: float | None = None, _CC101: float | None = None, _CC102: float | None = None, _CC103: float | None = None, _CC104: float | None = None, _CC110: float | None = None, _CC111: float | None = None, _CC112: float | None = None, _CC113: float | None = None, _CC120: float | None = None, _CC121: float | None = None, _CC122: float | None = None, _CC200: float | None = None, _CC201: float | None = None, _CC202: float | None = None, _CC203: float | None = None, _CC210: float | None = None, _CC211: float | None = None, _CC212: float | None = None, _CC300: float | None = None, _CC301: float | None = None, _CC302: float | None = None, _ax: float | None = None) → Callable

H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) 10.1039/C6SC00705H

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _CC000 (Optional[float], default: 0.073852235) – CC000

• _CC001 (Optional[float], default: -0.839976156) – CC001

• _CC002 (Optional[float], default: -3.082660125) – CC002

• _CC003 (Optional[float], default: -1.02881285) – CC003

• _CC004 (Optional[float], default: -0.811697255) – CC004

• _CC005 (Optional[float], default: -0.063404387) – CC005

• _CC010 (Optional[float], default: 2.54805518) – CC010

• _CC011 (Optional[float], default: -5.031578906) – CC011

• _CC012 (Optional[float], default: 0.31702159) – CC012

• _CC013 (Optional[float], default: 2.981868205) – CC013

• _CC014 (Optional[float], default: -0.749503735) – CC014

• _CC020 (Optional[float], default: 0.231825661) – CC020

• _CC021 (Optional[float], default: 1.261961411) – CC021

• _CC022 (Optional[float], default: 1.665920815) – CC022

• _CC023 (Optional[float], default: 7.483304941) – CC023

• _CC030 (Optional[float], default: -2.544245723) – CC030

• _CC031 (Optional[float], default: 1.384720031) – CC031

• _CC032 (Optional[float], default: 6.902569885) – CC032

• _CC100 (Optional[float], default: 1.657399451) – CC100

• _CC101 (Optional[float], default: 2.98526709) – CC101

• _CC102 (Optional[float], default: 6.89391326) – CC102

• _CC103 (Optional[float], default: 2.489813993) – CC103

• _CC104 (Optional[float], default: 1.454724691) – CC104

• _CC110 (Optional[float], default: -5.054324071) – CC110

• _CC111 (Optional[float], default: 2.35273334) – CC111

• _CC112 (Optional[float], default: 1.299104132) – CC112

• _CC113 (Optional[float], default: 1.203168217) – CC113

• _CC120 (Optional[float], default: 0.121595877) – CC120

• _CC121 (Optional[float], default: 8.048348238) – CC121

• _CC122 (Optional[float], default: 21.91203659) – CC122

• _CC200 (Optional[float], default: -1.852335832) – CC200

• _CC201 (Optional[float], default: -3.4722735) – CC201

• _CC202 (Optional[float], default: -1.564591493) – CC202

• _CC203 (Optional[float], default: -2.29578769) – CC203

• _CC210 (Optional[float], default: 3.666482991) – CC210

• _CC211 (Optional[float], default: 10.87074639) – CC211

• _CC212 (Optional[float], default: 9.696691388) – CC212

• _CC300 (Optional[float], default: 0.630701064) – CC300

• _CC301 (Optional[float], default: -0.505825216) – CC301

• _CC302 (Optional[float], default: -3.562354535) – CC302

• _ax (Optional[float], default: 0.44) – exact exchange

jax_xc.functionals.hyb_mgga_x_ms2h(polarized: bool = True) → Callable

J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew., J. Chem. Phys. 138, 044113 (2013) 10.1063/1.4789414

Mixing of the following functionals:

mgga_x_ms2 (coefficient: 0.91)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_x_mvsh(polarized: bool = True) → Callable

J. Sun, J. P. Perdew, and A. Ruzsinszky., Proc. Natl. Acad. Sci. U. S. A. 112, 685-689 (2015) 10.1073/pnas.1423145112

Mixing of the following functionals:

mgga_x_mvs (coefficient: 0.75)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_x_pjs18(polarized: bool = True, _omega: float | None = None) → Callable

B. Patra, S. Jana, and P. Samal., Phys. Chem. Chem. Phys. 20, 8991-8998 (2018) 10.1039/C8CP00717A

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.33) – Range separation parameter

jax_xc.functionals.hyb_mgga_x_revm06(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _d0: float | None = None, _d1: float | None = None, _d2: float | None = None, _d3: float | None = None, _d4: float | None = None, _d5: float | None = None, _X: float | None = None) → Callable

Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 115, 10257–10262 (2018) 10.1073/pnas.1810421115

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.6511394014) – _a0 parameter

• _a1 (Optional[float], default: -0.1214497763) – _a1 parameter

• _a2 (Optional[float], default: -0.1367041135) – _a2 parameter

• _a3 (Optional[float], default: 0.3987218551) – _a3 parameter

• _a4 (Optional[float], default: 0.6056741356) – _a4 parameter

• _a5 (Optional[float], default: -2.379738662) – _a5 parameter

• _a6 (Optional[float], default: -1.492098351) – _a6 parameter

• _a7 (Optional[float], default: 3.03147342) – _a7 parameter

• _a8 (Optional[float], default: 0.5149637108) – _a8 parameter

• _a9 (Optional[float], default: 2.633751911) – _a9 parameter

• _a10 (Optional[float], default: 0.9886749252) – _a10 parameter

• _a11 (Optional[float], default: -4.243714128) – _a11 parameter

• _d0 (Optional[float], default: -0.0552394014) – _d0 parameter

• _d1 (Optional[float], default: 0.0) – _d1 parameter

• _d2 (Optional[float], default: -0.003782631233) – _d2 parameter

• _d3 (Optional[float], default: 0.0) – _d3 parameter

• _d4 (Optional[float], default: 0.0) – _d4 parameter

• _d5 (Optional[float], default: 0.0) – _d5 parameter

• _X (Optional[float], default: 0.4041) – Fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_revm11(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar., J. Phys. Chem. A 123, 2966-2990 (2019) 10.1021/acs.jpca.8b11499

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: -0.3288860885) – a0 parameter

• _a1 (Optional[float], default: -8.3888150476) – a1 parameter

• _a2 (Optional[float], default: 0.7123891057) – a2 parameter

• _a3 (Optional[float], default: 3.6196212952) – a3 parameter

• _a4 (Optional[float], default: 4.3941708207) – a4 parameter

• _a5 (Optional[float], default: 5.0453345584) – a5 parameter

• _a6 (Optional[float], default: 7.8667061191) – a6 parameter

• _a7 (Optional[float], default: 0.0) – a7 parameter

• _a8 (Optional[float], default: 0.0) – a8 parameter

• _a9 (Optional[float], default: 0.0) – a9 parameter

• _a10 (Optional[float], default: 0.0) – a10 parameter

• _a11 (Optional[float], default: 0.0) – a11 parameter

• _b0 (Optional[float], default: 1.1038860885) – b0 parameter

• _b1 (Optional[float], default: 8.0476369587) – b1 parameter

• _b2 (Optional[float], default: -0.7353624773) – b2 parameter

• _b3 (Optional[float], default: -2.473527555) – b3 parameter

• _b4 (Optional[float], default: -4.7319060355) – b4 parameter

• _b5 (Optional[float], default: -5.8502502096) – b5 parameter

• _b6 (Optional[float], default: -7.5059975327) – b6 parameter

• _b7 (Optional[float], default: 0.0) – b7 parameter

• _b8 (Optional[float], default: 0.0) – b8 parameter

• _b9 (Optional[float], default: 0.0) – b9 parameter

• _b10 (Optional[float], default: 0.0) – b10 parameter

• _b11 (Optional[float], default: 0.0) – b11 parameter

• _alpha (Optional[float], default: 1.0) – exact exchange

• _beta (Optional[float], default: -0.775) – short-range exchange

• _omega (Optional[float], default: 0.4) – range-separation

jax_xc.functionals.hyb_mgga_x_revscan0(polarized: bool = True, _exx: float | None = None) → Callable

P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) 10.1021/acs.jctc.8b00072

Mixing of the following functionals:

mgga_x_revscan (coefficient: 0.75)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _exx (Optional[float], default: 0.25) – fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_scan0(polarized: bool = True, _exx: float | None = None) → Callable

K. Hui and J.-D. Chai., J. Chem. Phys. 144, 044114 (2016) 10.1063/1.4940734

Mixing of the following functionals:

mgga_x_scan (coefficient: 0.75)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _exx (Optional[float], default: 0.25) – fraction of exact exchange

jax_xc.functionals.hyb_mgga_x_tau_hcth(polarized: bool = True, _cxl0: float | None = None, _cxl1: float | None = None, _cxl2: float | None = None, _cxl3: float | None = None, _cxnl0: float | None = None, _cxnl1: float | None = None, _cxnl2: float | None = None, _cxnl3: float | None = None, _ax: float | None = None) → Callable

A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) 10.1063/1.1476309

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cxl0 (Optional[float], default: 0.86735) – Local exchange, u^0 coefficient

• _cxl1 (Optional[float], default: 0.3008) – Local exchange, u^1 coefficient

• _cxl2 (Optional[float], default: 1.2208) – Local exchange, u^2 coefficient

• _cxl3 (Optional[float], default: 0.1574) – Local exchange, u^3 coefficient

• _cxnl0 (Optional[float], default: -0.0023) – Non-local exchange, u^0 coefficient

• _cxnl1 (Optional[float], default: -0.2849) – Non-local exchange, u^1 coefficient

• _cxnl2 (Optional[float], default: 5.4146) – Non-local exchange, u^2 coefficient

• _cxnl3 (Optional[float], default: -10.909) – Non-local exchange, u^3 coefficient

• _ax (Optional[float], default: 0.15) – Fraction of exact exchange

jax_xc.functionals.hyb_mgga_xc_b0kcis(polarized: bool = True) → Callable

J. Toulouse, A. Savin, and C. Adamo., J. Chem. Phys. 117, 10465-10473 (2002) 10.1063/1.1521432

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.75) mgga_c_kcis (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_b86b95(polarized: bool = True) → Callable

A. D. Becke., J. Chem. Phys. 104, 1040 (1996) 10.1063/1.470829

Mixing of the following functionals:

gga_x_b86 (coefficient: 0.72) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_b88b95(polarized: bool = True) → Callable

A. D. Becke., J. Chem. Phys. 104, 1040 (1996) 10.1063/1.470829

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.72) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_b94_hyb(polarized: bool = True, _gamma: float | None = None, _css: float | None = None, _cab: float | None = None, _cx: float | None = None) → Callable

A. D. Becke., Int. J. Quantum Chem. 52, 625-632 (1994) 10.1002/qua.560520855

Mixing of the following functionals:

mgga_x_br89 (coefficient: 0.846) mgga_c_b94 (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 1.0) – gamma

• _css (Optional[float], default: 0.88) – css

• _cab (Optional[float], default: 0.66) – cab

• _cx (Optional[float], default: 0.154) – cx

jax_xc.functionals.hyb_mgga_xc_b98(polarized: bool = True) → Callable

A. D. Becke., J. Chem. Phys. 109, 2092-2098 (1998) 10.1063/1.476722

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_bb1k(polarized: bool = True) → Callable

Y. Zhao, B. J. Lynch, and D. G. Truhlar., J. Phys. Chem. A 108, 2715 (2004) 10.1021/jp049908s

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.5800000000000001) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_br3p86(polarized: bool = True, _a: float | None = None, _b: float | None = None, _c: float | None = None) → Callable

R. Neumann and N. C. Handy., Chem. Phys. Lett. 246, 381–386 (1995) 10.1016/0009-2614(95)01143-2

Mixing of the following functionals:

lda_x (coefficient: 0.10999999999999999) mgga_x_br89_1 (coefficient: 0.67) lda_c_vwn (coefficient: 0.15000000000000002) gga_c_p86vwn (coefficient: 0.85)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.22) – Fraction of exact exchange

• _b (Optional[float], default: 0.67) – Fraction of BR exchange

• _c (Optional[float], default: 0.85) – Weight for P86 correlation

jax_xc.functionals.hyb_mgga_xc_edmggah(polarized: bool = True) → Callable

J. Tao., J. Chem. Phys. 116, 2335-2337 (2002) 10.1063/1.1447882

Mixing of the following functionals:

mgga_x_edmgga (coefficient: 0.78) mgga_c_cs (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_lc_tmlyp(polarized: bool = True, _omega: float | None = None) → Callable

S. Jana, B. Patra, H. Myneni, and P. Samal., Chem. Phys. Lett. 713, 1–9 (2018) 10.1016/j.cplett.2018.10.007

Mixing of the following functionals:

hyb_mgga_x_pjs18 (coefficient: 1.0) gga_c_lyp (coefficient: 1.0)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.28) – Range separation parameter

jax_xc.functionals.hyb_mgga_xc_mpw1b95(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) 10.1021/jp048147q

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.69) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_mpw1kcis(polarized: bool = True) → Callable

Y. Zhao, N. González-García, and D. G. Truhlar., J. Phys. Chem. A 109, 2012-2018 (2005) 10.1021/jp045141s

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.85) mgga_c_kcis (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_mpwb1k(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) 10.1021/jp048147q

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.56) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_mpwkcis1k(polarized: bool = True) → Callable

Y. Zhao, N. González-García, and D. G. Truhlar., J. Phys. Chem. A 109, 2012-2018 (2005) 10.1021/jp045141s

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.5900000000000001) mgga_c_kcis (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_pbe1kcis(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 1, 415-432 (2005) 10.1021/ct049851d

Mixing of the following functionals:

gga_x_pbe (coefficient: 0.78) mgga_c_kcis (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_pw6b95(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005) 10.1021/jp050536c

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.72) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_pw86b95(polarized: bool = True) → Callable

A. D. Becke., J. Chem. Phys. 104, 1040 (1996) 10.1063/1.470829

Mixing of the following functionals:

gga_x_pw86 (coefficient: 0.71) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_pwb6k(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005) 10.1021/jp050536c

Mixing of the following functionals:

gga_x_mpw91 (coefficient: 0.54) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_revtpssh(polarized: bool = True) → Callable

G. I. Csonka, J. P. Perdew, and A. Ruzsinszky., J. Chem. Theory Comput. 6, 3688 (2010) 10.1021/ct100488v

Mixing of the following functionals:

mgga_x_revtpss (coefficient: 0.9) mgga_c_revtpss (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_tpss0(polarized: bool = True) → Callable

S. Grimme., J. Phys. Chem. A 109, 3067-3077 (2005) 10.1021/jp050036j

Mixing of the following functionals:

mgga_x_tpss (coefficient: 0.75) mgga_c_tpss (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_tpss1kcis(polarized: bool = True) → Callable

Y. Zhao, B. J. Lynch, and D. G. Truhlar., Phys. Chem. Chem. Phys. 7, 43-52 (2005) 10.1039/B416937A

Mixing of the following functionals:

mgga_x_tpss (coefficient: 0.87) mgga_c_kcis (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_tpssh(polarized: bool = True) → Callable

V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew., J. Chem. Phys. 119, 12129 (2003) 10.1063/1.1626543

Mixing of the following functionals:

mgga_x_tpss (coefficient: 0.9) mgga_c_tpss (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_wb97m_v(polarized: bool = True, _cx00: float | None = None, _cx01: float | None = None, _cx10: float | None = None, _css00: float | None = None, _css04: float | None = None, _css10: float | None = None, _css20: float | None = None, _css43: float | None = None, _cos00: float | None = None, _cos10: float | None = None, _cos20: float | None = None, _cos21: float | None = None, _cos60: float | None = None, _cos61: float | None = None, _alpha: float | None = None, _beta: float | None = None, _omega: float | None = None) → Callable

N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016) 10.1063/1.4952647

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cx00 (Optional[float], default: 0.85) – u^00 coefficient for exchange

• _cx01 (Optional[float], default: 1.007) – u^01 coefficient for exchange

• _cx10 (Optional[float], default: 0.259) – u^10 coefficient for exchange

• _css00 (Optional[float], default: 0.443) – u^00 coefficient for same-spin correlation

• _css04 (Optional[float], default: -1.437) – u^04 coefficient for same-spin correlation

• _css10 (Optional[float], default: -4.535) – u^10 coefficient for same-spin correlation

• _css20 (Optional[float], default: -3.39) – u^20 coefficient for same-spin correlation

• _css43 (Optional[float], default: 4.278) – u^43 coefficient for same-spin correlation

• _cos00 (Optional[float], default: 1.0) – u^00 coefficient for opposite-spin correlation

• _cos10 (Optional[float], default: 1.358) – u^10 coefficient for opposite-spin correlation

• _cos20 (Optional[float], default: 2.924) – u^20 coefficient for opposite-spin correlation

• _cos21 (Optional[float], default: -8.812) – u^21 coefficient for opposite-spin correlation

• _cos60 (Optional[float], default: -1.39) – u^60 coefficient for opposite-spin correlation

• _cos61 (Optional[float], default: 9.142) – u^61 coefficient for opposite-spin correlation

• _alpha (Optional[float], default: 1.0) – fraction of HF exchange

• _beta (Optional[float], default: -0.85) – fraction of short-range exchange

• _omega (Optional[float], default: 0.3) – range-separation constant

jax_xc.functionals.hyb_mgga_xc_x1b95(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) 10.1021/jp048147q

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.2025) gga_x_pw91 (coefficient: 0.0705) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.hyb_mgga_xc_xb1k(polarized: bool = True) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) 10.1021/jp048147q

Mixing of the following functionals:

gga_x_b88 (coefficient: 0.29025) gga_x_pw91 (coefficient: 0.10104999999999999) mgga_c_bc95 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.invoke(p, rho, r, mo=None, deo=None)

jax_xc.functionals.lda_c_1d_csc(polarized: bool = True, interaction: float | None = None, beta: float | None = None) → Callable

M. Casula, S. Sorella, and G. Senatore., Phys. Rev. B 74, 245427 (2006) 10.1103/PhysRevB.74.245427

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• interaction (Optional[float], default: 1.0) – 0 (exponentially screened) | 1 (soft-Coulomb)

• beta (Optional[float], default: 1.0) – Screening parameter

jax_xc.functionals.lda_c_1d_loos(polarized: bool = True) → Callable

P.-F. Loos., J. Chem. Phys. 138, 064108 (2013) 10.1063/1.4790613

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_2d_amgb(polarized: bool = True) → Callable

C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. Lett. 88, 256601 (2002) 10.1103/PhysRevLett.88.256601

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_2d_prm(polarized: bool = True, N: float | None = None) → Callable

S. Pittalis, E. Räsänen, and M. A. L. Marques., Phys. Rev. B 78, 195322 (2008) 10.1103/PhysRevB.78.195322

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 2.0) – Number of electrons

jax_xc.functionals.lda_c_br78(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

G. B. Jr. and S. M. Rothstein., J. Chem. Phys. 69, 1177-1183 (1978) 10.1063/1.436705

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.02893830717448337) – a parameter

• _b (Optional[float], default: 0.2838847933816818) – b parameter

jax_xc.functionals.lda_c_chachiyo(polarized: bool = True, _ap: float | None = None, _bp: float | None = None, _cp: float | None = None, _af: float | None = None, _bf: float | None = None, _cf: float | None = None) → Callable

T. Chachiyo., J. Chem. Phys. 145, 021101 (2016) 10.1063/1.4958669

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ap (Optional[float], default: -0.01554535) – ap parameter

• _bp (Optional[float], default: 20.4562557) – bp parameter

• _cp (Optional[float], default: 20.4562557) – cp parameter

• _af (Optional[float], default: -0.007772675) – af parameter

• _bf (Optional[float], default: 27.4203609) – bf parameter

• _cf (Optional[float], default: 27.4203609) – cf parameter

jax_xc.functionals.lda_c_chachiyo_mod(polarized: bool = True, _ap: float | None = None, _bp: float | None = None, _cp: float | None = None, _af: float | None = None, _bf: float | None = None, _cf: float | None = None) → Callable

T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) 10.1016/j.comptc.2019.112669

T. Chachiyo., J. Chem. Phys. 145, 021101 (2016) 10.1063/1.4958669

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ap (Optional[float], default: -0.01554535) – ap parameter

• _bp (Optional[float], default: 20.4562557) – bp parameter

• _cp (Optional[float], default: 20.4562557) – cp parameter

• _af (Optional[float], default: -0.007772675) – af parameter

• _bf (Optional[float], default: 27.4203609) – bf parameter

• _cf (Optional[float], default: 27.4203609) – cf parameter

jax_xc.functionals.lda_c_gk72(polarized: bool = True) → Callable

R. G. Gordon and Y. S. Kim., J. Chem. Phys. 56, 3122-3133 (1972) 10.1063/1.1677649

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_gl(polarized: bool = True, _r0: float | None = None, _r1: float | None = None, _c0: float | None = None, _c1: float | None = None) → Callable

O. Gunnarsson and B. I. Lundqvist., Phys. Rev. B 13, 4274 (1976) 10.1103/PhysRevB.13.4274

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _r0 (Optional[float], default: 11.4) – r0 parameter

• _r1 (Optional[float], default: 15.9) – r1 parameter

• _c0 (Optional[float], default: 0.0333) – c0 parameter

• _c1 (Optional[float], default: 0.0203) – c1 parameter

jax_xc.functionals.lda_c_gombas(polarized: bool = True) → Callable

P. Gombás., Fortschr. Phys. 13, 137-156 (1965) 10.1002/prop.19650130402

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_hl(polarized: bool = True, _r0: float | None = None, _r1: float | None = None, _c0: float | None = None, _c1: float | None = None) → Callable

L. Hedin and B. I. Lundqvist., J. Phys. C: Solid State Phys. 4, 2064 (1971) 10.1088/0022-3719/4/14/022

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _r0 (Optional[float], default: 21.0) – r0 parameter

• _r1 (Optional[float], default: 21.0) – r1 parameter

• _c0 (Optional[float], default: 0.0225) – c0 parameter

• _c1 (Optional[float], default: 0.0225) – c1 parameter

jax_xc.functionals.lda_c_karasiev(polarized: bool = True, _ap: float | None = None, _bp: float | None = None, _cp: float | None = None, _af: float | None = None, _bf: float | None = None, _cf: float | None = None) → Callable

V. V. Karasiev., J. Chem. Phys. 145, 157101 (2016) 10.1063/1.4964758

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ap (Optional[float], default: -0.01554535) – ap parameter

• _bp (Optional[float], default: 21.7392245) – bp parameter

• _cp (Optional[float], default: 20.4562557) – cp parameter

• _af (Optional[float], default: -0.007772675) – af parameter

• _bf (Optional[float], default: 28.3559732) – bf parameter

• _cf (Optional[float], default: 27.4203609) – cf parameter

jax_xc.functionals.lda_c_karasiev_mod(polarized: bool = True, _ap: float | None = None, _bp: float | None = None, _cp: float | None = None, _af: float | None = None, _bf: float | None = None, _cf: float | None = None) → Callable

T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) 10.1016/j.comptc.2019.112669

V. V. Karasiev., J. Chem. Phys. 145, 157101 (2016) 10.1063/1.4964758

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ap (Optional[float], default: -0.01554535) – ap parameter

• _bp (Optional[float], default: 21.7392245) – bp parameter

• _cp (Optional[float], default: 20.4562557) – cp parameter

• _af (Optional[float], default: -0.007772675) – af parameter

• _bf (Optional[float], default: 28.3559732) – bf parameter

• _cf (Optional[float], default: 27.4203609) – cf parameter

jax_xc.functionals.lda_c_lp96(polarized: bool = True, _C1: float | None = None, _C2: float | None = None, _C3: float | None = None) → Callable

S. Liu and R. G. Parr., Phys. Rev. A 53, 2211–2219 (1996) 10.1103/PhysRevA.53.2211

S. Liu and R.G Parr., J. Mol. Struct.: THEOCHEM 501–502, 29 - 34 (2000) 10.1016/S0166-1280(99)00410-8

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _C1 (Optional[float], default: -0.0603) – C1 parameter

• _C2 (Optional[float], default: 0.0175) – C2 parameter

• _C3 (Optional[float], default: -0.00053) – C3 parameter

jax_xc.functionals.lda_c_mcweeny(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

R. McWeeny. Present status of the correlation problem. In B. Pullman and R. Parr, editors, The New World of Quantum Chemistry, 3–31. Boston, 1976. Reidel. doi:10.1007/978-94-010-1523-3_1. 10.1007/978-94-010-1523-3_1

G. B. Jr. and S. M. Rothstein., J. Chem. Phys. 69, 1177-1183 (1978) 10.1063/1.436705

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.21057382583143244) – a parameter

• _b (Optional[float], default: 2.0324585669249857) – b parameter

jax_xc.functionals.lda_c_ml1(polarized: bool = True, _fc: float | None = None, _q: float | None = None) → Callable

E. I. Proynov and D. R. Salahub., Phys. Rev. B 49, 7874 (1994) 10.1103/PhysRevB.49.7874

E. I. Proynov and D. R. Salahub., Phys. Rev. B 57, 12616–12616 (1998) 10.1103/PhysRevB.57.12616

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _fc (Optional[float], default: 0.2026) – fc

• _q (Optional[float], default: 0.084) – q

jax_xc.functionals.lda_c_ml2(polarized: bool = True, _fc: float | None = None, _q: float | None = None) → Callable

E. I. Proynov and D. R. Salahub., Phys. Rev. B 49, 7874 (1994) 10.1103/PhysRevB.49.7874

E. I. Proynov and D. R. Salahub., Phys. Rev. B 57, 12616–12616 (1998) 10.1103/PhysRevB.57.12616

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _fc (Optional[float], default: 0.266) – fc

• _q (Optional[float], default: 0.5) – q

jax_xc.functionals.lda_c_ob_pw(polarized: bool = True, _pp_0_: float | None = None, _pp_1_: float | None = None, _pp_2_: float | None = None, _a_0_: float | None = None, _a_1_: float | None = None, _a_2_: float | None = None, _alpha1_0_: float | None = None, _alpha1_1_: float | None = None, _alpha1_2_: float | None = None, _beta1_0_: float | None = None, _beta1_1_: float | None = None, _beta1_2_: float | None = None, _beta2_0_: float | None = None, _beta2_1_: float | None = None, _beta2_2_: float | None = None, _beta3_0_: float | None = None, _beta3_1_: float | None = None, _beta3_2_: float | None = None, _beta4_0_: float | None = None, _beta4_1_: float | None = None, _beta4_2_: float | None = None, _fz20: float | None = None) → Callable

G. Ortiz and P. Ballone., Phys. Rev. B 50, 1391 (1994) 10.1103/PhysRevB.50.1391

G. Ortiz and P. Ballone., Phys. Rev. B 56, 9970 (1997) 10.1103/PhysRevB.56.9970

J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) 10.1103/PhysRevB.45.13244

Added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc).

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _pp_0_ (Optional[float], default: 1.0) – pp0

• _pp_1_ (Optional[float], default: 1.0) – pp1

• _pp_2_ (Optional[float], default: 1.0) – pp2

• _a_0_ (Optional[float], default: 0.031091) – a0

• _a_1_ (Optional[float], default: 0.015545) – a1

• _a_2_ (Optional[float], default: 0.016887) – a2

• _alpha1_0_ (Optional[float], default: 0.026481) – alpha10

• _alpha1_1_ (Optional[float], default: 0.022465) – alpha11

• _alpha1_2_ (Optional[float], default: 0.11125) – alpha12

• _beta1_0_ (Optional[float], default: 7.5957) – beta10

• _beta1_1_ (Optional[float], default: 14.1189) – beta11

• _beta1_2_ (Optional[float], default: 10.357) – beta12

• _beta2_0_ (Optional[float], default: 3.5876) – beta20

• _beta2_1_ (Optional[float], default: 6.1977) – beta21

• _beta2_2_ (Optional[float], default: 3.6231) – beta22

• _beta3_0_ (Optional[float], default: -0.46647) – beta30

• _beta3_1_ (Optional[float], default: -0.56043) – beta31

• _beta3_2_ (Optional[float], default: 0.88026) – beta32

• _beta4_0_ (Optional[float], default: 0.13354) – beta40

• _beta4_1_ (Optional[float], default: 0.11313) – beta41

• _beta4_2_ (Optional[float], default: 0.49671) – beta42

• _fz20 (Optional[float], default: 1.709921) – fz20

jax_xc.functionals.lda_c_ob_pz(polarized: bool = True, _gamma0: float | None = None, _gamma1: float | None = None, _beta10: float | None = None, _beta11: float | None = None, _beta20: float | None = None, _beta21: float | None = None, _a0: float | None = None, _a1: float | None = None, _b0: float | None = None, _b1: float | None = None, _c0: float | None = None, _c1: float | None = None, _d0: float | None = None, _d1: float | None = None) → Callable

G. Ortiz and P. Ballone., Phys. Rev. B 50, 1391 (1994) 10.1103/PhysRevB.50.1391

G. Ortiz and P. Ballone., Phys. Rev. B 56, 9970 (1997) 10.1103/PhysRevB.56.9970

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma0 (Optional[float], default: -0.103756) – gamma0 parameter

• _gamma1 (Optional[float], default: -0.065951) – gamma1 parameter

• _beta10 (Optional[float], default: 0.56371) – beta10 parameter

• _beta11 (Optional[float], default: 1.11846) – beta11 parameter

• _beta20 (Optional[float], default: 0.27358) – beta20 parameter

• _beta21 (Optional[float], default: 0.18797) – beta21 parameter

• _a0 (Optional[float], default: 0.031091) – a0 parameter

• _a1 (Optional[float], default: 0.015545) – a1 parameter

• _b0 (Optional[float], default: -0.046644) – b0 parameter

• _b1 (Optional[float], default: -0.025599) – b1 parameter

• _c0 (Optional[float], default: 0.00419) – c0 parameter

• _c1 (Optional[float], default: 0.00329) – c1 parameter

• _d0 (Optional[float], default: -0.00983) – d0 parameter

• _d1 (Optional[float], default: -0.003) – d1 parameter

jax_xc.functionals.lda_c_ow(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) 10.1039/FT9959104337

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.09349695077738808) – a parameter

• _b (Optional[float], default: 1.777508569912321) – b parameter

jax_xc.functionals.lda_c_ow_lyp(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) 10.1039/FT9959104337

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.08741787146828796) – a parameter

• _b (Optional[float], default: 1.777508569912321) – b parameter

jax_xc.functionals.lda_c_pk09(polarized: bool = True) → Callable

E. Proynov and J. Kong., Phys. Rev. A 79, 014103 (2009) 10.1103/PhysRevA.79.014103

E. Proynov and J. Kong., Phys. Rev. A 95, 059904 (2017) 10.1103/PhysRevA.95.059904

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_pmgb06(polarized: bool = True, _omega: float | None = None) → Callable

S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. B 73, 155111 (2006) 10.1103/PhysRevB.73.155111

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.3) – screening parameter

jax_xc.functionals.lda_c_pw(polarized: bool = True, _pp_0_: float | None = None, _pp_1_: float | None = None, _pp_2_: float | None = None, _a_0_: float | None = None, _a_1_: float | None = None, _a_2_: float | None = None, _alpha1_0_: float | None = None, _alpha1_1_: float | None = None, _alpha1_2_: float | None = None, _beta1_0_: float | None = None, _beta1_1_: float | None = None, _beta1_2_: float | None = None, _beta2_0_: float | None = None, _beta2_1_: float | None = None, _beta2_2_: float | None = None, _beta3_0_: float | None = None, _beta3_1_: float | None = None, _beta3_2_: float | None = None, _beta4_0_: float | None = None, _beta4_1_: float | None = None, _beta4_2_: float | None = None, _fz20: float | None = None) → Callable

J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) 10.1103/PhysRevB.45.13244

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _pp_0_ (Optional[float], default: 1.0) – pp0

• _pp_1_ (Optional[float], default: 1.0) – pp1

• _pp_2_ (Optional[float], default: 1.0) – pp2

• _a_0_ (Optional[float], default: 0.031091) – a0

• _a_1_ (Optional[float], default: 0.015545) – a1

• _a_2_ (Optional[float], default: 0.016887) – a2

• _alpha1_0_ (Optional[float], default: 0.2137) – alpha10

• _alpha1_1_ (Optional[float], default: 0.20548) – alpha11

• _alpha1_2_ (Optional[float], default: 0.11125) – alpha12

• _beta1_0_ (Optional[float], default: 7.5957) – beta10

• _beta1_1_ (Optional[float], default: 14.1189) – beta11

• _beta1_2_ (Optional[float], default: 10.357) – beta12

• _beta2_0_ (Optional[float], default: 3.5876) – beta20

• _beta2_1_ (Optional[float], default: 6.1977) – beta21

• _beta2_2_ (Optional[float], default: 3.6231) – beta22

• _beta3_0_ (Optional[float], default: 1.6382) – beta30

• _beta3_1_ (Optional[float], default: 3.3662) – beta31

• _beta3_2_ (Optional[float], default: 0.88026) – beta32

• _beta4_0_ (Optional[float], default: 0.49294) – beta40

• _beta4_1_ (Optional[float], default: 0.62517) – beta41

• _beta4_2_ (Optional[float], default: 0.49671) – beta42

• _fz20 (Optional[float], default: 1.709921) – fz20

jax_xc.functionals.lda_c_pw_mod(polarized: bool = True, _pp_0_: float | None = None, _pp_1_: float | None = None, _pp_2_: float | None = None, _a_0_: float | None = None, _a_1_: float | None = None, _a_2_: float | None = None, _alpha1_0_: float | None = None, _alpha1_1_: float | None = None, _alpha1_2_: float | None = None, _beta1_0_: float | None = None, _beta1_1_: float | None = None, _beta1_2_: float | None = None, _beta2_0_: float | None = None, _beta2_1_: float | None = None, _beta2_2_: float | None = None, _beta3_0_: float | None = None, _beta3_1_: float | None = None, _beta3_2_: float | None = None, _beta4_0_: float | None = None, _beta4_1_: float | None = None, _beta4_2_: float | None = None, _fz20: float | None = None) → Callable

J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) 10.1103/PhysRevB.45.13244

Added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc).

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _pp_0_ (Optional[float], default: 1.0) – pp0

• _pp_1_ (Optional[float], default: 1.0) – pp1

• _pp_2_ (Optional[float], default: 1.0) – pp2

• _a_0_ (Optional[float], default: 0.0310907) – a0

• _a_1_ (Optional[float], default: 0.01554535) – a1

• _a_2_ (Optional[float], default: 0.0168869) – a2

• _alpha1_0_ (Optional[float], default: 0.2137) – alpha10

• _alpha1_1_ (Optional[float], default: 0.20548) – alpha11

• _alpha1_2_ (Optional[float], default: 0.11125) – alpha12

• _beta1_0_ (Optional[float], default: 7.5957) – beta10

• _beta1_1_ (Optional[float], default: 14.1189) – beta11

• _beta1_2_ (Optional[float], default: 10.357) – beta12

• _beta2_0_ (Optional[float], default: 3.5876) – beta20

• _beta2_1_ (Optional[float], default: 6.1977) – beta21

• _beta2_2_ (Optional[float], default: 3.6231) – beta22

• _beta3_0_ (Optional[float], default: 1.6382) – beta30

• _beta3_1_ (Optional[float], default: 3.3662) – beta31

• _beta3_2_ (Optional[float], default: 0.88026) – beta32

• _beta4_0_ (Optional[float], default: 0.49294) – beta40

• _beta4_1_ (Optional[float], default: 0.62517) – beta41

• _beta4_2_ (Optional[float], default: 0.49671) – beta42

• _fz20 (Optional[float], default: 1.7099209341613657) – fz20

jax_xc.functionals.lda_c_pw_rpa(polarized: bool = True, _pp_0_: float | None = None, _pp_1_: float | None = None, _pp_2_: float | None = None, _a_0_: float | None = None, _a_1_: float | None = None, _a_2_: float | None = None, _alpha1_0_: float | None = None, _alpha1_1_: float | None = None, _alpha1_2_: float | None = None, _beta1_0_: float | None = None, _beta1_1_: float | None = None, _beta1_2_: float | None = None, _beta2_0_: float | None = None, _beta2_1_: float | None = None, _beta2_2_: float | None = None, _beta3_0_: float | None = None, _beta3_1_: float | None = None, _beta3_2_: float | None = None, _beta4_0_: float | None = None, _beta4_1_: float | None = None, _beta4_2_: float | None = None, _fz20: float | None = None) → Callable

J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) 10.1103/PhysRevB.45.13244

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _pp_0_ (Optional[float], default: 0.75) – pp0

• _pp_1_ (Optional[float], default: 0.75) – pp1

• _pp_2_ (Optional[float], default: 1.0) – pp2

• _a_0_ (Optional[float], default: 0.031091) – a0

• _a_1_ (Optional[float], default: 0.015545) – a1

• _a_2_ (Optional[float], default: 0.016887) – a2

• _alpha1_0_ (Optional[float], default: 0.082477) – alpha10

• _alpha1_1_ (Optional[float], default: 0.035374) – alpha11

• _alpha1_2_ (Optional[float], default: 0.028829) – alpha12

• _beta1_0_ (Optional[float], default: 5.1486) – beta10

• _beta1_1_ (Optional[float], default: 6.4869) – beta11

• _beta1_2_ (Optional[float], default: 10.357) – beta12

• _beta2_0_ (Optional[float], default: 1.6483) – beta20

• _beta2_1_ (Optional[float], default: 1.3083) – beta21

• _beta2_2_ (Optional[float], default: 3.6231) – beta22

• _beta3_0_ (Optional[float], default: 0.23647) – beta30

• _beta3_1_ (Optional[float], default: 0.1518) – beta31

• _beta3_2_ (Optional[float], default: 0.4799) – beta32

• _beta4_0_ (Optional[float], default: 0.20614) – beta40

• _beta4_1_ (Optional[float], default: 0.082349) – beta41

• _beta4_2_ (Optional[float], default: 0.12279) – beta42

• _fz20 (Optional[float], default: 1.709921) – fz20

jax_xc.functionals.lda_c_pz(polarized: bool = True, _gamma0: float | None = None, _gamma1: float | None = None, _beta10: float | None = None, _beta11: float | None = None, _beta20: float | None = None, _beta21: float | None = None, _a0: float | None = None, _a1: float | None = None, _b0: float | None = None, _b1: float | None = None, _c0: float | None = None, _c1: float | None = None, _d0: float | None = None, _d1: float | None = None) → Callable

J. P. Perdew and A. Zunger., Phys. Rev. B 23, 5048 (1981) 10.1103/PhysRevB.23.5048

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma0 (Optional[float], default: -0.1423) – gamma0 parameter

• _gamma1 (Optional[float], default: -0.0843) – gamma1 parameter

• _beta10 (Optional[float], default: 1.0529) – beta10 parameter

• _beta11 (Optional[float], default: 1.3981) – beta11 parameter

• _beta20 (Optional[float], default: 0.3334) – beta20 parameter

• _beta21 (Optional[float], default: 0.2611) – beta21 parameter

• _a0 (Optional[float], default: 0.0311) – a0 parameter

• _a1 (Optional[float], default: 0.01555) – a1 parameter

• _b0 (Optional[float], default: -0.048) – b0 parameter

• _b1 (Optional[float], default: -0.0269) – b1 parameter

• _c0 (Optional[float], default: 0.002) – c0 parameter

• _c1 (Optional[float], default: 0.0007) – c1 parameter

• _d0 (Optional[float], default: -0.0116) – d0 parameter

• _d1 (Optional[float], default: -0.0048) – d1 parameter

jax_xc.functionals.lda_c_pz_mod(polarized: bool = True, _gamma0: float | None = None, _gamma1: float | None = None, _beta10: float | None = None, _beta11: float | None = None, _beta20: float | None = None, _beta21: float | None = None, _a0: float | None = None, _a1: float | None = None, _b0: float | None = None, _b1: float | None = None, _c0: float | None = None, _c1: float | None = None, _d0: float | None = None, _d1: float | None = None) → Callable

J. P. Perdew and A. Zunger., Phys. Rev. B 23, 5048 (1981) 10.1103/PhysRevB.23.5048

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma0 (Optional[float], default: -0.1423) – gamma0 parameter

• _gamma1 (Optional[float], default: -0.0843) – gamma1 parameter

• _beta10 (Optional[float], default: 1.0529) – beta10 parameter

• _beta11 (Optional[float], default: 1.3981) – beta11 parameter

• _beta20 (Optional[float], default: 0.3334) – beta20 parameter

• _beta21 (Optional[float], default: 0.2611) – beta21 parameter

• _a0 (Optional[float], default: 0.0311) – a0 parameter

• _a1 (Optional[float], default: 0.01555) – a1 parameter

• _b0 (Optional[float], default: -0.048) – b0 parameter

• _b1 (Optional[float], default: -0.0269) – b1 parameter

• _c0 (Optional[float], default: 0.0020191519406228) – c0 parameter

• _c1 (Optional[float], default: 0.00069255121311694) – c1 parameter

• _d0 (Optional[float], default: -0.011632066378913) – d0 parameter

• _d1 (Optional[float], default: -0.00480126353790614) – d1 parameter

jax_xc.functionals.lda_c_rc04(polarized: bool = True) → Callable

S. Ragot and P. Cortona., J. Chem. Phys. 121, 7671 (2004) 10.1063/1.1792153

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_rpa(polarized: bool = True) → Callable

M. Gell-Mann and K. A. Brueckner., Phys. Rev. 106, 364 (1957) 10.1103/PhysRev.106.364

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_rpw92(polarized: bool = True, _pp_0_: float | None = None, _pp_1_: float | None = None, _pp_2_: float | None = None, _a_0_: float | None = None, _a_1_: float | None = None, _a_2_: float | None = None, _alpha1_0_: float | None = None, _alpha1_1_: float | None = None, _alpha1_2_: float | None = None, _beta1_0_: float | None = None, _beta1_1_: float | None = None, _beta1_2_: float | None = None, _beta2_0_: float | None = None, _beta2_1_: float | None = None, _beta2_2_: float | None = None, _beta3_0_: float | None = None, _beta3_1_: float | None = None, _beta3_2_: float | None = None, _beta4_0_: float | None = None, _beta4_1_: float | None = None, _beta4_2_: float | None = None, _fz20: float | None = None) → Callable

M. Ruggeri, P. L. Ríos, and A. Alavi., Phys. Rev. B 98, 161105 (2018) 10.1103/PhysRevB.98.161105

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _pp_0_ (Optional[float], default: 1.0) – pp0

• _pp_1_ (Optional[float], default: 1.0) – pp1

• _pp_2_ (Optional[float], default: 1.0) – pp2

• _a_0_ (Optional[float], default: 0.0310907) – a0

• _a_1_ (Optional[float], default: 0.01554535) – a1

• _a_2_ (Optional[float], default: 0.0168869) – a2

• _alpha1_0_ (Optional[float], default: 0.2137) – alpha10

• _alpha1_1_ (Optional[float], default: 0.266529) – alpha11

• _alpha1_2_ (Optional[float], default: 0.11125) – alpha12

• _beta1_0_ (Optional[float], default: 7.5957) – beta10

• _beta1_1_ (Optional[float], default: 14.1189) – beta11

• _beta1_2_ (Optional[float], default: 10.357) – beta12

• _beta2_0_ (Optional[float], default: 3.5876) – beta20

• _beta2_1_ (Optional[float], default: 6.1977) – beta21

• _beta2_2_ (Optional[float], default: 3.6231) – beta22

• _beta3_0_ (Optional[float], default: 1.6382) – beta30

• _beta3_1_ (Optional[float], default: 4.86059) – beta31

• _beta3_2_ (Optional[float], default: 0.88026) – beta32

• _beta4_0_ (Optional[float], default: 0.49294) – beta40

• _beta4_1_ (Optional[float], default: 0.750188) – beta41

• _beta4_2_ (Optional[float], default: 0.49671) – beta42

• _fz20 (Optional[float], default: 1.7099209341613657) – fz20

jax_xc.functionals.lda_c_upw92(polarized: bool = True, _pp_0_: float | None = None, _pp_1_: float | None = None, _pp_2_: float | None = None, _a_0_: float | None = None, _a_1_: float | None = None, _a_2_: float | None = None, _alpha1_0_: float | None = None, _alpha1_1_: float | None = None, _alpha1_2_: float | None = None, _beta1_0_: float | None = None, _beta1_1_: float | None = None, _beta1_2_: float | None = None, _beta2_0_: float | None = None, _beta2_1_: float | None = None, _beta2_2_: float | None = None, _beta3_0_: float | None = None, _beta3_1_: float | None = None, _beta3_2_: float | None = None, _beta4_0_: float | None = None, _beta4_1_: float | None = None, _beta4_2_: float | None = None, _fz20: float | None = None) → Callable

M. Ruggeri, P. L. Ríos, and A. Alavi., Phys. Rev. B 98, 161105 (2018) 10.1103/PhysRevB.98.161105

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _pp_0_ (Optional[float], default: 1.0) – pp0

• _pp_1_ (Optional[float], default: 1.0) – pp1

• _pp_2_ (Optional[float], default: 1.0) – pp2

• _a_0_ (Optional[float], default: 0.0310907) – a0

• _a_1_ (Optional[float], default: 0.01554535) – a1

• _a_2_ (Optional[float], default: 0.0168869) – a2

• _alpha1_0_ (Optional[float], default: 0.227012) – alpha10

• _alpha1_1_ (Optional[float], default: 0.264193) – alpha11

• _alpha1_2_ (Optional[float], default: 0.11125) – alpha12

• _beta1_0_ (Optional[float], default: 7.5957) – beta10

• _beta1_1_ (Optional[float], default: 14.1189) – beta11

• _beta1_2_ (Optional[float], default: 10.357) – beta12

• _beta2_0_ (Optional[float], default: 3.5876) – beta20

• _beta2_1_ (Optional[float], default: 6.1977) – beta21

• _beta2_2_ (Optional[float], default: 3.6231) – beta22

• _beta3_0_ (Optional[float], default: 1.76522) – beta30

• _beta3_1_ (Optional[float], default: 4.78287) – beta31

• _beta3_2_ (Optional[float], default: 0.88026) – beta32

• _beta4_0_ (Optional[float], default: 0.523918) – beta40

• _beta4_1_ (Optional[float], default: 0.750424) – beta41

• _beta4_2_ (Optional[float], default: 0.49671) – beta42

• _fz20 (Optional[float], default: 1.7099209341613657) – fz20

jax_xc.functionals.lda_c_vbh(polarized: bool = True, _r0: float | None = None, _r1: float | None = None, _c0: float | None = None, _c1: float | None = None) → Callable

U. von Barth and L. Hedin., J. Phys. C: Solid State Phys. 5, 1629 (1972) 10.1088/0022-3719/5/13/012

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _r0 (Optional[float], default: 30.0) – r0 parameter

• _r1 (Optional[float], default: 75.0) – r1 parameter

• _c0 (Optional[float], default: 0.0252) – c0 parameter

• _c1 (Optional[float], default: 0.0127) – c1 parameter

jax_xc.functionals.lda_c_vwn(polarized: bool = True) → Callable

S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) 10.1139/p80-159

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_vwn_1(polarized: bool = True) → Callable

S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) 10.1139/p80-159

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_vwn_2(polarized: bool = True) → Callable

S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) 10.1139/p80-159

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_vwn_3(polarized: bool = True) → Callable

S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) 10.1139/p80-159

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_vwn_4(polarized: bool = True) → Callable

S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) 10.1139/p80-159

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_vwn_rpa(polarized: bool = True) → Callable

S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) 10.1139/p80-159

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_w20(polarized: bool = True) → Callable

Q.-X. Xie, J. Wu, and Y. Zhao., Phys. Rev. B 103, 045130 (2021) 10.1103/PhysRevB.103.045130

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_c_wigner(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

E. Wigner., Trans. Faraday Soc. 34, 678 (1938) 10.1039/TF9383400678

P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) 10.1039/FT9959104337

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.44) – a parameter

• _b (Optional[float], default: 7.8) – b parameter

jax_xc.functionals.lda_c_xalpha(polarized: bool = True, alpha: float | None = None) → Callable

J. C. Slater., Phys. Rev. 81, 385 (1951) 10.1103/PhysRev.81.385

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• alpha (Optional[float], default: 1.0) – X-alpha multiplicative parameter

jax_xc.functionals.lda_k_gds08_worker(polarized: bool = True, _A: float | None = None, _B: float | None = None, _C: float | None = None) → Callable

L. M. Ghiringhelli and L. Delle Site., Phys. Rev. B 77, 073104 (2008) 10.1103/PhysRevB.77.073104

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A (Optional[float], default: 0.86) – linear term

• _B (Optional[float], default: 0.224) – term proportional to the logarithm of the density

• _C (Optional[float], default: 0.0) – term proportional to the square of the logarithm

jax_xc.functionals.lda_k_lp(polarized: bool = True) → Callable

C. Lee and R. G. Parr., Phys. Rev. A 35, 2377 (1987) 10.1103/PhysRevA.35.2377

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_k_lp96(polarized: bool = True, _C1: float | None = None, _C2: float | None = None, _C3: float | None = None) → Callable

S. Liu and R. G. Parr., Phys. Rev. A 53, 2211–2219 (1996) 10.1103/PhysRevA.53.2211

S. Liu and R.G Parr., J. Mol. Struct.: THEOCHEM 501–502, 29 - 34 (2000) 10.1016/S0166-1280(99)00410-8

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _C1 (Optional[float], default: 0.03777) – C1 parameter

• _C2 (Optional[float], default: -0.01002) – C2 parameter

• _C3 (Optional[float], default: 0.00039) – C3 parameter

jax_xc.functionals.lda_k_tf(polarized: bool = True) → Callable

L. H. Thomas., Math. Proc. Cambridge Philos. Soc. 23, 542 (1927) 10.1017/S0305004100011683

5. Fermi., Rendiconti dell’Accademia Nazionale dei Lincei 6, 602 (1927)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_k_zlp(polarized: bool = True) → Callable

P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) 10.1016/0009-2614(94)01321-L

Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) 10.1103/PhysRevA.47.918

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_x(polarized: bool = True) → Callable

P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) 10.1017/S0305004100016108

F. Bloch., Z. Phys. 57, 545 (1929) 10.1007/BF01340281

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_x_1d_exponential(polarized: bool = True, beta: float | None = None) → Callable

N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio., Phys. Rev. A 83, 032503 (2011) 10.1103/PhysRevA.83.032503

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• beta (Optional[float], default: 1.0) – Parameter of the exponential

jax_xc.functionals.lda_x_1d_soft(polarized: bool = True, beta: float | None = None) → Callable

N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio., Phys. Rev. A 83, 032503 (2011) 10.1103/PhysRevA.83.032503

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• beta (Optional[float], default: 1.0) – Parameter of the exponential

jax_xc.functionals.lda_x_2d(polarized: bool = True) → Callable

P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) 10.1017/S0305004100016108

F. Bloch., Z. Phys. 57, 545 (1929) 10.1007/BF01340281

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_x_erf(polarized: bool = True, _omega: float | None = None) → Callable

P. M. W. Gill, R. D. Adamson, and J. A. Pople., Mol. Phys. 88, 1005-1009 (1996) 10.1080/00268979609484488

J. Toulouse, A. Savin, and H.-J. Flad., Int. J. Quantum Chem. 100, 1047–1056 (2004) 10.1002/qua.20259

Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) 10.1063/1.1688752

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.3) – screening parameter

jax_xc.functionals.lda_x_rae(polarized: bool = True, N: float | None = None) → Callable

A.I.M. Rae., Chem. Phys. Lett. 18, 574 - 577 (1973) 10.1016/0009-2614(73)80469-5

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• N (Optional[float], default: 1.0) – Number of electrons

jax_xc.functionals.lda_x_rel(polarized: bool = True) → Callable

A. K. Rajagopal., J. Phys. C: Solid State Phys. 11, L943 (1978) 10.1088/0022-3719/11/24/002

A. H. MacDonald and S. H. Vosko., J. Phys. C: Solid State Phys. 12, 2977 (1979) 10.1088/0022-3719/12/15/007

E. Engel, S. Keller, A. F. Bonetti, H. Müller, and R. M. Dreizler., Phys. Rev. A 52, 2750–2764 (1995) 10.1103/PhysRevA.52.2750

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_x_sloc(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

K. Finzel and A. I. Baranov., Int. J. Quantum Chem. 117, 40-47 (2017) 10.1002/qua.25312

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.67) – Prefactor

• _b (Optional[float], default: 0.3) – Exponent

jax_xc.functionals.lda_x_yukawa(polarized: bool = True, _omega: float | None = None) → Callable

A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) 10.1002/qua.560560417

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _omega (Optional[float], default: 0.3) – screening parameter

jax_xc.functionals.lda_xc_1d_ehwlrg_1(polarized: bool = True) → Callable

M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) 10.1103/PhysRevB.94.205134

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_xc_1d_ehwlrg_2(polarized: bool = True) → Callable

M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) 10.1103/PhysRevB.94.205134

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_xc_1d_ehwlrg_3(polarized: bool = True) → Callable

M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) 10.1103/PhysRevB.94.205134

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_xc_corrksdt(polarized: bool = True, T: float | None = None) → Callable

V. V. Karasiev, J. W. Dufty, and S. B. Trickey., Phys. Rev. Lett. 120, 076401 (2018) 10.1103/PhysRevLett.120.076401

V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey., Phys. Rev. Lett. 112, 076403 (2014) 10.1103/PhysRevLett.112.076403

Karasiev has stated that the functional would need reparameterisation for spin-polarized functionals, so it should in principle be only used for spin-unpolarized calculations; see discussion in https://gitlab.com/libxc/libxc/-/merge_requests/465.

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• T (Optional[float], default: 0.0) – Temperature

jax_xc.functionals.lda_xc_gdsmfb(polarized: bool = True, T: float | None = None) → Callable

S. Groth, T. Dornheim, T. Sjostrom, F. D. Malone, W. M. C. Foulkes, and M. Bonitz., Phys. Rev. Lett. 119, 135001 (2017) 10.1103/PhysRevLett.119.135001

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• T (Optional[float], default: 0.0) – Temperature

jax_xc.functionals.lda_xc_ksdt(polarized: bool = True, T: float | None = None) → Callable

V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey., Phys. Rev. Lett. 112, 076403 (2014) 10.1103/PhysRevLett.112.076403

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• T (Optional[float], default: 0.0) – Temperature

jax_xc.functionals.lda_xc_lp_a(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) 10.1103/PhysRevA.42.193

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.5351143334498224) – a parameter

• _b (Optional[float], default: 0.0) – b parameter

jax_xc.functionals.lda_xc_lp_b(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) 10.1103/PhysRevA.42.193

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: -0.5620375447548563) – a parameter

• _b (Optional[float], default: 0.013639646243405107) – b parameter

jax_xc.functionals.lda_xc_teter93(polarized: bool = True) → Callable

S. Goedecker, M. Teter, and J. Hutter., Phys. Rev. B 54, 1703 (1996) 10.1103/PhysRevB.54.1703

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_xc_tih(polarized: bool = True) → Callable

D. J. Tozer, V. E. Ingamells, and N. C. Handy., J. Chem. Phys. 105, 9200-9213 (1996) 10.1063/1.472753

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.lda_xc_zlp(polarized: bool = True) → Callable

Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) 10.1103/PhysRevA.47.918

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_b88(polarized: bool = True) → Callable

A. D. Becke., J. Chem. Phys. 88, 1053-1062 (1988) 10.1063/1.454274

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_b94(polarized: bool = True, _gamma: float | None = None, _css: float | None = None, _cab: float | None = None) → Callable

A. D. Becke., Int. J. Quantum Chem. 52, 625-632 (1994) 10.1002/qua.560520855

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 1.0) – gamma

• _css (Optional[float], default: 0.88) – css

• _cab (Optional[float], default: 0.63) – cab

jax_xc.functionals.mgga_c_bc95(polarized: bool = True, _css: float | None = None, _copp: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 104, 1040 (1996) 10.1063/1.470829

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _css (Optional[float], default: 0.038) – Parallel spin

• _copp (Optional[float], default: 0.0031) – Opposite spin

jax_xc.functionals.mgga_c_cc(polarized: bool = True) → Callable

T. Schmidt, E. Kraisler, A. Makmal, L. Kronik, and S. Kümmel., J. Chem. Phys. 140, 18A510 (2014) 10.1063/1.4865942

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_ccalda(polarized: bool = True, _c: float | None = None) → Callable

T. Lebeda, T. Aschebrock, and S. Kümmel., Phys. Rev. Research 4, 023061 (2022) 10.1103/PhysRevResearch.4.023061

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c (Optional[float], default: 10000.0) – c

jax_xc.functionals.mgga_c_cs(polarized: bool = True) → Callable

R. Colle and O. Salvetti., Theor. Chim. Acta 37, 329 (1975) 10.1007/BF01028401

C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) 10.1103/PhysRevB.37.785

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_dldf(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz., Phys. Rev. Lett. 103, 263201 (2009) 10.1103/PhysRevLett.103.263201

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _css0 (Optional[float], default: 1.0) – css0

• _css1 (Optional[float], default: -2.5960897) – css1

• _css2 (Optional[float], default: 2.2233793) – css2

• _css3 (Optional[float], default: 0.0) – css3

• _css4 (Optional[float], default: 0.0) – css4

• _cab0 (Optional[float], default: 1.0) – cab0

• _cab1 (Optional[float], default: 5.9515308) – cab1

• _cab2 (Optional[float], default: -11.1602877) – cab2

• _cab3 (Optional[float], default: 0.0) – cab3

• _cab4 (Optional[float], default: 0.0) – cab4

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_hltapw(polarized: bool = True, _ltafrac: float | None = None) → Callable

S. Lehtola and M. A. L. Marques., J. Chem. Theory Comput. 17, 943-948 (2021) 10.1021/acs.jctc.0c01147

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ltafrac (Optional[float], default: 0.5) – Fraction of LTA density

jax_xc.functionals.mgga_c_kcis(polarized: bool = True) → Callable

J. Rey and A. Savin., Int. J. Quantum Chem. 69, 581–590 (1998) 10.1002/(SICI)1097-461X(1998)69:4<581::AID-QUA16>3.0.CO;2-2

J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin. Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap, pages 463–477. Springer US, Boston, MA, 1999. URL: http://doi.org/10.1007/978-1-4615-4715-0_28, doi:10.1007/978-1-4615-4715-0_28. 10.1007/978-1-4615-4715-0_28

J. B. Krieger, J. Chen, and S. Kurth., AIP Conf. Proc. 577, 48-69 (2001) 10.1063/1.1390178

S. Kurth, J. P. Perdew, and P. Blaha., Int. J. Quantum Chem. 75, 889-909 (1999) 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

J. Toulouse, A. Savin, and C. Adamo., J. Chem. Phys. 117, 10465-10473 (2002) 10.1063/1.1521432

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_kcisk(polarized: bool = True) → Callable

J. Rey and A. Savin., Int. J. Quantum Chem. 69, 581–590 (1998) 10.1002/(SICI)1097-461X(1998)69:4<581::AID-QUA16>3.0.CO;2-2

J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin. Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap, pages 463–477. Springer US, Boston, MA, 1999. URL: http://doi.org/10.1007/978-1-4615-4715-0_28, doi:10.1007/978-1-4615-4715-0_28. 10.1007/978-1-4615-4715-0_28

J. B. Krieger, J. Chen, and S. Kurth., AIP Conf. Proc. 577, 48-69 (2001) 10.1063/1.1390178

S. Kurth, J. P. Perdew, and P. Blaha., Int. J. Quantum Chem. 75, 889-909 (1999) 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

J. Toulouse, A. Savin, and C. Adamo., J. Chem. Phys. 117, 10465-10473 (2002) 10.1063/1.1521432

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_m05(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) 10.1063/1.2126975

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _css0 (Optional[float], default: 1.0) – css0

• _css1 (Optional[float], default: 3.77344) – css1

• _css2 (Optional[float], default: -26.04463) – css2

• _css3 (Optional[float], default: 30.69913) – css3

• _css4 (Optional[float], default: -9.22695) – css4

• _cab0 (Optional[float], default: 1.0) – cab0

• _cab1 (Optional[float], default: 3.78569) – cab1

• _cab2 (Optional[float], default: -14.15261) – cab2

• _cab3 (Optional[float], default: -7.46589) – cab3

• _cab4 (Optional[float], default: 17.94491) – cab4

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_m05_2x(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) 10.1021/ct0502763

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _css0 (Optional[float], default: 1.0) – css0

• _css1 (Optional[float], default: -3.0543) – css1

• _css2 (Optional[float], default: 7.61854) – css2

• _css3 (Optional[float], default: 1.47665) – css3

• _css4 (Optional[float], default: -11.92365) – css4

• _cab0 (Optional[float], default: 1.0) – cab0

• _cab1 (Optional[float], default: 1.09297) – cab1

• _cab2 (Optional[float], default: -3.79171) – cab2

• _cab3 (Optional[float], default: 2.8281) – cab3

• _cab4 (Optional[float], default: -10.58909) – cab4

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_m06(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _alpha_ss: float | None = None, _alpha_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) 10.1007/s00214-007-0310-x

Mixing of the following functionals:

lda_c_pw_mod (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _alpha_ss (Optional[float], default: 0.00515088) – alpha_ss

• _alpha_ab (Optional[float], default: 0.00304966) – alpha_ab

• _css0 (Optional[float], default: 0.5094055) – css0

• _css1 (Optional[float], default: -1.491085) – css1

• _css2 (Optional[float], default: 17.23922) – css2

• _css3 (Optional[float], default: -38.59018) – css3

• _css4 (Optional[float], default: 28.45044) – css4

• _cab0 (Optional[float], default: 3.741539) – cab0

• _cab1 (Optional[float], default: 218.7098) – cab1

• _cab2 (Optional[float], default: -453.1252) – cab2

• _cab3 (Optional[float], default: 293.6479) – cab3

• _cab4 (Optional[float], default: -62.8747) – cab4

• _dss0 (Optional[float], default: 0.4905945) – dss0

• _dss1 (Optional[float], default: -0.1437348) – dss1

• _dss2 (Optional[float], default: 0.2357824) – dss2

• _dss3 (Optional[float], default: 0.001871015) – dss3

• _dss4 (Optional[float], default: -0.003788963) – dss4

• _dss5 (Optional[float], default: 0.0) – dss5

• _dab0 (Optional[float], default: -2.741539) – dab0

• _dab1 (Optional[float], default: -0.6720113) – dab1

• _dab2 (Optional[float], default: -0.07932688) – dab2

• _dab3 (Optional[float], default: 0.001918681) – dab3

• _dab4 (Optional[float], default: -0.002032902) – dab4

• _dab5 (Optional[float], default: 0.0) – dab5

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_m06_2x(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _alpha_ss: float | None = None, _alpha_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) 10.1007/s00214-007-0310-x

Mixing of the following functionals:

lda_c_pw_mod (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _alpha_ss (Optional[float], default: 0.00515088) – alpha_ss

• _alpha_ab (Optional[float], default: 0.00304966) – alpha_ab

• _css0 (Optional[float], default: 0.3097855) – css0

• _css1 (Optional[float], default: -5.528642) – css1

• _css2 (Optional[float], default: 13.4742) – css2

• _css3 (Optional[float], default: -32.13623) – css3

• _css4 (Optional[float], default: 28.46742) – css4

• _cab0 (Optional[float], default: 0.8833596) – cab0

• _cab1 (Optional[float], default: 33.57972) – cab1

• _cab2 (Optional[float], default: -70.43548) – cab2

• _cab3 (Optional[float], default: 49.78271) – cab3

• _cab4 (Optional[float], default: -18.52891) – cab4

• _dss0 (Optional[float], default: 0.6902145) – dss0

• _dss1 (Optional[float], default: 0.09847204) – dss1

• _dss2 (Optional[float], default: 0.2214797) – dss2

• _dss3 (Optional[float], default: -0.001968264) – dss3

• _dss4 (Optional[float], default: -0.006775479) – dss4

• _dss5 (Optional[float], default: 0.0) – dss5

• _dab0 (Optional[float], default: 0.1166404) – dab0

• _dab1 (Optional[float], default: -0.09120847) – dab1

• _dab2 (Optional[float], default: -0.06726189) – dab2

• _dab3 (Optional[float], default: 6.72058e-05) – dab3

• _dab4 (Optional[float], default: 0.0008448011) – dab4

• _dab5 (Optional[float], default: 0.0) – dab5

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_m06_hf(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _alpha_ss: float | None = None, _alpha_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) 10.1021/jp066479k

Mixing of the following functionals:

lda_c_pw_mod (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _alpha_ss (Optional[float], default: 0.00515088) – alpha_ss

• _alpha_ab (Optional[float], default: 0.00304966) – alpha_ab

• _css0 (Optional[float], default: 0.1023254) – css0

• _css1 (Optional[float], default: -2.453783) – css1

• _css2 (Optional[float], default: 29.1318) – css2

• _css3 (Optional[float], default: -34.94358) – css3

• _css4 (Optional[float], default: 23.15955) – css4

• _cab0 (Optional[float], default: 1.674634) – cab0

• _cab1 (Optional[float], default: 57.32017) – cab1

• _cab2 (Optional[float], default: 59.55416) – cab2

• _cab3 (Optional[float], default: -231.1007) – cab3

• _cab4 (Optional[float], default: 125.5199) – cab4

• _dss0 (Optional[float], default: 0.8976746) – dss0

• _dss1 (Optional[float], default: -0.234583) – dss1

• _dss2 (Optional[float], default: 0.2368173) – dss2

• _dss3 (Optional[float], default: -0.000991389) – dss3

• _dss4 (Optional[float], default: -0.01146165) – dss4

• _dss5 (Optional[float], default: 0.0) – dss5

• _dab0 (Optional[float], default: -0.6746338) – dab0

• _dab1 (Optional[float], default: -0.1534002) – dab1

• _dab2 (Optional[float], default: -0.09021521) – dab2

• _dab3 (Optional[float], default: -0.001292037) – dab3

• _dab4 (Optional[float], default: -0.0002352983) – dab4

• _dab5 (Optional[float], default: 0.0) – dab5

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_m06_l(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _alpha_ss: float | None = None, _alpha_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) 10.1063/1.2370993

Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) 10.1007/s00214-007-0310-x

Mixing of the following functionals:

lda_c_pw_mod (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _alpha_ss (Optional[float], default: 0.00515088) – alpha_ss

• _alpha_ab (Optional[float], default: 0.00304966) – alpha_ab

• _css0 (Optional[float], default: 0.5349466) – css0

• _css1 (Optional[float], default: 0.539662) – css1

• _css2 (Optional[float], default: -31.61217) – css2

• _css3 (Optional[float], default: 51.49592) – css3

• _css4 (Optional[float], default: -29.19613) – css4

• _cab0 (Optional[float], default: 0.6042374) – cab0

• _cab1 (Optional[float], default: 177.6783) – cab1

• _cab2 (Optional[float], default: -251.3252) – cab2

• _cab3 (Optional[float], default: 76.35173) – cab3

• _cab4 (Optional[float], default: -12.55699) – cab4

• _dss0 (Optional[float], default: 0.4650534) – dss0

• _dss1 (Optional[float], default: 0.1617589) – dss1

• _dss2 (Optional[float], default: 0.1833657) – dss2

• _dss3 (Optional[float], default: 0.00046921) – dss3

• _dss4 (Optional[float], default: -0.004990573) – dss4

• _dss5 (Optional[float], default: 0.0) – dss5

• _dab0 (Optional[float], default: 0.3957626) – dab0

• _dab1 (Optional[float], default: -0.5614546) – dab1

• _dab2 (Optional[float], default: 0.01403963) – dab2

• _dab3 (Optional[float], default: 0.0009831442) – dab3

• _dab4 (Optional[float], default: -0.003577176) – dab4

• _dab5 (Optional[float], default: 0.0) – dab5

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_m06_sx(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _alpha_ss: float | None = None, _alpha_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) 10.1073/pnas.1913699117

Mixing of the following functionals:

lda_c_pw_mod (coefficient: 6.9488469692506e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _alpha_ss (Optional[float], default: 0.00515088) – alpha_ss

• _alpha_ab (Optional[float], default: 0.00304966) – alpha_ab

• _css0 (Optional[float], default: 1.17575011057022) – css0

• _css1 (Optional[float], default: 0.658083496678423) – css1

• _css2 (Optional[float], default: -2.78913774852905) – css2

• _css3 (Optional[float], default: -1.18597601856255) – css3

• _css4 (Optional[float], default: 1.16439928209688) – css4

• _cab0 (Optional[float], default: 0.163738167314691) – cab0

• _cab1 (Optional[float], default: -0.436481171027951) – cab1

• _cab2 (Optional[float], default: -1.90232628449712) – cab2

• _cab3 (Optional[float], default: -1.42432902881841) – cab3

• _cab4 (Optional[float], default: -0.905909137360893) – cab4

• _dss0 (Optional[float], default: 0.0817322574473352) – dss0

• _dss1 (Optional[float], default: -0.0288531085759385) – dss1

• _dss2 (Optional[float], default: 0.090591773486813) – dss2

• _dss3 (Optional[float], default: 0.0) – dss3

• _dss4 (Optional[float], default: 0.0) – dss4

• _dss5 (Optional[float], default: -0.000486297499082106) – dss5

• _dab0 (Optional[float], default: 0.740594619832397) – dab0

• _dab1 (Optional[float], default: 0.0123306511345974) – dab1

• _dab2 (Optional[float], default: -0.0188253421850249) – dab2

• _dab3 (Optional[float], default: 0.0) – dab3

• _dab4 (Optional[float], default: 0.0) – dab4

• _dab5 (Optional[float], default: 0.000487276242162303) – dab5

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_m08_hx(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) 10.1021/ct800246v

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – a0

• _a1 (Optional[float], default: -0.40661387) – a1

• _a2 (Optional[float], default: -3.323253) – a2

• _a3 (Optional[float], default: 1.554098) – a3

• _a4 (Optional[float], default: 44.248033) – a4

• _a5 (Optional[float], default: -84.35193) – a5

• _a6 (Optional[float], default: -119.55581) – a6

• _a7 (Optional[float], default: 391.47081) – a7

• _a8 (Optional[float], default: 183.63851) – a8

• _a9 (Optional[float], default: -632.68223) – a9

• _a10 (Optional[float], default: -112.97403) – a10

• _a11 (Optional[float], default: 336.29312) – a11

• _b0 (Optional[float], default: 1.3812334) – b0

• _b1 (Optional[float], default: -2.4683806) – b1

• _b2 (Optional[float], default: -11.901501) – b2

• _b3 (Optional[float], default: -54.112667) – b3

• _b4 (Optional[float], default: 10.055846) – b4

• _b5 (Optional[float], default: 148.00687) – b5

• _b6 (Optional[float], default: 115.6142) – b6

• _b7 (Optional[float], default: 255.91815) – b7

• _b8 (Optional[float], default: 213.20772) – b8

• _b9 (Optional[float], default: -484.12067) – b9

• _b10 (Optional[float], default: -434.30813) – b10

• _b11 (Optional[float], default: 56.627964) – b11

jax_xc.functionals.mgga_c_m08_so(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) 10.1021/ct800246v

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – a0

• _a1 (Optional[float], default: 0.0) – a1

• _a2 (Optional[float], default: -3.9980886) – a2

• _a3 (Optional[float], default: 12.98234) – a3

• _a4 (Optional[float], default: 101.17507) – a4

• _a5 (Optional[float], default: -89.541984) – a5

• _a6 (Optional[float], default: -356.40242) – a6

• _a7 (Optional[float], default: 206.98803) – a7

• _a8 (Optional[float], default: 460.3778) – a8

• _a9 (Optional[float], default: -245.10559) – a9

• _a10 (Optional[float], default: -196.38425) – a10

• _a11 (Optional[float], default: 118.81459) – a11

• _b0 (Optional[float], default: 1.0) – b0

• _b1 (Optional[float], default: -4.4117403) – b1

• _b2 (Optional[float], default: -6.4128622) – b2

• _b3 (Optional[float], default: 47.583635) – b3

• _b4 (Optional[float], default: 186.30053) – b4

• _b5 (Optional[float], default: -128.00784) – b5

• _b6 (Optional[float], default: -553.85258) – b6

• _b7 (Optional[float], default: 138.73727) – b7

• _b8 (Optional[float], default: 416.46537) – b8

• _b9 (Optional[float], default: -266.26577) – b9

• _b10 (Optional[float], default: 56.6763) – b10

• _b11 (Optional[float], default: 316.73746) – b11

jax_xc.functionals.mgga_c_m11(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) 10.1021/jz201170d

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – a0

• _a1 (Optional[float], default: 0.0) – a1

• _a2 (Optional[float], default: -3.893325) – a2

• _a3 (Optional[float], default: -2.1688455) – a3

• _a4 (Optional[float], default: 9.34972) – a4

• _a5 (Optional[float], default: -19.84514) – a5

• _a6 (Optional[float], default: 2.3455253) – a6

• _a7 (Optional[float], default: 79.246513) – a7

• _a8 (Optional[float], default: 9.6042757) – a8

• _a9 (Optional[float], default: -67.856719) – a9

• _a10 (Optional[float], default: -9.1841067) – a10

• _a11 (Optional[float], default: 0.0) – a11

• _b0 (Optional[float], default: 0.72239798) – b0

• _b1 (Optional[float], default: 0.43730564) – b1

• _b2 (Optional[float], default: -16.088809) – b2

• _b3 (Optional[float], default: -65.542437) – b3

• _b4 (Optional[float], default: 32.05723) – b4

• _b5 (Optional[float], default: 186.17888) – b5

• _b6 (Optional[float], default: 20.483468) – b6

• _b7 (Optional[float], default: -70.853739) – b7

• _b8 (Optional[float], default: 44.483915) – b8

• _b9 (Optional[float], default: -94.484747) – b9

• _b10 (Optional[float], default: -114.59868) – b10

• _b11 (Optional[float], default: 0.0) – b11

jax_xc.functionals.mgga_c_m11_l(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 3, 117 (2012) 10.1021/jz201525m

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – a0

• _a1 (Optional[float], default: 0.0) – a1

• _a2 (Optional[float], default: 2.75088) – a2

• _a3 (Optional[float], default: -15.62287) – a3

• _a4 (Optional[float], default: 9.363381) – a4

• _a5 (Optional[float], default: 21.41024) – a5

• _a6 (Optional[float], default: -14.24975) – a6

• _a7 (Optional[float], default: -11.34712) – a7

• _a8 (Optional[float], default: 10.22365) – a8

• _a9 (Optional[float], default: 0.0) – a9

• _a10 (Optional[float], default: 0.0) – a10

• _a11 (Optional[float], default: 0.0) – a11

• _b0 (Optional[float], default: 1.0) – b0

• _b1 (Optional[float], default: -9.08206) – b1

• _b2 (Optional[float], default: 6.134682) – b2

• _b3 (Optional[float], default: -13.33216) – b3

• _b4 (Optional[float], default: -14.64115) – b4

• _b5 (Optional[float], default: 17.13143) – b5

• _b6 (Optional[float], default: 2.480738) – b6

• _b7 (Optional[float], default: -10.07036) – b7

• _b8 (Optional[float], default: -0.1117521) – b8

• _b9 (Optional[float], default: 0.0) – b9

• _b10 (Optional[float], default: 0.0) – b10

• _b11 (Optional[float], default: 0.0) – b11

jax_xc.functionals.mgga_c_mn12_l(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) 10.1039/C2CP42025B

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.884461) – a0

• _a1 (Optional[float], default: -0.2202279) – a1

• _a2 (Optional[float], default: 5.701372) – a2

• _a3 (Optional[float], default: -2.562378) – a3

• _a4 (Optional[float], default: -0.9646827) – a4

• _a5 (Optional[float], default: 0.1982183) – a5

• _a6 (Optional[float], default: 10.19976) – a6

• _a7 (Optional[float], default: 0.9789352) – a7

• _a8 (Optional[float], default: -1.512722) – a8

• _a9 (Optional[float], default: 0.0) – a9

• _a10 (Optional[float], default: 0.0) – a10

• _a11 (Optional[float], default: 0.0) – a11

• _b0 (Optional[float], default: 0.5323948) – b0

• _b1 (Optional[float], default: -5.831909) – b1

• _b2 (Optional[float], default: 3.882386) – b2

• _b3 (Optional[float], default: 5.878488) – b3

• _b4 (Optional[float], default: 14.93228) – b4

• _b5 (Optional[float], default: -13.74636) – b5

• _b6 (Optional[float], default: -8.492327) – b6

• _b7 (Optional[float], default: -2.486548) – b7

• _b8 (Optional[float], default: -18.22346) – b8

• _b9 (Optional[float], default: 0.0) – b9

• _b10 (Optional[float], default: 0.0) – b10

• _b11 (Optional[float], default: 0.0) – b11

jax_xc.functionals.mgga_c_mn12_sx(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) 10.1039/C2CP42576A

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.7171161) – a0

• _a1 (Optional[float], default: -2.380914) – a1

• _a2 (Optional[float], default: 5.793565) – a2

• _a3 (Optional[float], default: -1.243624) – a3

• _a4 (Optional[float], default: 13.6492) – a4

• _a5 (Optional[float], default: -21.10812) – a5

• _a6 (Optional[float], default: -15.98767) – a6

• _a7 (Optional[float], default: 14.29208) – a7

• _a8 (Optional[float], default: 6.149191) – a8

• _a9 (Optional[float], default: 0.0) – a9

• _a10 (Optional[float], default: 0.0) – a10

• _a11 (Optional[float], default: 0.0) – a11

• _b0 (Optional[float], default: 0.4663699) – b0

• _b1 (Optional[float], default: -9.110685) – b1

• _b2 (Optional[float], default: 8.705051) – b2

• _b3 (Optional[float], default: -1.813949) – b3

• _b4 (Optional[float], default: -0.4147211) – b4

• _b5 (Optional[float], default: -10.21527) – b5

• _b6 (Optional[float], default: 0.824027) – b6

• _b7 (Optional[float], default: 4.993815) – b7

• _b8 (Optional[float], default: -25.6393) – b8

• _b9 (Optional[float], default: 0.0) – b9

• _b10 (Optional[float], default: 0.0) – b10

• _b11 (Optional[float], default: 0.0) – b11

jax_xc.functionals.mgga_c_mn15(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) 10.1039/C6SC00705H

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.093250748) – a0

• _a1 (Optional[float], default: -0.269735037) – a1

• _a2 (Optional[float], default: 6.368997613) – a2

• _a3 (Optional[float], default: -0.245337101) – a3

• _a4 (Optional[float], default: -1.587103441) – a4

• _a5 (Optional[float], default: 0.124698862) – a5

• _a6 (Optional[float], default: 1.605819855) – a6

• _a7 (Optional[float], default: 0.466206031) – a7

• _a8 (Optional[float], default: 3.484978654) – a8

• _a9 (Optional[float], default: 0.0) – a9

• _a10 (Optional[float], default: 0.0) – a10

• _a11 (Optional[float], default: 0.0) – a11

• _b0 (Optional[float], default: 1.427424993) – b0

• _b1 (Optional[float], default: -3.57883682) – b1

• _b2 (Optional[float], default: 7.398727547) – b2

• _b3 (Optional[float], default: 3.927810559) – b3

• _b4 (Optional[float], default: 2.789804639) – b4

• _b5 (Optional[float], default: 4.988320462) – b5

• _b6 (Optional[float], default: 3.079464318) – b6

• _b7 (Optional[float], default: 3.521636859) – b7

• _b8 (Optional[float], default: 4.769671992) – b8

• _b9 (Optional[float], default: 0.0) – b9

• _b10 (Optional[float], default: 0.0) – b10

• _b11 (Optional[float], default: 0.0) – b11

jax_xc.functionals.mgga_c_mn15_l(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) 10.1021/acs.jctc.5b01082

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.952058087) – a0

• _a1 (Optional[float], default: -0.756954364) – a1

• _a2 (Optional[float], default: 5.677396094) – a2

• _a3 (Optional[float], default: -5.017104782) – a3

• _a4 (Optional[float], default: -5.10654071) – a4

• _a5 (Optional[float], default: -4.812053335) – a5

• _a6 (Optional[float], default: 3.397640087) – a6

• _a7 (Optional[float], default: 1.980041517) – a7

• _a8 (Optional[float], default: 10.1231046) – a8

• _a9 (Optional[float], default: 0.0) – a9

• _a10 (Optional[float], default: 0.0) – a10

• _a11 (Optional[float], default: 0.0) – a11

• _b0 (Optional[float], default: 0.819504932) – b0

• _b1 (Optional[float], default: -7.689358913) – b1

• _b2 (Optional[float], default: -0.70532663) – b2

• _b3 (Optional[float], default: -0.600096421) – b3

• _b4 (Optional[float], default: 11.03332527) – b4

• _b5 (Optional[float], default: 5.861969337) – b5

• _b6 (Optional[float], default: 8.913865465) – b6

• _b7 (Optional[float], default: 5.74529876) – b7

• _b8 (Optional[float], default: 4.254880837) – b8

• _b9 (Optional[float], default: 0.0) – b9

• _b10 (Optional[float], default: 0.0) – b10

• _b11 (Optional[float], default: 0.0) – b11

jax_xc.functionals.mgga_c_pkzb(polarized: bool = True) → Callable

J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) 10.1103/PhysRevLett.82.2544

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_r2scan(polarized: bool = True, _eta: float | None = None) → Callable

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) 10.1021/acs.jpclett.0c02405

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) 10.1021/acs.jpclett.0c03077

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _eta (Optional[float], default: 0.001) – Regularization parameter

jax_xc.functionals.mgga_c_r2scan01(polarized: bool = True, _eta: float | None = None) → Callable

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) 10.1021/acs.jpclett.0c02405

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) 10.1021/acs.jpclett.0c03077

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _eta (Optional[float], default: 0.01) – Regularization parameter

jax_xc.functionals.mgga_c_r2scanl(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) 10.1103/PhysRevB.102.121109

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) 10.1021/acs.jpclett.0c02405

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) 10.1021/acs.jpclett.0c03077

Mixing of the following functionals:

mgga_c_r2scan (coefficient: 6.94884696924903e-310) mgga_k_pc07_opt (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.78472) – pc07 a

• _b (Optional[float], default: 0.258304) – pc07 b

jax_xc.functionals.mgga_c_revm06(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _alpha_ss: float | None = None, _alpha_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 115, 10257–10262 (2018) 10.1073/pnas.1810421115

Mixing of the following functionals:

lda_c_pw_mod (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _alpha_ss (Optional[float], default: 0.00515088) – alpha_ss

• _alpha_ab (Optional[float], default: 0.00304966) – alpha_ab

• _css0 (Optional[float], default: 0.9017224575) – css0

• _css1 (Optional[float], default: 0.2079991827) – css1

• _css2 (Optional[float], default: -1.823747562) – css2

• _css3 (Optional[float], default: -1.384430429) – css3

• _css4 (Optional[float], default: -0.4423253381) – css4

• _cab0 (Optional[float], default: 1.222401598) – cab0

• _cab1 (Optional[float], default: 0.6613907336) – cab1

• _cab2 (Optional[float], default: -1.884581043) – cab2

• _cab3 (Optional[float], default: -2.780360568) – cab3

• _cab4 (Optional[float], default: -3.068579344) – cab4

• _dss0 (Optional[float], default: -0.14670959) – dss0

• _dss1 (Optional[float], default: -0.0001832187007) – dss1

• _dss2 (Optional[float], default: 0.0848437243) – dss2

• _dss3 (Optional[float], default: 0.0) – dss3

• _dss4 (Optional[float], default: 0.0) – dss4

• _dss5 (Optional[float], default: 0.0002280677172) – dss5

• _dab0 (Optional[float], default: -0.339066672) – dab0

• _dab1 (Optional[float], default: 0.003790156384) – dab1

• _dab2 (Optional[float], default: -0.02762485975) – dab2

• _dab3 (Optional[float], default: 0.0) – dab3

• _dab4 (Optional[float], default: 0.0) – dab4

• _dab5 (Optional[float], default: 0.0004076285162) – dab5

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_revm06_l(polarized: bool = True, _gamma_ss: float | None = None, _gamma_ab: float | None = None, _alpha_ss: float | None = None, _alpha_ab: float | None = None, _css0: float | None = None, _css1: float | None = None, _css2: float | None = None, _css3: float | None = None, _css4: float | None = None, _cab0: float | None = None, _cab1: float | None = None, _cab2: float | None = None, _cab3: float | None = None, _cab4: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None, _Fermi_D_cnst: float | None = None) → Callable

Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) 10.1073/pnas.1705670114

Mixing of the following functionals:

lda_c_pw_mod (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma_ss (Optional[float], default: 0.06) – gamma_ss

• _gamma_ab (Optional[float], default: 0.0031) – gamma_ab

• _alpha_ss (Optional[float], default: 0.00515088) – alpha_ss

• _alpha_ab (Optional[float], default: 0.00304966) – alpha_ab

• _css0 (Optional[float], default: 1.227659748) – css0

• _css1 (Optional[float], default: 0.855201283) – css1

• _css2 (Optional[float], default: -3.113346677) – css2

• _css3 (Optional[float], default: -2.239678026) – css3

• _css4 (Optional[float], default: 0.354638962) – css4

• _cab0 (Optional[float], default: 0.344360696) – cab0

• _cab1 (Optional[float], default: -0.557080242) – cab1

• _cab2 (Optional[float], default: -2.009821162) – cab2

• _cab3 (Optional[float], default: -1.857641887) – cab3

• _cab4 (Optional[float], default: -1.076639864) – cab4

• _dss0 (Optional[float], default: -0.538821292) – dss0

• _dss1 (Optional[float], default: -0.02829603) – dss1

• _dss2 (Optional[float], default: 0.023889696) – dss2

• _dss3 (Optional[float], default: 0.0) – dss3

• _dss4 (Optional[float], default: 0.0) – dss4

• _dss5 (Optional[float], default: -0.002437902) – dss5

• _dab0 (Optional[float], default: 0.4007146) – dab0

• _dab1 (Optional[float], default: 0.015796569) – dab1

• _dab2 (Optional[float], default: -0.032680984) – dab2

• _dab3 (Optional[float], default: 0.0) – dab3

• _dab4 (Optional[float], default: 0.0) – dab4

• _dab5 (Optional[float], default: 0.001260132) – dab5

• _Fermi_D_cnst (Optional[float], default: 1e-10) – Constant for the correction term similar to 10.1063/1.2800011

jax_xc.functionals.mgga_c_revm11(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None) → Callable

P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar., J. Phys. Chem. A 123, 2966-2990 (2019) 10.1021/acs.jpca.8b11499

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.0) – a0

• _a1 (Optional[float], default: 0.0) – a1

• _a2 (Optional[float], default: -0.7860212983) – a2

• _a3 (Optional[float], default: -5.1132585425) – a3

• _a4 (Optional[float], default: -4.0716488878) – a4

• _a5 (Optional[float], default: 1.5806421214) – a5

• _a6 (Optional[float], default: 8.4135687567) – a6

• _a7 (Optional[float], default: 0.0) – a7

• _a8 (Optional[float], default: 0.0) – a8

• _a9 (Optional[float], default: 0.0) – a9

• _a10 (Optional[float], default: 0.0) – a10

• _a11 (Optional[float], default: 0.0) – a11

• _b0 (Optional[float], default: 0.9732839024) – b0

• _b1 (Optional[float], default: -2.1674450396) – b1

• _b2 (Optional[float], default: -9.3318324572) – b2

• _b3 (Optional[float], default: -12.9399606617) – b3

• _b4 (Optional[float], default: -2.212932066) – b4

• _b5 (Optional[float], default: -2.95085491) – b5

• _b6 (Optional[float], default: -1.506631936) – b6

• _b7 (Optional[float], default: 0.0) – b7

• _b8 (Optional[float], default: 0.0) – b8

• _b9 (Optional[float], default: 0.0) – b9

• _b10 (Optional[float], default: 0.0) – b10

• _b11 (Optional[float], default: 0.0) – b11

jax_xc.functionals.mgga_c_revscan(polarized: bool = True) → Callable

P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) 10.1021/acs.jctc.8b00072

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_revscan_vv10(polarized: bool = True) → Callable

P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) 10.1021/acs.jctc.8b00072

Mixing of the following functionals:

mgga_c_revscan (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_revtm(polarized: bool = True, _d: float | None = None, _C0_c0: float | None = None, _C0_c1: float | None = None, _C0_c2: float | None = None, _C0_c3: float | None = None) → Callable

S. Jana, K. Sharma, and P. Samal., J. Phys. Chem. A 123, 6356-6369 (2019) 10.1021/acs.jpca.9b02921

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _d (Optional[float], default: 2.8) – d

• _C0_c0 (Optional[float], default: 0.0) – C0_c0

• _C0_c1 (Optional[float], default: 0.1) – C0_c1

• _C0_c2 (Optional[float], default: 0.32) – C0_c2

• _C0_c3 (Optional[float], default: 0.0) – C0_c3

jax_xc.functionals.mgga_c_revtpss(polarized: bool = True, _d: float | None = None, _C0_c0: float | None = None, _C0_c1: float | None = None, _C0_c2: float | None = None, _C0_c3: float | None = None) → Callable

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) 10.1103/PhysRevLett.103.026403

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 106, 179902 (2011) 10.1103/PhysRevLett.106.179902

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _d (Optional[float], default: 2.8) – d

• _C0_c0 (Optional[float], default: 0.59) – C0_c0

• _C0_c1 (Optional[float], default: 0.9269) – C0_c1

• _C0_c2 (Optional[float], default: 0.6225) – C0_c2

• _C0_c3 (Optional[float], default: 2.154) – C0_c3

jax_xc.functionals.mgga_c_rmggac(polarized: bool = True) → Callable

S. Jana, S. K. Behera, S. Śmiga, L. A. Constantin, and P. Samal., New J. Phys. 23, 063007 (2021) 10.1088/1367-2630/abfd4d

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_rppscan(polarized: bool = True, _eta: float | None = None) → Callable

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) 10.1063/5.0073623

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _eta (Optional[float], default: 0.001) – Regularization parameter

jax_xc.functionals.mgga_c_rregtm(polarized: bool = True) → Callable

S. Jana, S. K. Behera, S. Śmiga, L. A. Constantin, and P. Samal., J. Chem. Phys. 155, 024103 (2021) 10.1063/5.0051331

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_rscan(polarized: bool = True) → Callable

A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) 10.1063/1.5094646

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_scan(polarized: bool = True) → Callable

J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) 10.1103/PhysRevLett.115.036402

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_scan_rvv10(polarized: bool = True) → Callable

H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun., Phys. Rev. X 6, 041005 (2016) 10.1103/PhysRevX.6.041005

Mixing of the following functionals:

mgga_c_scan (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_scan_vv10(polarized: bool = True) → Callable

J. G. Brandenburg, J. E. Bates, J. Sun, and J. P. Perdew., Phys. Rev. B 94, 115144 (2016) 10.1103/PhysRevB.94.115144

Mixing of the following functionals:

mgga_c_scan (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_scanl(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) 10.1103/PhysRevA.96.052512

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) 10.1103/PhysRevB.98.115161

J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) 10.1103/PhysRevLett.115.036402

Mixing of the following functionals:

mgga_c_scan (coefficient: 6.94884696924903e-310) mgga_k_pc07_opt (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.78472) – pc07 a

• _b (Optional[float], default: 0.258304) – pc07 b

jax_xc.functionals.mgga_c_scanl_rvv10(polarized: bool = True) → Callable

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) 10.1103/PhysRevA.96.052512

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) 10.1103/PhysRevB.98.115161

H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun., Phys. Rev. X 6, 041005 (2016) 10.1103/PhysRevX.6.041005

Mixing of the following functionals:

mgga_c_scanl (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_scanl_vv10(polarized: bool = True) → Callable

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) 10.1103/PhysRevA.96.052512

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) 10.1103/PhysRevB.98.115161

J. G. Brandenburg, J. E. Bates, J. Sun, and J. P. Perdew., Phys. Rev. B 94, 115144 (2016) 10.1103/PhysRevB.94.115144

Mixing of the following functionals:

mgga_c_scanl (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_tm(polarized: bool = True, _beta: float | None = None, _d: float | None = None, _C0_c0: float | None = None, _C0_c1: float | None = None, _C0_c2: float | None = None, _C0_c3: float | None = None) → Callable

J. Tao and Y. Mo., Phys. Rev. Lett. 117, 073001 (2016) 10.1103/PhysRevLett.117.073001

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.06672455060314922) – beta

• _d (Optional[float], default: 2.8) – d

• _C0_c0 (Optional[float], default: 0.0) – C0_c0

• _C0_c1 (Optional[float], default: 0.1) – C0_c1

• _C0_c2 (Optional[float], default: 0.32) – C0_c2

• _C0_c3 (Optional[float], default: 0.0) – C0_c3

jax_xc.functionals.mgga_c_tpss(polarized: bool = True, _beta: float | None = None, _d: float | None = None, _C0_c0: float | None = None, _C0_c1: float | None = None, _C0_c2: float | None = None, _C0_c3: float | None = None) → Callable

J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) 10.1103/PhysRevLett.91.146401

J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) 10.1063/1.1665298

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.06672455060314922) – beta

• _d (Optional[float], default: 2.8) – d

• _C0_c0 (Optional[float], default: 0.53) – C0_c0

• _C0_c1 (Optional[float], default: 0.87) – C0_c1

• _C0_c2 (Optional[float], default: 0.5) – C0_c2

• _C0_c3 (Optional[float], default: 2.26) – C0_c3

jax_xc.functionals.mgga_c_tpss_gaussian(polarized: bool = True, _beta: float | None = None, _d: float | None = None, _C0_c0: float | None = None, _C0_c1: float | None = None, _C0_c2: float | None = None, _C0_c3: float | None = None) → Callable

J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) 10.1103/PhysRevLett.91.146401

J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) 10.1063/1.1665298

Defined through Gaussian implementation.

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0667263212) – beta

• _d (Optional[float], default: 2.8) – d

• _C0_c0 (Optional[float], default: 0.53) – C0_c0

• _C0_c1 (Optional[float], default: 0.87) – C0_c1

• _C0_c2 (Optional[float], default: 0.5) – C0_c2

• _C0_c3 (Optional[float], default: 2.26) – C0_c3

jax_xc.functionals.mgga_c_tpssloc(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 86, 035130 (2012) 10.1103/PhysRevB.86.035130

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_c_vsxc(polarized: bool = True, _alpha_ss: float | None = None, _alpha_os: float | None = None, _dss0: float | None = None, _dss1: float | None = None, _dss2: float | None = None, _dss3: float | None = None, _dss4: float | None = None, _dss5: float | None = None, _dab0: float | None = None, _dab1: float | None = None, _dab2: float | None = None, _dab3: float | None = None, _dab4: float | None = None, _dab5: float | None = None) → Callable

T. V. Voorhis and G. E. Scuseria., J. Chem. Phys. 109, 400 (1998) 10.1063/1.476577

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _alpha_ss (Optional[float], default: 0.00515088) – same-spin alpha

• _alpha_os (Optional[float], default: 0.00304966) – opposite-spin alpha

• _dss0 (Optional[float], default: 0.3270912) – same-spin a parameter

• _dss1 (Optional[float], default: -0.03228915) – same-spin b parameter

• _dss2 (Optional[float], default: -0.02942406) – same-spin c parameter

• _dss3 (Optional[float], default: 0.002134222) – same-spin d parameter

• _dss4 (Optional[float], default: -0.005451559) – same-spin e parameter

• _dss5 (Optional[float], default: 0.01577575) – same-spin f parameter

• _dab0 (Optional[float], default: 0.703501) – opposite-spin a parameter

• _dab1 (Optional[float], default: 0.007694574) – opposite-spin b parameter

• _dab2 (Optional[float], default: 0.05152765) – opposite-spin c parameter

• _dab3 (Optional[float], default: 3.394308e-05) – opposite-spin d parameter

• _dab4 (Optional[float], default: -0.00126942) – opposite-spin e parameter

• _dab5 (Optional[float], default: 0.001296118) – opposite-spin f parameter

jax_xc.functionals.mgga_k_csk1(polarized: bool = True, _a: float | None = None) → Callable

A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) 10.1063/1.4942016

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.0) – exponent used in the interpolation

jax_xc.functionals.mgga_k_csk4(polarized: bool = True, _a: float | None = None) → Callable

A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) 10.1063/1.4942016

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 4.0) – exponent used in the interpolation

jax_xc.functionals.mgga_k_csk_loc1(polarized: bool = True, _a: float | None = None, _cp: float | None = None, _cq: float | None = None) → Callable

A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) 10.1063/1.4942016

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.0) – exponent used in the interpolation

• _cp (Optional[float], default: -0.275) – coefficient of the p term

• _cq (Optional[float], default: 2.895) – coefficient of the q term

jax_xc.functionals.mgga_k_csk_loc4(polarized: bool = True, _a: float | None = None, _cp: float | None = None, _cq: float | None = None) → Callable

A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) 10.1063/1.4942016

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 4.0) – exponent used in the interpolation

• _cp (Optional[float], default: -0.275) – coefficient of the p term

• _cq (Optional[float], default: 2.895) – coefficient of the q term

jax_xc.functionals.mgga_k_gea2(polarized: bool = True) → Callable

1. 19. Kompaneets and E. S. Pavlovskii., Zh. Eksp. Teor. Fiz. 31, 427 (1956)

4. 1. Kirznits., Zh. Eksp. Teor. Fiz. 32, 115 (1957)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_k_gea4(polarized: bool = True) → Callable

C. H. Hodges., Can. J. Phys. 51, 1428-1437 (1973) 10.1139/p73-189

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_k_l04(polarized: bool = True, _kappa: float | None = None) → Callable

S. Laricchia, L. A. Constantin, E. Fabiano, and F. Della Sala., J. Chem. Theory Comput. 10, 164-179 (2014) 10.1021/ct400836s

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.402) – kappa parameter

jax_xc.functionals.mgga_k_l06(polarized: bool = True, _kappa: float | None = None) → Callable

S. Laricchia, L. A. Constantin, E. Fabiano, and F. Della Sala., J. Chem. Theory Comput. 10, 164-179 (2014) 10.1021/ct400836s

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.623) – kappa parameter

jax_xc.functionals.mgga_k_pc07(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

J. P. Perdew and L. A. Constantin., Phys. Rev. B 75, 155109 (2007) 10.1103/PhysRevB.75.155109

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.5389) – a

• _b (Optional[float], default: 3.0) – b

jax_xc.functionals.mgga_k_pc07_opt(polarized: bool = True, _a: float | None = None, _b: float | None = None) → Callable

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) 10.1103/PhysRevA.96.052512

J. P. Perdew and L. A. Constantin., Phys. Rev. B 75, 155109 (2007) 10.1103/PhysRevB.75.155109

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 1.78472) – a

• _b (Optional[float], default: 0.258304) – b

jax_xc.functionals.mgga_k_pgsl025(polarized: bool = True, _mu: float | None = None, _beta: float | None = None) → Callable

L. A. Constantin, E. Fabiano, and F. Della Sala., J. Phys. Chem. Lett. 9, 4385-4390 (2018) 10.1021/acs.jpclett.8b01926

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _mu (Optional[float], default: 1.4814814814814814) – Prefactor in exponent

• _beta (Optional[float], default: 0.25) – Coefficient of Laplacian term

jax_xc.functionals.mgga_k_rda(polarized: bool = True, _A0: float | None = None, _A1: float | None = None, _A2: float | None = None, _A3: float | None = None, _beta1: float | None = None, _beta2: float | None = None, _beta3: float | None = None, _a: float | None = None, _b: float | None = None, _c: float | None = None) → Callable

V. V. Karasiev, R. S. Jones, S. B. Trickey, and F. E. Harris., Phys. Rev. B 80, 245120 (2009) 10.1103/PhysRevB.80.245120

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _A0 (Optional[float], default: 0.50616) – A0

• _A1 (Optional[float], default: 3.04121) – A1

• _A2 (Optional[float], default: -0.34567) – A2

• _A3 (Optional[float], default: -1.89738) – A3

• _beta1 (Optional[float], default: 1.29691) – beta1

• _beta2 (Optional[float], default: 0.56184) – beta2

• _beta3 (Optional[float], default: 0.21944) – beta3

• _a (Optional[float], default: 46.47662) – a

• _b (Optional[float], default: 18.80658) – b

• _c (Optional[float], default: -0.90346) – c

jax_xc.functionals.mgga_x_2d_js17(polarized: bool = True) → Callable

S. Jana and P. Samal., J. Phys. Chem. A 121, 4804-4811 (2017) 10.1021/acs.jpca.7b03686

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_2d_prhg07(polarized: bool = True) → Callable

S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross., Phys. Rev. B 76, 235314 (2007) 10.1103/PhysRevB.76.235314

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_2d_prhg07_prp10(polarized: bool = True) → Callable

S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross., Phys. Rev. B 76, 235314 (2007) 10.1103/PhysRevB.76.235314

S. Pittalis, E. Räsänen, and C. R. Proetto., Phys. Rev. B 81, 115108 (2010) 10.1103/PhysRevB.81.115108

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_b00(polarized: bool = True, _gamma: float | None = None, _at: float | None = None) → Callable

A. D. Becke., J. Chem. Phys. 112, 4020-4026 (2000) 10.1063/1.480951

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 1.0) – gamma

• _at (Optional[float], default: 0.928) – at

jax_xc.functionals.mgga_x_bj06(polarized: bool = True, c: float | None = None, _alpha: float | None = None) → Callable

A. D. Becke and E. R. Johnson., J. Chem. Phys. 124, 221101 (2006) 10.1063/1.2213970

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• c (Optional[float], default: 1.0) – This parameter involves an average over the unit cell and must be calculated by the calling program.

• _alpha (Optional[float], default: 0.0) – alpha = 0 for BJ06 and 1 for RPP

jax_xc.functionals.mgga_x_bloc(polarized: bool = True, _b: float | None = None, _c: float | None = None, _e: float | None = None, _kappa: float | None = None, _mu: float | None = None, _BLOC_a: float | None = None, _BLOC_b: float | None = None) → Callable

L. A. Constantin, E. Fabiano, and F. Della Sala., J. Chem. Theory Comput. 9, 2256 (2013) 10.1021/ct400148r

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _b (Optional[float], default: 0.4) – b

• _c (Optional[float], default: 1.59096) – c

• _e (Optional[float], default: 1.537) – e

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.21951) – Coefficient of the 2nd order expansion

• _BLOC_a (Optional[float], default: 4.0) – BLOC_a

• _BLOC_b (Optional[float], default: -3.3) – BLOC_b

jax_xc.functionals.mgga_x_br89(polarized: bool = True, _gamma: float | None = None, _at: float | None = None) → Callable

A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) 10.1103/PhysRevA.39.3761

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 0.8) – gamma

• _at (Optional[float], default: 0.0) – at

jax_xc.functionals.mgga_x_br89_1(polarized: bool = True, _gamma: float | None = None, _at: float | None = None) → Callable

A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) 10.1103/PhysRevA.39.3761

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 1.0) – gamma

• _at (Optional[float], default: 0.0) – at

jax_xc.functionals.mgga_x_br89_explicit(polarized: bool = True, _gamma: float | None = None) → Callable

A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) 10.1103/PhysRevA.39.3761

E. Proynov, Z. Gan, and J. Kong., Chem. Phys. Lett. 455, 103 - 109 (2008) 10.1016/j.cplett.2008.02.039

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 0.8) – gamma

jax_xc.functionals.mgga_x_br89_explicit_1(polarized: bool = True, _gamma: float | None = None) → Callable

A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) 10.1103/PhysRevA.39.3761

E. Proynov, Z. Gan, and J. Kong., Chem. Phys. Lett. 455, 103 - 109 (2008) 10.1016/j.cplett.2008.02.039

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 1.0) – gamma

jax_xc.functionals.mgga_x_edmgga(polarized: bool = True) → Callable

J. Tao., J. Chem. Phys. 115, 3519-3530 (2001) 10.1063/1.1388047

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_ft98(polarized: bool = True, _a: float | None = None, _b: float | None = None, _a1: float | None = None, _a2: float | None = None, _b1: float | None = None, _b2: float | None = None) → Callable

M. Filatov and W. Thiel., Phys. Rev. A 57, 189–199 (1998) 10.1103/PhysRevA.57.189

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.00528014) – a

• _b (Optional[float], default: 3.904539e-05) – b

• _a1 (Optional[float], default: 2.816049) – a1

• _a2 (Optional[float], default: 0.879058) – a2

• _b1 (Optional[float], default: 0.398773) – b1

• _b2 (Optional[float], default: 66.364138) – b2

jax_xc.functionals.mgga_x_gdme_0(polarized: bool = True, _a: float | None = None, _AA: float | None = None, _BB: float | None = None) → Callable

R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) 10.1080/00268979600100561

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.0) – center of the s expansion of density-matrix

• _AA (Optional[float], default: 7.0685834705770345) – parameter of the first (LDA) term

• _BB (Optional[float], default: 9.16297857297023) – parameter of the correction term

jax_xc.functionals.mgga_x_gdme_kos(polarized: bool = True, _a: float | None = None, _AA: float | None = None, _BB: float | None = None) → Callable

R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) 10.1080/00268979600100561

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.00638) – center of the s expansion of density-matrix

• _AA (Optional[float], default: 7.0685834705770345) – parameter of the first (LDA) term

• _BB (Optional[float], default: 9.16297857297023) – parameter of the correction term

jax_xc.functionals.mgga_x_gdme_nv(polarized: bool = True, _a: float | None = None, _AA: float | None = None, _BB: float | None = None) → Callable

J. W. Negele and D. Vautherin., Phys. Rev. C 5, 1472–1493 (1972) 10.1103/PhysRevC.5.1472

R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) 10.1080/00268979600100561

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.5) – center of the s expansion of density-matrix

• _AA (Optional[float], default: 7.0685834705770345) – parameter of the first (LDA) term

• _BB (Optional[float], default: 9.16297857297023) – parameter of the correction term

jax_xc.functionals.mgga_x_gdme_vt(polarized: bool = True, _a: float | None = None, _AA: float | None = None, _BB: float | None = None) → Callable

R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) 10.1080/00268979600100561

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a (Optional[float], default: 0.0) – center of the s expansion of density-matrix

• _AA (Optional[float], default: 7.31275) – parameter of the first (LDA) term

• _BB (Optional[float], default: 5.43182) – parameter of the correction term

jax_xc.functionals.mgga_x_gvt4(polarized: bool = True) → Callable

T. V. Voorhis and G. E. Scuseria., J. Chem. Phys. 109, 400 (1998) 10.1063/1.476577

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_gx(polarized: bool = True, _c0: float | None = None, _c1: float | None = None, _alphainf: float | None = None) → Callable

P.-F. Loos., J. Chem. Phys. 146, 114108 (2017) 10.1063/1.4978409

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c0 (Optional[float], default: 0.827411) – c0

• _c1 (Optional[float], default: -0.64356) – c1

• _alphainf (Optional[float], default: 0.852) – alphainf

jax_xc.functionals.mgga_x_hlta(polarized: bool = True, _ltafrac: float | None = None) → Callable

S. Lehtola and M. A. L. Marques., J. Chem. Theory Comput. 17, 943-948 (2021) 10.1021/acs.jctc.0c01147

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ltafrac (Optional[float], default: 0.5) – Fraction of LTA density

jax_xc.functionals.mgga_x_jk(polarized: bool = True, _beta: float | None = None, _gamma: float | None = None) → Callable

P. Jemmer and P. J. Knowles., Phys. Rev. A 51, 3571–3575 (1995) 10.1103/PhysRevA.51.3571

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _beta (Optional[float], default: 0.0586) – beta/X_FACTOR_C is the coefficient of the gradient expansion

• _gamma (Optional[float], default: 6.0) – gamma should be 6 to get the right asymptotics of Ex

jax_xc.functionals.mgga_x_lta(polarized: bool = True, _ltafrac: float | None = None) → Callable

M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 111, 911 (1999) 10.1063/1.479374

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ltafrac (Optional[float], default: 1.0) – Fraction of LTA density

jax_xc.functionals.mgga_x_m06_l(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _d0: float | None = None, _d1: float | None = None, _d2: float | None = None, _d3: float | None = None, _d4: float | None = None, _d5: float | None = None) → Callable

Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) 10.1063/1.2370993

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.3987756) – _a0 parameter

• _a1 (Optional[float], default: 0.2548219) – _a1 parameter

• _a2 (Optional[float], default: 0.3923994) – _a2 parameter

• _a3 (Optional[float], default: -2.103655) – _a3 parameter

• _a4 (Optional[float], default: -6.302147) – _a4 parameter

• _a5 (Optional[float], default: 10.97615) – _a5 parameter

• _a6 (Optional[float], default: 30.97273) – _a6 parameter

• _a7 (Optional[float], default: -23.18489) – _a7 parameter

• _a8 (Optional[float], default: -56.7348) – _a8 parameter

• _a9 (Optional[float], default: 21.60364) – _a9 parameter

• _a10 (Optional[float], default: 34.21814) – _a10 parameter

• _a11 (Optional[float], default: -9.049762) – _a11 parameter

• _d0 (Optional[float], default: 0.6012244) – _d0 parameter

• _d1 (Optional[float], default: 0.004748822) – _d1 parameter

• _d2 (Optional[float], default: -0.008635108) – _d2 parameter

• _d3 (Optional[float], default: -9.308062e-06) – _d3 parameter

• _d4 (Optional[float], default: 4.482811e-05) – _d4 parameter

• _d5 (Optional[float], default: 0.0) – _d5 parameter

jax_xc.functionals.mgga_x_m11_l(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _b0: float | None = None, _b1: float | None = None, _b2: float | None = None, _b3: float | None = None, _b4: float | None = None, _b5: float | None = None, _b6: float | None = None, _b7: float | None = None, _b8: float | None = None, _b9: float | None = None, _b10: float | None = None, _b11: float | None = None, _c0: float | None = None, _c1: float | None = None, _c2: float | None = None, _c3: float | None = None, _c4: float | None = None, _c5: float | None = None, _c6: float | None = None, _c7: float | None = None, _c8: float | None = None, _c9: float | None = None, _c10: float | None = None, _c11: float | None = None, _d0: float | None = None, _d1: float | None = None, _d2: float | None = None, _d3: float | None = None, _d4: float | None = None, _d5: float | None = None, _d6: float | None = None, _d7: float | None = None, _d8: float | None = None, _d9: float | None = None, _d10: float | None = None, _d11: float | None = None, _omega: float | None = None) → Callable

R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 3, 117 (2012) 10.1021/jz201525m

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 0.8121131) – a0 parameter

• _a1 (Optional[float], default: 17.38124) – a1 parameter

• _a2 (Optional[float], default: 1.154007) – a2 parameter

• _a3 (Optional[float], default: 68.69556) – a3 parameter

• _a4 (Optional[float], default: 101.6864) – a4 parameter

• _a5 (Optional[float], default: -5.887467) – a5 parameter

• _a6 (Optional[float], default: 45.17409) – a6 parameter

• _a7 (Optional[float], default: -2.773149) – a7 parameter

• _a8 (Optional[float], default: -26.17211) – a8 parameter

• _a9 (Optional[float], default: 0.0) – a9 parameter

• _a10 (Optional[float], default: 0.0) – a10 parameter

• _a11 (Optional[float], default: 0.0) – a11 parameter

• _b0 (Optional[float], default: 0.1878869) – b0 parameter

• _b1 (Optional[float], default: -16.53877) – b1 parameter

• _b2 (Optional[float], default: 0.6755753) – b2 parameter

• _b3 (Optional[float], default: -75.67572) – b3 parameter

• _b4 (Optional[float], default: -104.0272) – b4 parameter

• _b5 (Optional[float], default: 18.31853) – b5 parameter

• _b6 (Optional[float], default: -55.73352) – b6 parameter

• _b7 (Optional[float], default: -3.52021) – b7 parameter

• _b8 (Optional[float], default: 37.24276) – b8 parameter

• _b9 (Optional[float], default: 0.0) – b9 parameter

• _b10 (Optional[float], default: 0.0) – b10 parameter

• _b11 (Optional[float], default: 0.0) – b11 parameter

• _c0 (Optional[float], default: -0.4386615) – c0 parameter

• _c1 (Optional[float], default: -121.4016) – c1 parameter

• _c2 (Optional[float], default: -139.3573) – c2 parameter

• _c3 (Optional[float], default: -2.046649) – c3 parameter

• _c4 (Optional[float], default: 28.04098) – c4 parameter

• _c5 (Optional[float], default: -13.12258) – c5 parameter

• _c6 (Optional[float], default: -6.361819) – c6 parameter

• _c7 (Optional[float], default: -0.8055758) – c7 parameter

• _c8 (Optional[float], default: 3.736551) – c8 parameter

• _c9 (Optional[float], default: 0.0) – c9 parameter

• _c10 (Optional[float], default: 0.0) – c10 parameter

• _c11 (Optional[float], default: 0.0) – c11 parameter

• _d0 (Optional[float], default: 1.438662) – d0 parameter

• _d1 (Optional[float], default: 120.9465) – d1 parameter

• _d2 (Optional[float], default: 132.8252) – d2 parameter

• _d3 (Optional[float], default: 12.96355) – d3 parameter

• _d4 (Optional[float], default: 5.854866) – d4 parameter

• _d5 (Optional[float], default: -3.378162) – d5 parameter

• _d6 (Optional[float], default: -44.23393) – d6 parameter

• _d7 (Optional[float], default: 6.844475) – d7 parameter

• _d8 (Optional[float], default: 19.49541) – d8 parameter

• _d9 (Optional[float], default: 0.0) – d9 parameter

• _d10 (Optional[float], default: 0.0) – d10 parameter

• _d11 (Optional[float], default: 0.0) – d11 parameter

• _omega (Optional[float], default: 0.25) – range separation

jax_xc.functionals.mgga_x_mbeef(polarized: bool = True) → Callable

J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard., J. Chem. Phys. 140, 144107 (2014) 10.1063/1.4870397

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mbeefvdw(polarized: bool = True) → Callable

K. T. Lundgaard, J. Wellendorff, J. Voss, K. W. Jacobsen, and T. Bligaard., Phys. Rev. B 93, 235162 (2016) 10.1103/PhysRevB.93.235162

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mbr(polarized: bool = True, _gamma: float | None = None, _beta: float | None = None, _lambda_: float | None = None) → Callable

A. Patra, S. Jana, H. Myneni, and P. Samal., Phys. Chem. Chem. Phys. 21, 19639-19650 (2019) 10.1039/C9CP03356D

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _gamma (Optional[float], default: 1.0) – gamma

• _beta (Optional[float], default: 20.0) – beta

• _lambda_ (Optional[float], default: 0.877) – lambda

jax_xc.functionals.mgga_x_mbrxc_bg(polarized: bool = True) → Callable

B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 045147 (2019) 10.1103/PhysRevB.100.045147

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mbrxh_bg(polarized: bool = True) → Callable

B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 045147 (2019) 10.1103/PhysRevB.100.045147

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mcml(polarized: bool = True) → Callable

K. Brown, Y. Maimaiti, K. Trepte, T. Bligaard, and J. Voss., J. Comput. Chem. 42, 2004–2013 (2021) 10.1002/jcc.26732

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mggac(polarized: bool = True) → Callable

B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 155140 (2019) 10.1103/PhysRevB.100.155140

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mk00(polarized: bool = True, _prefactor: float | None = None) → Callable

F. R. Manby and P. J. Knowles., J. Chem. Phys. 112, 7002 (2000) 10.1063/1.481298

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _prefactor (Optional[float], default: 0.8) – Prefactor that multiplies functional

jax_xc.functionals.mgga_x_mk00b(polarized: bool = True) → Callable

F. R. Manby and P. J. Knowles., J. Chem. Phys. 112, 7002 (2000) 10.1063/1.481298

Mixing of the following functionals:

lda_x (coefficient: -1.0) gga_x_b88 (coefficient: 1.0) mgga_x_mk00 (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mn12_l(polarized: bool = True, _CC000: float | None = None, _CC001: float | None = None, _CC002: float | None = None, _CC003: float | None = None, _CC004: float | None = None, _CC005: float | None = None, _CC010: float | None = None, _CC011: float | None = None, _CC012: float | None = None, _CC013: float | None = None, _CC014: float | None = None, _CC020: float | None = None, _CC021: float | None = None, _CC022: float | None = None, _CC023: float | None = None, _CC030: float | None = None, _CC031: float | None = None, _CC032: float | None = None, _CC100: float | None = None, _CC101: float | None = None, _CC102: float | None = None, _CC103: float | None = None, _CC104: float | None = None, _CC110: float | None = None, _CC111: float | None = None, _CC112: float | None = None, _CC113: float | None = None, _CC120: float | None = None, _CC121: float | None = None, _CC122: float | None = None, _CC200: float | None = None, _CC201: float | None = None, _CC202: float | None = None, _CC203: float | None = None, _CC210: float | None = None, _CC211: float | None = None, _CC212: float | None = None, _CC300: float | None = None, _CC301: float | None = None, _CC302: float | None = None) → Callable

R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) 10.1039/C2CP42025B

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _CC000 (Optional[float], default: 0.6735981) – CC000

• _CC001 (Optional[float], default: -2.270598) – CC001

• _CC002 (Optional[float], default: -2.613712) – CC002

• _CC003 (Optional[float], default: 3.993609) – CC003

• _CC004 (Optional[float], default: 4.635575) – CC004

• _CC005 (Optional[float], default: 1.250676) – CC005

• _CC010 (Optional[float], default: 0.844492) – CC010

• _CC011 (Optional[float], default: -13.01173) – CC011

• _CC012 (Optional[float], default: -17.7773) – CC012

• _CC013 (Optional[float], default: -4.627211) – CC013

• _CC014 (Optional[float], default: 5.976605) – CC014

• _CC020 (Optional[float], default: 1.142897) – CC020

• _CC021 (Optional[float], default: -20.40226) – CC021

• _CC022 (Optional[float], default: -23.82843) – CC022

• _CC023 (Optional[float], default: 7.119109) – CC023

• _CC030 (Optional[float], default: -23.35726) – CC030

• _CC031 (Optional[float], default: -16.22633) – CC031

• _CC032 (Optional[float], default: 14.82732) – CC032

• _CC100 (Optional[float], default: 1.449285) – CC100

• _CC101 (Optional[float], default: 10.20598) – CC101

• _CC102 (Optional[float], default: 4.40745) – CC102

• _CC103 (Optional[float], default: -20.08193) – CC103

• _CC104 (Optional[float], default: -12.53561) – CC104

• _CC110 (Optional[float], default: -5.435031) – CC110

• _CC111 (Optional[float], default: 16.56736) – CC111

• _CC112 (Optional[float], default: 20.00229) – CC112

• _CC113 (Optional[float], default: -2.513105) – CC113

• _CC120 (Optional[float], default: 9.658436) – CC120

• _CC121 (Optional[float], default: -3.825281) – CC121

• _CC122 (Optional[float], default: -25.0) – CC122

• _CC200 (Optional[float], default: -2.07008) – CC200

• _CC201 (Optional[float], default: -9.951913) – CC201

• _CC202 (Optional[float], default: 0.8731211) – CC202

• _CC203 (Optional[float], default: 22.10891) – CC203

• _CC210 (Optional[float], default: 8.822633) – CC210

• _CC211 (Optional[float], default: 24.99949) – CC211

• _CC212 (Optional[float], default: 25.0) – CC212

• _CC300 (Optional[float], default: 0.6851693) – CC300

• _CC301 (Optional[float], default: -0.07406948) – CC301

• _CC302 (Optional[float], default: -0.6788) – CC302

jax_xc.functionals.mgga_x_mn15_l(polarized: bool = True, _CC000: float | None = None, _CC001: float | None = None, _CC002: float | None = None, _CC003: float | None = None, _CC004: float | None = None, _CC005: float | None = None, _CC010: float | None = None, _CC011: float | None = None, _CC012: float | None = None, _CC013: float | None = None, _CC014: float | None = None, _CC020: float | None = None, _CC021: float | None = None, _CC022: float | None = None, _CC023: float | None = None, _CC030: float | None = None, _CC031: float | None = None, _CC032: float | None = None, _CC100: float | None = None, _CC101: float | None = None, _CC102: float | None = None, _CC103: float | None = None, _CC104: float | None = None, _CC110: float | None = None, _CC111: float | None = None, _CC112: float | None = None, _CC113: float | None = None, _CC120: float | None = None, _CC121: float | None = None, _CC122: float | None = None, _CC200: float | None = None, _CC201: float | None = None, _CC202: float | None = None, _CC203: float | None = None, _CC210: float | None = None, _CC211: float | None = None, _CC212: float | None = None, _CC300: float | None = None, _CC301: float | None = None, _CC302: float | None = None) → Callable

H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) 10.1021/acs.jctc.5b01082

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _CC000 (Optional[float], default: 0.670864162) – CC000

• _CC001 (Optional[float], default: -0.822003903) – CC001

• _CC002 (Optional[float], default: -1.022407046) – CC002

• _CC003 (Optional[float], default: 1.689460986) – CC003

• _CC004 (Optional[float], default: -0.00562032) – CC004

• _CC005 (Optional[float], default: -0.110293849) – CC005

• _CC010 (Optional[float], default: 0.972245178) – CC010

• _CC011 (Optional[float], default: -6.697641991) – CC011

• _CC012 (Optional[float], default: -4.322814495) – CC012

• _CC013 (Optional[float], default: -6.786641376) – CC013

• _CC014 (Optional[float], default: -5.687461462) – CC014

• _CC020 (Optional[float], default: 9.419643818) – CC020

• _CC021 (Optional[float], default: 11.83939406) – CC021

• _CC022 (Optional[float], default: 5.086951311) – CC022

• _CC023 (Optional[float], default: 4.302369948) – CC023

• _CC030 (Optional[float], default: -8.07344065) – CC030

• _CC031 (Optional[float], default: 2.429988978) – CC031

• _CC032 (Optional[float], default: 11.09485698) – CC032

• _CC100 (Optional[float], default: 1.247333909) – CC100

• _CC101 (Optional[float], default: 3.700485291) – CC101

• _CC102 (Optional[float], default: 0.867791614) – CC102

• _CC103 (Optional[float], default: -0.591190518) – CC103

• _CC104 (Optional[float], default: -0.295305435) – CC104

• _CC110 (Optional[float], default: -5.825759145) – CC110

• _CC111 (Optional[float], default: 2.537532196) – CC111

• _CC112 (Optional[float], default: 3.143390933) – CC112

• _CC113 (Optional[float], default: 2.939126332) – CC113

• _CC120 (Optional[float], default: 0.599342114) – CC120

• _CC121 (Optional[float], default: 2.241702738) – CC121

• _CC122 (Optional[float], default: 2.035713838) – CC122

• _CC200 (Optional[float], default: -1.525344043) – CC200

• _CC201 (Optional[float], default: -2.325875691) – CC201

• _CC202 (Optional[float], default: 1.141940663) – CC202

• _CC203 (Optional[float], default: -1.563165026) – CC203

• _CC210 (Optional[float], default: 7.882032871) – CC210

• _CC211 (Optional[float], default: 11.93400684) – CC211

• _CC212 (Optional[float], default: 9.852928303) – CC212

• _CC300 (Optional[float], default: 0.584030245) – CC300

• _CC301 (Optional[float], default: -0.720941131) – CC301

• _CC302 (Optional[float], default: -2.836037078) – CC302

jax_xc.functionals.mgga_x_modtpss(polarized: bool = True, _b: float | None = None, _c: float | None = None, _e: float | None = None, _kappa: float | None = None, _mu: float | None = None, _BLOC_a: float | None = None, _BLOC_b: float | None = None) → Callable

J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria., Phys. Rev. A 76, 042506 (2007) 10.1103/PhysRevA.76.042506

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _b (Optional[float], default: 0.4) – b

• _c (Optional[float], default: 1.38496) – c

• _e (Optional[float], default: 1.37) – e

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.252) – Coefficient of the 2nd order expansion

• _BLOC_a (Optional[float], default: 2.0) – BLOC_a

• _BLOC_b (Optional[float], default: 0.0) – BLOC_b

jax_xc.functionals.mgga_x_ms0(polarized: bool = True, _kappa: float | None = None, _c: float | None = None, _b: float | None = None) → Callable

J. Sun, B. Xiao, and A. Ruzsinszky., J. Chem. Phys. 137, 051101 (2012) 10.1063/1.4742312

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.29) – kappa parameter

• _c (Optional[float], default: 0.28771) – c parameter

• _b (Optional[float], default: 1.0) – exponent b

jax_xc.functionals.mgga_x_ms1(polarized: bool = True, _kappa: float | None = None, _c: float | None = None, _b: float | None = None) → Callable

J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew., J. Chem. Phys. 138, 044113 (2013) 10.1063/1.4789414

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.404) – kappa parameter

• _c (Optional[float], default: 0.1815) – c parameter

• _b (Optional[float], default: 1.0) – exponent b

jax_xc.functionals.mgga_x_ms2(polarized: bool = True, _kappa: float | None = None, _c: float | None = None, _b: float | None = None) → Callable

J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew., J. Chem. Phys. 138, 044113 (2013) 10.1063/1.4789414

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.504) – kappa parameter

• _c (Optional[float], default: 0.14601) – c parameter

• _b (Optional[float], default: 4.0) – exponent b

jax_xc.functionals.mgga_x_ms2_rev(polarized: bool = True, _kappa: float | None = None, _c: float | None = None, _b: float | None = None) → Callable

J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew., J. Chem. Phys. 138, 044113 (2013) 10.1063/1.4789414

J. W. Furness and J. Sun., Phys. Rev. B 99, 041119 (2019) 10.1103/PhysRevB.99.041119

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _kappa (Optional[float], default: 0.504) – kappa parameter

• _c (Optional[float], default: 0.14607) – c parameter

• _b (Optional[float], default: 4.0) – exponent b

jax_xc.functionals.mgga_x_ms2b(polarized: bool = True) → Callable

J. W. Furness and J. Sun., Phys. Rev. B 99, 041119 (2019) 10.1103/PhysRevB.99.041119

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_ms2bs(polarized: bool = True) → Callable

10. 23. Furness and J. Sun., ArXiv e-prints (2018)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_mtask(polarized: bool = True, _c: float | None = None, _d: float | None = None, _h0x: float | None = None, _anu0: float | None = None, _anu1: float | None = None, _anu2: float | None = None, _bnu0: float | None = None, _bnu1: float | None = None, _bnu2: float | None = None, _bnu3: float | None = None, _bnu4: float | None = None) → Callable

B. Neupane, H. Tang, N. K. Nepal, S. Adhikari, and A. Ruzsinszky., Phys. Rev. Materials 5, 063803 (2021) 10.1103/PhysRevMaterials.5.063803

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c (Optional[float], default: 4.9479) – Value of the constant in the exponent of g_x

• _d (Optional[float], default: 10.0) – Value of the exponent of g_x(s^2)^c

• _h0x (Optional[float], default: 1.29) – Value of h_x^0

• _anu0 (Optional[float], default: 0.924374) – Coefficient 0 of the Chebyshev expansion for h_x^1

• _anu1 (Optional[float], default: -0.09276847) – Coefficient 1 of the Chebyshev expansion for h_x^1

• _anu2 (Optional[float], default: -0.017143) – Coefficient 2 of the Chebyshev expansion for h_x^1

• _bnu0 (Optional[float], default: -0.639572) – Coefficient 0 of the Chebyshev expansion for fx(a)

• _bnu1 (Optional[float], default: -2.087488) – Coefficient 1 of the Chebyshev expansion for fx(a)

• _bnu2 (Optional[float], default: -0.625) – Coefficient 2 of the Chebyshev expansion for fx(a)

• _bnu3 (Optional[float], default: -0.162512) – Coefficient 3 of the Chebyshev expansion for fx(a)

• _bnu4 (Optional[float], default: 0.014572) – Coefficient 4 of the Chebyshev expansion for fx(a)

jax_xc.functionals.mgga_x_mvs(polarized: bool = True, _e1: float | None = None, _c1: float | None = None, _k0: float | None = None, _b: float | None = None) → Callable

J. Sun, J. P. Perdew, and A. Ruzsinszky., Proc. Natl. Acad. Sci. U. S. A. 112, 685-689 (2015) 10.1073/pnas.1423145112

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _e1 (Optional[float], default: -1.6665) – e1 parameter

• _c1 (Optional[float], default: 0.7438) – c1 parameter

• _k0 (Optional[float], default: 0.174) – k0 parameter

• _b (Optional[float], default: 0.0233) – b parameter

jax_xc.functionals.mgga_x_mvsb(polarized: bool = True, _e1: float | None = None, _c1: float | None = None, _k0: float | None = None, _b: float | None = None) → Callable

10. 23. Furness and J. Sun., ArXiv e-prints (2018)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _e1 (Optional[float], default: -1.6665) – e1 parameter

• _c1 (Optional[float], default: 7.8393) – c1 parameter

• _k0 (Optional[float], default: 0.174) – k0 parameter

• _b (Optional[float], default: 0.0233) – b parameter

jax_xc.functionals.mgga_x_mvsbs(polarized: bool = True, _e1: float | None = None, _c1: float | None = None, _k0: float | None = None, _b: float | None = None) → Callable

10. 23. Furness and J. Sun., ArXiv e-prints (2018)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _e1 (Optional[float], default: -2.38) – e1 parameter

• _c1 (Optional[float], default: 6.3783) – c1 parameter

• _k0 (Optional[float], default: 0.174) – k0 parameter

• _b (Optional[float], default: 0.0233) – b parameter

jax_xc.functionals.mgga_x_pbe_gx(polarized: bool = True) → Callable

P.-F. Loos., J. Chem. Phys. 146, 114108 (2017) 10.1063/1.4978409

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_pkzb(polarized: bool = True) → Callable

J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) 10.1103/PhysRevLett.82.2544

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_r2scan(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _eta: float | None = None, _dp2: float | None = None) → Callable

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) 10.1021/acs.jpclett.0c02405

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) 10.1021/acs.jpclett.0c03077

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.667) – c1 parameter

• _c2 (Optional[float], default: 0.8) – c2 parameter

• _d (Optional[float], default: 1.24) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

• _eta (Optional[float], default: 0.001) – eta parameter

• _dp2 (Optional[float], default: 0.361) – dp2 parameter

jax_xc.functionals.mgga_x_r2scan01(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _eta: float | None = None, _dp2: float | None = None) → Callable

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) 10.1021/acs.jpclett.0c02405

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) 10.1021/acs.jpclett.0c03077

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.667) – c1 parameter

• _c2 (Optional[float], default: 0.8) – c2 parameter

• _d (Optional[float], default: 1.24) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

• _eta (Optional[float], default: 0.01) – eta parameter

• _dp2 (Optional[float], default: 0.361) – dp2 parameter

jax_xc.functionals.mgga_x_r2scanl(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _eta: float | None = None, _dp2: float | None = None, _a: float | None = None, _b: float | None = None) → Callable

D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) 10.1103/PhysRevB.102.121109

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) 10.1021/acs.jpclett.0c02405

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) 10.1021/acs.jpclett.0c03077

Mixing of the following functionals:

mgga_x_r2scan (coefficient: 6.94884696924903e-310) mgga_k_pc07_opt (coefficient: 6.94884696924903e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.667) – c1 parameter

• _c2 (Optional[float], default: 0.8) – c2 parameter

• _d (Optional[float], default: 1.24) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

• _eta (Optional[float], default: 0.001) – eta parameter

• _dp2 (Optional[float], default: 0.361) – dp2 parameter

• _a (Optional[float], default: 1.78472) – a parameter

• _b (Optional[float], default: 0.258304) – b parameter

jax_xc.functionals.mgga_x_r4scan(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _eta: float | None = None, _dp2: float | None = None, _dp4: float | None = None, _da4: float | None = None) → Callable

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) 10.1063/5.0073623

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.667) – c1 parameter

• _c2 (Optional[float], default: 0.8) – c2 parameter

• _d (Optional[float], default: 1.24) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

• _eta (Optional[float], default: 0.001) – eta parameter

• _dp2 (Optional[float], default: 0.361) – dp2 parameter

• _dp4 (Optional[float], default: 0.802) – dp4 parameter

• _da4 (Optional[float], default: 0.178) – da4 parameter

jax_xc.functionals.mgga_x_regtm(polarized: bool = True) → Callable

A. Patra, S. Jana, and P. Samal., J. Chem. Phys. 153, 184112 (2020) 10.1063/5.0025173

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_regtpss(polarized: bool = True) → Callable

A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka., J. Chem. Theory Comput. 8, 2078-2087 (2012) 10.1021/ct300269u

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_revm06_l(polarized: bool = True, _a0: float | None = None, _a1: float | None = None, _a2: float | None = None, _a3: float | None = None, _a4: float | None = None, _a5: float | None = None, _a6: float | None = None, _a7: float | None = None, _a8: float | None = None, _a9: float | None = None, _a10: float | None = None, _a11: float | None = None, _d0: float | None = None, _d1: float | None = None, _d2: float | None = None, _d3: float | None = None, _d4: float | None = None, _d5: float | None = None) → Callable

Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) 10.1073/pnas.1705670114

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _a0 (Optional[float], default: 1.423227252) – _a0 parameter

• _a1 (Optional[float], default: 0.471820438) – _a1 parameter

• _a2 (Optional[float], default: -0.167555701) – _a2 parameter

• _a3 (Optional[float], default: -0.250154262) – _a3 parameter

• _a4 (Optional[float], default: 0.062487588) – _a4 parameter

• _a5 (Optional[float], default: 0.73350124) – _a5 parameter

• _a6 (Optional[float], default: -2.359736776) – _a6 parameter

• _a7 (Optional[float], default: -1.436594372) – _a7 parameter

• _a8 (Optional[float], default: 0.444643793) – _a8 parameter

• _a9 (Optional[float], default: 1.529925054) – _a9 parameter

• _a10 (Optional[float], default: 2.053941717) – _a10 parameter

• _a11 (Optional[float], default: -0.036536031) – _a11 parameter

• _d0 (Optional[float], default: -0.423227252) – _d0 parameter

• _d1 (Optional[float], default: 0.0) – _d1 parameter

• _d2 (Optional[float], default: 0.003724234) – _d2 parameter

• _d3 (Optional[float], default: 0.0) – _d3 parameter

• _d4 (Optional[float], default: 0.0) – _d4 parameter

• _d5 (Optional[float], default: 0.0) – _d5 parameter

jax_xc.functionals.mgga_x_revscan(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None) → Callable

P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) 10.1021/acs.jctc.8b00072

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.607) – c1 parameter

• _c2 (Optional[float], default: 0.7) – c2 parameter

• _d (Optional[float], default: 1.37) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

jax_xc.functionals.mgga_x_revscanl(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _a: float | None = None, _b: float | None = None) → Callable

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) 10.1103/PhysRevA.96.052512

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) 10.1103/PhysRevB.98.115161

P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) 10.1021/acs.jctc.8b00072

Mixing of the following functionals:

mgga_x_revscan (coefficient: 6.9488469692506e-310) mgga_k_pc07_opt (coefficient: 6.9488469692506e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.607) – scan c1

• _c2 (Optional[float], default: 0.7) – scan c2

• _d (Optional[float], default: 1.37) – scan d

• _k1 (Optional[float], default: 0.065) – scan k1

• _a (Optional[float], default: 1.78472) – pc07 a

• _b (Optional[float], default: 0.258304) – pc07 b

jax_xc.functionals.mgga_x_revtm(polarized: bool = True) → Callable

S. Jana, K. Sharma, and P. Samal., J. Phys. Chem. A 123, 6356-6369 (2019) 10.1021/acs.jpca.9b02921

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_revtpss(polarized: bool = True, _b: float | None = None, _c: float | None = None, _e: float | None = None, _kappa: float | None = None, _mu: float | None = None, _BLOC_a: float | None = None, _BLOC_b: float | None = None) → Callable

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) 10.1103/PhysRevLett.103.026403

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 106, 179902 (2011) 10.1103/PhysRevLett.106.179902

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _b (Optional[float], default: 0.4) – b

• _c (Optional[float], default: 2.35203946) – c

• _e (Optional[float], default: 2.16769874) – e

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.14) – Coefficient of the 2nd order expansion

• _BLOC_a (Optional[float], default: 3.0) – BLOC_a

• _BLOC_b (Optional[float], default: 0.0) – BLOC_b

jax_xc.functionals.mgga_x_rlda(polarized: bool = True, _prefactor: float | None = None) → Callable

X. Campi and A. Bouyssy., Phys. Lett. B 73, 263 - 266 (1978) 10.1016/0370-2693(78)90509-9

R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) 10.1080/00268979600100561

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _prefactor (Optional[float], default: 1.0) – Prefactor that multiplies functional

jax_xc.functionals.mgga_x_rpp09(polarized: bool = True, c: float | None = None, _alpha: float | None = None) → Callable

E. Räsänen, S. Pittalis, and C. R. Proetto., J. Chem. Phys. 132, 044112 (2010) 10.1063/1.3300063

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• c (Optional[float], default: 1.0) – This parameter involves an average over the unit cell and must be calculated by the calling program.

• _alpha (Optional[float], default: 1.0) – alpha = 0 for BJ06 and 1 for RPP

jax_xc.functionals.mgga_x_rppscan(polarized: bool = True, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _eta: float | None = None) → Callable

J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) 10.1063/5.0073623

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c2 (Optional[float], default: 0.8) – c2 parameter

• _d (Optional[float], default: 1.24) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

• _eta (Optional[float], default: 0.001) – eta parameter

jax_xc.functionals.mgga_x_rscan(polarized: bool = True, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _taur: float | None = None, _alphar: float | None = None) → Callable

A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) 10.1063/1.5094646

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c2 (Optional[float], default: 0.8) – c2 parameter

• _d (Optional[float], default: 1.24) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

• _taur (Optional[float], default: 0.0001) – taur parameter

• _alphar (Optional[float], default: 0.001) – alphar parameter

jax_xc.functionals.mgga_x_rtpss(polarized: bool = True, _b: float | None = None, _c: float | None = None, _e: float | None = None, _kappa: float | None = None, _mu: float | None = None) → Callable

A. J. Garza, A. T. Bell, and M. Head-Gordon., J. Chem. Theory Comput. 14, 3083-3090 (2018) 10.1021/acs.jctc.8b00288

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _b (Optional[float], default: 0.4) – b

• _c (Optional[float], default: 1.59096) – c

• _e (Optional[float], default: 1.537) – e

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.21951) – Coefficient of the 2nd order expansion

jax_xc.functionals.mgga_x_sa_tpss(polarized: bool = True) → Callable

L. A. Constantin, E. Fabiano, J. M. Pitarke, and F. Della Sala., Phys. Rev. B 93, 115127 (2016) 10.1103/PhysRevB.93.115127

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_scan(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None) → Callable

J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) 10.1103/PhysRevLett.115.036402

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.667) – c1 parameter

• _c2 (Optional[float], default: 0.8) – c2 parameter

• _d (Optional[float], default: 1.24) – d parameter

• _k1 (Optional[float], default: 0.065) – k1 parameter

jax_xc.functionals.mgga_x_scanl(polarized: bool = True, _c1: float | None = None, _c2: float | None = None, _d: float | None = None, _k1: float | None = None, _a: float | None = None, _b: float | None = None) → Callable

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) 10.1103/PhysRevA.96.052512

D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) 10.1103/PhysRevB.98.115161

J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) 10.1103/PhysRevLett.115.036402

Mixing of the following functionals:

mgga_x_scan (coefficient: 6.9488469692506e-310) mgga_k_pc07_opt (coefficient: 6.9488469692506e-310)

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c1 (Optional[float], default: 0.667) – scan c1

• _c2 (Optional[float], default: 0.8) – scan c2

• _d (Optional[float], default: 1.24) – scan d

• _k1 (Optional[float], default: 0.065) – scan k1

• _a (Optional[float], default: 1.78472) – pc07 a

• _b (Optional[float], default: 0.258304) – pc07 b

jax_xc.functionals.mgga_x_task(polarized: bool = True, _c: float | None = None, _d: float | None = None, _h0x: float | None = None, _anu0: float | None = None, _anu1: float | None = None, _anu2: float | None = None, _bnu0: float | None = None, _bnu1: float | None = None, _bnu2: float | None = None, _bnu3: float | None = None, _bnu4: float | None = None) → Callable

T. Aschebrock and S. Kümmel., Phys. Rev. Res. 1, 033082 (2019) 10.1103/PhysRevResearch.1.033082

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _c (Optional[float], default: 4.9479) – Value of the constant in the exponent of g_x

• _d (Optional[float], default: 10.0) – Value of the exponent of g_x(s^2)^c

• _h0x (Optional[float], default: 1.174) – Value of h_x^0

• _anu0 (Optional[float], default: 0.938719) – Coefficient 0 of the Chebyshev expansion for h_x^1

• _anu1 (Optional[float], default: -0.076371) – Coefficient 1 of the Chebyshev expansion for h_x^1

• _anu2 (Optional[float], default: -0.0150899) – Coefficient 2 of the Chebyshev expansion for h_x^1

• _bnu0 (Optional[float], default: -0.628591) – Coefficient 0 of the Chebyshev expansion for fx(a)

• _bnu1 (Optional[float], default: -2.10315) – Coefficient 1 of the Chebyshev expansion for fx(a)

• _bnu2 (Optional[float], default: -0.5) – Coefficient 2 of the Chebyshev expansion for fx(a)

• _bnu3 (Optional[float], default: 0.103153) – Coefficient 3 of the Chebyshev expansion for fx(a)

• _bnu4 (Optional[float], default: 0.128591) – Coefficient 4 of the Chebyshev expansion for fx(a)

jax_xc.functionals.mgga_x_tau_hcth(polarized: bool = True, _cxl0: float | None = None, _cxl1: float | None = None, _cxl2: float | None = None, _cxl3: float | None = None, _cxnl0: float | None = None, _cxnl1: float | None = None, _cxnl2: float | None = None, _cxnl3: float | None = None) → Callable

A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) 10.1063/1.1476309

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _cxl0 (Optional[float], default: 1.10734) – Local exchange, u^0 coefficient

• _cxl1 (Optional[float], default: -1.0534) – Local exchange, u^1 coefficient

• _cxl2 (Optional[float], default: 6.3491) – Local exchange, u^2 coefficient

• _cxl3 (Optional[float], default: -2.5531) – Local exchange, u^3 coefficient

• _cxnl0 (Optional[float], default: 0.0011) – Non-local exchange, u^0 coefficient

• _cxnl1 (Optional[float], default: -0.3041) – Non-local exchange, u^1 coefficient

• _cxnl2 (Optional[float], default: 6.9543) – Non-local exchange, u^2 coefficient

• _cxnl3 (Optional[float], default: -0.7235) – Non-local exchange, u^3 coefficient

jax_xc.functionals.mgga_x_tb09(polarized: bool = True, c: float | None = None, _alpha: float | None = None) → Callable

F. Tran and P. Blaha., Phys. Rev. Lett. 102, 226401 (2009) 10.1103/PhysRevLett.102.226401

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• c (Optional[float], default: 1.0) – This parameter involves an average over the unit cell and must be calculated by the calling program.

• _alpha (Optional[float], default: 0.0) – alpha = 0 for BJ06 and 1 for RPP

jax_xc.functionals.mgga_x_th(polarized: bool = True) → Callable

T. Tsuneda and K. Hirao., Phys. Rev. B 62, 15527–15531 (2000) 10.1103/PhysRevB.62.15527

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_tlda(polarized: bool = True, _ltafrac: float | None = None) → Callable

F. G. Eich and M. Hellgren., J. Chem. Phys. 141, 224107 (2014) 10.1063/1.4903273

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _ltafrac (Optional[float], default: 0.25) – Fraction of LTA density

jax_xc.functionals.mgga_x_tm(polarized: bool = True) → Callable

J. Tao and Y. Mo., Phys. Rev. Lett. 117, 073001 (2016) 10.1103/PhysRevLett.117.073001

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_tpss(polarized: bool = True, _b: float | None = None, _c: float | None = None, _e: float | None = None, _kappa: float | None = None, _mu: float | None = None, _BLOC_a: float | None = None, _BLOC_b: float | None = None) → Callable

J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) 10.1103/PhysRevLett.91.146401

J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) 10.1063/1.1665298

Parameters:

• polarized (bool) – Whether the calculation is polarized.

• _b (Optional[float], default: 0.4) – b

• _c (Optional[float], default: 1.59096) – c

• _e (Optional[float], default: 1.537) – e

• _kappa (Optional[float], default: 0.804) – Asymptotic value of the enhancement function

• _mu (Optional[float], default: 0.21951) – Coefficient of the 2nd order expansion

• _BLOC_a (Optional[float], default: 2.0) – BLOC_a

• _BLOC_b (Optional[float], default: 0.0) – BLOC_b

jax_xc.functionals.mgga_x_vcml(polarized: bool = True) → Callable

K. Trepte and J. Voss., J. Comput. Chem. 43, 1104–1112 (2022) 10.1002/jcc.26872

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_x_vt84(polarized: bool = True) → Callable

J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 543, 179 - 183 (2012) 10.1016/j.cplett.2012.06.025

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_b97m_v(polarized: bool = True) → Callable

N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 142, 074111 (2015) 10.1063/1.4907719

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_cc06(polarized: bool = True) → Callable

A. C. Cancio and M. Y. Chou., Phys. Rev. B 74, 081202 (2006) 10.1103/PhysRevB.74.081202

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_hle17(polarized: bool = True) → Callable

P. Verma and D. G. Truhlar., J. Phys. Chem. C 121, 7144-7154 (2017) 10.1021/acs.jpcc.7b01066

Mixing of the following functionals:

mgga_x_tpss (coefficient: 1.25) mgga_c_tpss (coefficient: 0.5)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_lp90(polarized: bool = True) → Callable

C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) 10.1103/PhysRevA.42.193

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_otpss_d(polarized: bool = True) → Callable

L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) 10.1021/ct900489g

Mixing of the following functionals:

mgga_x_tpss (coefficient: 1.0) mgga_c_tpss (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_tpsslyp1w(polarized: bool = True) → Callable

E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) 10.1021/jp052436c

Mixing of the following functionals:

lda_c_vwn (coefficient: 0.26) mgga_x_tpss (coefficient: 1.0) gga_c_lyp (coefficient: 0.74)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_vcml_rvv10(polarized: bool = True) → Callable

K. Trepte and J. Voss., J. Comput. Chem. 43, 1104–1112 (2022) 10.1002/jcc.26872

Mixing of the following functionals:

mgga_x_vcml (coefficient: 1.0) gga_c_regtpss (coefficient: 1.0)

Parameters:

polarized (bool) – Whether the calculation is polarized.

jax_xc.functionals.mgga_xc_zlp(polarized: bool = True) → Callable

Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) 10.1103/PhysRevA.47.918

Parameters:

polarized (bool) – Whether the calculation is polarized.

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