"""
Module to provide lightweight definitions of functionals and
SuperFunctionals
"""
import PsiMod
import re
import os
import sys
import math
from psiexceptions import *
## ==> Functionals <== ##
[docs]def build_s_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('S_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('S_X')
# Tab in, trailing newlines
fun.set_description(' Slater LSDA Exchange\n')
# Tab in, trailing newlines
fun.set_citation(' J.C. Slater, Phys. Rev., 81(3):385-390, 1951\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(False)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
# => End User-Customization <= #
return fun
[docs]def build_b88_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('B88_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('B88_X')
# Tab in, trailing newlines
fun.set_description(' Becke88 GGA Exchange\n')
# Tab in, trailing newlines
fun.set_citation(' A.D. Becke, Phys. Rev. A, 38(6):3098-3100, 1988\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('B88_d', 0.0042)
fun.set_parameter('B88_a', 1.0000)
# => End User-Customization <= #
return fun
[docs]def build_b3_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('B88_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('B3_X')
# Tab in, trailing newlines
fun.set_description(' Becke88 GGA Exchange (B3LYP weighting)\n')
# Tab in, trailing newlines
fun.set_citation(' P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(0.8)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('B88_d', 0.0042)
fun.set_parameter('B88_a', 0.9000)
# => End User-Customization <= #
return fun
[docs]def build_pbe_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('PBE_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('PBE_X')
# Tab in, trailing newlines
fun.set_description(' PBE GGA Exchange Hole (Parameter Free)\n')
# Tab in, trailing newlines
fun.set_citation(' J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('PBE_kp', 0.804)
fun.set_parameter('PBE_mu', 0.2195149727645171)
# => End User-Customization <= #
return fun
[docs]def build_revpbe_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('PBE_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('revPBE_X')
# Tab in, trailing newlines
fun.set_description(' Revised PBE GGA Exchange Hole (Parameter Free)\n')
# Tab in, trailing newlines
fun.set_citation(' Zhang et. al., Phys. Rev. Lett., 80(4), 890, 1998\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('PBE_kp', 1.245)
fun.set_parameter('PBE_mu', 0.2195149727645171)
# => End User-Customization <= #
return fun
[docs]def build_rpbe_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('RPBE_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('RPBE_X')
# Tab in, trailing newlines
fun.set_description(' RPBE GGA Exchange Hole (Parameter Free)\n')
# Tab in, trailing newlines
fun.set_citation(' Hammer et. al. Phys. Rev. B, 59(2), 7413-7421, 1999\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('PBE_kp', 0.804)
fun.set_parameter('PBE_mu', 0.2195149727645171)
# => End User-Customization <= #
return fun
[docs]def build_sogga_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('SOGGA_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('SOGGA_X')
# Tab in, trailing newlines
fun.set_description(' Second Order GGA Exchange Hole (Parameter Free)\n')
# Tab in, trailing newlines
fun.set_citation(' Zhao et. al., J. Chem. Phys., 128(18), 184109, 2008\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('PBE_kp', 0.55208138)
fun.set_parameter('PBE_mu', 10.0 / 81.0)
# => End User-Customization <= #
return fun
[docs]def build_pbesol_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('PBE_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('PBEsol_X')
# Tab in, trailing newlines
fun.set_description(' PBEsol GGA Exchange Hole (Parameter Free)\n')
# Tab in, trailing newlines
fun.set_citation(' J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('PBE_kp', 0.804)
fun.set_parameter('PBE_mu', 10.0 / 81.0)
# => End User-Customization <= #
return fun
[docs]def build_pw91_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('PW91_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('PW91_X')
# Tab in, trailing newlines
fun.set_description(' PW91 Parameterized GGA Exchange\n')
# Tab in, trailing newlines
fun.set_citation(' J.P. Perdew et. al., Phys. Rev. B., 46(11), 6671-6687, 1992\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
k01 = math.pow(6.0 * math.pi * math.pi, 1.0 / 3.0)
k02 = k01 * k01
k04 = k02 * k02
fun.set_parameter('PW91_a1', 0.19645 / (2.0 * k01))
fun.set_parameter('PW91_a2', 7.79560 / (2.0 * k01))
fun.set_parameter('PW91_a3', 0.27430 / (4.0 * k02))
fun.set_parameter('PW91_a4', 0.15080 / (4.0 * k02))
fun.set_parameter('PW91_a5', 100.000 / (4.0 * k02))
fun.set_parameter('PW91_a6', 0.00400 / (16.0 * k04))
# => End User-Customization <= #
return fun
[docs]def build_b97_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('B97_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('B97_X')
# Tab in, trailing newlines
fun.set_description(' B97 Parameterized GGA Exchange\n')
# Tab in, trailing newlines
fun.set_citation(' A.D. Becke, J. Chem. Phys., 107(20), 8554-8560, 1997\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('B97_gamma', 0.004)
# => End User-Customization <= #
return fun
[docs]def build_vwn5_c_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('VWN5_C')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('VWN5_C')
# Tab in, trailing newlines
fun.set_description(' VWN5 LSDA Correlation\n')
# Tab in, trailing newlines
fun.set_citation(' S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200-1211, 1980\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(False)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('EcP_2', -0.10498)
fun.set_parameter('EcP_3', 3.72744)
fun.set_parameter('EcP_4', 12.9352)
fun.set_parameter('EcF_2', -0.32500)
fun.set_parameter('EcF_3', 7.06042)
fun.set_parameter('EcF_4', 18.0578)
fun.set_parameter('Ac_2', -0.00475840)
fun.set_parameter('Ac_3', 1.13107)
fun.set_parameter('Ac_4', 13.0045)
# => End User-Customization <= #
return fun
[docs]def build_vwn5rpa_c_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('VWN5_C')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('VWN5RPA_C')
# Tab in, trailing newlines
fun.set_description(' VWN5 (RPA) LSDA Correlation\n')
# Tab in, trailing newlines
fun.set_citation(' S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200-1211, 1980\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(False)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('EcP_2', -0.409286)
fun.set_parameter('EcP_3', 13.0720)
fun.set_parameter('EcP_4', 42.7198)
fun.set_parameter('EcF_2', -0.743294)
fun.set_parameter('EcF_3', 20.1231)
fun.set_parameter('EcF_4', 101.578)
fun.set_parameter('Ac_2', -0.228344)
fun.set_parameter('Ac_3', 1.06835)
fun.set_parameter('Ac_4', 11.4813)
# => End User-Customization <= #
return fun
[docs]def build_vwn3_c_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('VWN3_C')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('VWN3_C')
# Tab in, trailing newlines
fun.set_description(' VWN3 LSDA Correlation\n')
# Tab in, trailing newlines
fun.set_citation(' S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200-1211, 1980\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(False)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('EcP_2', -0.10498)
fun.set_parameter('EcP_3', 3.72744)
fun.set_parameter('EcP_4', 12.9352)
fun.set_parameter('EcF_2', -0.32500)
fun.set_parameter('EcF_3', 7.06042)
fun.set_parameter('EcF_4', 18.0578)
# => End User-Customization <= #
return fun
[docs]def build_vwn3rpa_c_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('VWN3_C')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('VWN3RPA_C')
# Tab in, trailing newlines
fun.set_description(' VWN3 (RPA) LSDA Correlation\n')
# Tab in, trailing newlines
fun.set_citation(' S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200-1211, 1980\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(False)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.0)
# Custom parameters
fun.set_parameter('EcP_2', -0.409286)
fun.set_parameter('EcP_3', 13.0720)
fun.set_parameter('EcP_4', 42.7198)
fun.set_parameter('EcF_2', -0.743294)
fun.set_parameter('EcF_3', 20.1231)
fun.set_parameter('EcF_4', 101.578)
# => End User-Customization <= #
return fun
[docs]def build_ws_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('wS_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('wS_X')
# Tab in, trailing newlines
fun.set_description(' Slater Short-Range LSDA Exchange\n')
# Tab in, trailing newlines
fun.set_citation(' Adamson et. al., J. Comput. Chem., 20(9), 921-927, 1999\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(False)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.3)
# Custom parameters
# => End User-Customization <= #
return fun
[docs]def build_wpbe_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('wPBE_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('wPBE_X')
# Tab in, trailing newlines
fun.set_description(' PBE Short-Range GGA Exchange (HJS Formalism)\n')
# Tab in, trailing newlines
fun.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.3)
# Custom parameters
fun.set_parameter('A', 0.7572110)
fun.set_parameter('B', -0.1063640)
fun.set_parameter('C', -0.1186490)
fun.set_parameter('D', 0.6096500)
fun.set_parameter('E', -0.0477963)
fun.set_parameter('Ha0', 0.0000000)
fun.set_parameter('Ha1', 0.0000000)
fun.set_parameter('Ha2', 0.0159941)
fun.set_parameter('Ha3', 0.0852995)
fun.set_parameter('Ha4', -0.1603680)
fun.set_parameter('Ha5', 0.1526450)
fun.set_parameter('Ha6', -0.0971263)
fun.set_parameter('Ha7', 0.0422061)
fun.set_parameter('Hb0', 1.0000000)
fun.set_parameter('Hb1', 5.3331900)
fun.set_parameter('Hb2', -12.478000)
fun.set_parameter('Hb3', 11.098800)
fun.set_parameter('Hb4', -5.1101300)
fun.set_parameter('Hb5', 1.7146800)
fun.set_parameter('Hb6', -0.6103800)
fun.set_parameter('Hb7', 0.3075550)
fun.set_parameter('Hb8', -0.0770547)
fun.set_parameter('Hb9', 0.0334840)
# => End User-Customization <= #
return fun
[docs]def build_wpbesol_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('wPBE_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('wPBEsol_X')
# Tab in, trailing newlines
fun.set_description(' PBEsol Short-Range GGA Exchange (HJS Formalism)\n')
# Tab in, trailing newlines
fun.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.3)
# Custom parameters
fun.set_parameter('A', 0.7572110)
fun.set_parameter('B', -0.1063640)
fun.set_parameter('C', -0.1186490)
fun.set_parameter('D', 0.6096500)
fun.set_parameter('E', -0.0477963)
fun.set_parameter('Ha0', 0.0000000)
fun.set_parameter('Ha1', 0.0000000)
fun.set_parameter('Ha2', 0.0047333)
fun.set_parameter('Ha3', 0.0403304)
fun.set_parameter('Ha4', -0.0574615)
fun.set_parameter('Ha5', 0.0435395)
fun.set_parameter('Ha6', -0.0216251)
fun.set_parameter('Ha7', 0.0063721)
fun.set_parameter('Hb0', 1.00000)
fun.set_parameter('Hb1', 8.52056)
fun.set_parameter('Hb2', -13.9885)
fun.set_parameter('Hb3', 9.28583)
fun.set_parameter('Hb4', -3.27287)
fun.set_parameter('Hb5', 0.843499)
fun.set_parameter('Hb6', -0.235543)
fun.set_parameter('Hb7', 0.0847074)
fun.set_parameter('Hb8', -0.0171561)
fun.set_parameter('Hb9', 0.0050552)
# => End User-Customization <= #
return fun
[docs]def build_wb88_x_functional(name):
# Call this first
fun = PsiMod.Functional.build_base('wB88_X')
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name('wB88_X')
# Tab in, trailing newlines
fun.set_description(' B88 Short-Range GGA Exchange (HJS Formalism)\n')
# Tab in, trailing newlines
fun.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# These should be set by build_base, but prove that you know what's up
fun.set_gga(True)
fun.set_meta(False)
fun.set_alpha(1.0)
fun.set_omega(0.3)
# Custom parameters
fun.set_parameter('A', 0.7572110)
fun.set_parameter('B', -0.1063640)
fun.set_parameter('C', -0.1186490)
fun.set_parameter('D', 0.6096500)
fun.set_parameter('E', -0.0477963)
fun.set_parameter('Ha0', 0.0000000)
fun.set_parameter('Ha1', 0.0000000)
fun.set_parameter('Ha2', 0.0253933)
fun.set_parameter('Ha3', -0.0673075)
fun.set_parameter('Ha4', 0.0891476)
fun.set_parameter('Ha5', -0.0454168)
fun.set_parameter('Ha6', -0.0076581)
fun.set_parameter('Ha7', 0.0142506)
fun.set_parameter('Hb0', 1.00000)
fun.set_parameter('Hb1', -2.65060)
fun.set_parameter('Hb2', 3.91108)
fun.set_parameter('Hb3', -3.31509)
fun.set_parameter('Hb4', 1.54485)
fun.set_parameter('Hb5', -0.198386)
fun.set_parameter('Hb6', -0.136112)
fun.set_parameter('Hb7', 0.0647862)
fun.set_parameter('Hb8', 0.0159586)
fun.set_parameter('Hb9', -2.45066E-4)
# => End User-Customization <= #
return fun
[docs]def build_primitive_functional(name):
# Call this first
key = name.upper()
if (key[0] == 'W'):
key = 'w' + key[1:]
fun = PsiMod.Functional.build_base(key)
# => User-Customization <= #
# No spaces, keep it short and according to convention
fun.set_name(key)
# Tab in, trailing newlines
fun.set_description(fun.description())
# Tab in, trailing newlines
fun.set_citation(fun.citation())
# These should be set by build_base, but prove that you know what's up
fun.set_gga(fun.is_gga())
fun.set_meta(fun.is_meta())
fun.set_alpha(fun.alpha())
fun.set_omega(fun.omega())
# Custom parameters
# Always built-in for this functional
# => End User-Customization <= #
return fun
# Functional lookup table
functionals = {
's_x' : build_s_x_functional,
'b88_x' : build_b88_x_functional,
'b3_x' : build_b3_x_functional,
'pbe_x' : build_pbe_x_functional,
'revpbe_x' : build_revpbe_x_functional,
'rpbe_x' : build_rpbe_x_functional,
'sogga_x' : build_sogga_x_functional,
'pbesol_x' : build_pbesol_x_functional,
'pw91_x' : build_pw91_x_functional,
'b97_x' : build_b97_x_functional,
'ws_x' : build_ws_x_functional,
'wb97_x' : build_primitive_functional,
'wpbe_x' : build_wpbe_x_functional,
'wpbesol_x' : build_wpbesol_x_functional,
'wb88_x' : build_wb88_x_functional,
'ft97b_x' : build_primitive_functional,
'm_x' : build_primitive_functional,
'lyp_c' : build_primitive_functional,
'pz81_c' : build_primitive_functional,
'p86_c' : build_primitive_functional,
'vwn5rpa_c' : build_vwn5rpa_c_functional,
'vwn5_c' : build_vwn5_c_functional,
'vwn3rpa_c' : build_vwn3rpa_c_functional,
'vwn3_c' : build_vwn3_c_functional,
'pw91_c' : build_primitive_functional,
'pw92_c' : build_primitive_functional,
'pbe_c' : build_primitive_functional,
'ft97_c' : build_primitive_functional,
'b_c' : build_primitive_functional,
'm_c' : build_primitive_functional,
}
[docs]def build_functional(alias):
name = alias.lower()
return functionals[name](name)
[docs]def functional_list():
val = []
for key in functionals.keys():
val.append(functionals[key](key))
return val
## ==> SuperFunctionals <== ##
[docs]def build_ws_x_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wS_X')
# Tab in, trailing newlines
sup.set_description(' Slater Short-Range LSDA Exchange\n')
# Tab in, trailing newlines
sup.set_citation(' Adamson et. al., J. Comput. Chem., 20(9), 921-927, 1999\n')
# Add member functionals
sup.add_x_functional(build_functional('wS_X'))
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wpbe_x_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wPBE_X')
# Tab in, trailing newlines
sup.set_description(' PBE Short-Range GGA Exchange (HJS Model)\n')
# Tab in, trailing newlines
sup.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# Add member functionals
sup.add_x_functional(build_functional('wPBE_X'))
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wpbesol_x_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wPBEsol_X')
# Tab in, trailing newlines
sup.set_description(' PBEsol Short-Range GGA Exchange (HJS Model)\n')
# Tab in, trailing newlines
sup.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# Add member functionals
sup.add_x_functional(build_functional('wPBEsol_X'))
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wb88_x_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wB88_X')
# Tab in, trailing newlines
sup.set_description(' B88 Short-Range GGA Exchange (HJS Model)\n')
# Tab in, trailing newlines
sup.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# Add member functionals
sup.add_x_functional(build_functional('wB88_X'))
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_svwn_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('SVWN')
# Tab in, trailing newlines
sup.set_description(' SVWN3 (RPA) LSDA Functional\n')
# Tab in, trailing newlines
sup.set_citation(' Adamson et. al., J. Comput. Chem., 20(9), 921-927, 1999\n')
# Add member functionals
sup.add_x_functional(build_functional('S_X'))
sup.add_c_functional(build_functional('VWN3RPA_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_blyp_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('BLYP')
# Tab in, trailing newlines
sup.set_description(' BLYP GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994\n B. Miehlich et. al., Chem. Phys. Lett., 157(3), 200-206 1989\n')
# Add member functionals
sup.add_x_functional(build_functional('B88_X'))
sup.add_c_functional(build_functional('LYP_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_pw91_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('PW91')
# Tab in, trailing newlines
sup.set_description(' PW91 GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' J.P. Perdew et. al., Phys. Rev. B., 46(11), 6671-6687, 1992\n')
# Add member functionals
sup.add_x_functional(build_functional('PW91_X'))
sup.add_c_functional(build_functional('PW91_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_bp86_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('BP86')
# Tab in, trailing newlines
sup.set_description(' BP86 GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' Null\n')
# Add member functionals
sup.add_x_functional(build_functional('B88_X'))
sup.add_c_functional(build_functional('P86_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_ft97_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('FT97')
# Tab in, trailing newlines
sup.set_description(' FT97 GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' M. Filatov and W. Theil, Int. J. Quant. Chem., 62, 603-616, 1997\n')
# Add member functionals
sup.add_x_functional(build_functional('FT97B_X'))
sup.add_c_functional(build_functional('FT97_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_pbe_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('PBE')
# Tab in, trailing newlines
sup.set_description(' PBE GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996\n')
# Add member functionals
sup.add_x_functional(build_functional('PBE_X'))
sup.add_c_functional(build_functional('PBE_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_pbe0_superfunctional(name, npoints, deriv):
sup = build_pbe_superfunctional(name, npoints, deriv)
sup.set_name('PBE0')
sup.set_description(' PBE0 Hybrid GGA Exchange-Correlation Functional\n')
sup.set_citation(' Adamo et. al., J. Chem. Phys., 110(13), 6158, 1999\n')
sup.set_x_alpha(0.25)
return sup
[docs]def build_sogga_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('SOGGA')
# Tab in, trailing newlines
sup.set_description(' Second Order GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' Zhao et. al., J. Chem. Phys., 128(18), 184109, 2008\n')
# Add member functionals
sup.add_x_functional(build_functional('SOGGA_X'))
C = build_functional('PBE_C')
C.set_parameter('bet', 0.037526)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_b3lyp_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('B3LYP')
# Tab in, trailing newlines
sup.set_description(' B3LYP Hybrid-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994\n')
# Add member functionals
b3 = build_functional('B3_X')
b3.set_alpha(1.0)
sup.add_x_functional(b3)
lyp = build_functional('LYP_C')
lyp.set_alpha(0.81)
vwn = build_functional('VWN3RPA_C')
vwn.set_alpha(0.19)
sup.add_c_functional(vwn)
sup.add_c_functional(lyp)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.2)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_b3lyp5_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('B3LYP5')
# Tab in, trailing newlines
sup.set_description(' B3LYP5 Hybrid-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994\n')
# Add member functionals
b3 = build_functional('B3_X')
b3.set_alpha(1.0)
sup.add_x_functional(b3)
lyp = build_functional('LYP_C')
lyp.set_alpha(0.81)
vwn = build_functional('VWN5RPA_C')
vwn.set_alpha(0.19)
sup.add_c_functional(lyp)
sup.add_c_functional(vwn)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.2)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_b970_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('B97-0')
# Tab in, trailing newlines
sup.set_description(' B97-0 Hybrid-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' A.D. Becke, J. Chem. Phys., 107(20), 8554-8560, 1997\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('B97-0_X')
X.set_alpha(1.0 / 0.8057)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 0.8094)
X.set_parameter('B97_a1', 0.5073)
X.set_parameter('B97_a2', 0.7481)
C = build_functional('B_C')
C.set_name('B97-0_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.9454)
C.set_parameter('B97_os_a1', 0.7471)
C.set_parameter('B97_os_a2', -4.5961)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 0.1737)
C.set_parameter('B97_ss_a1', 2.3487)
C.set_parameter('B97_ss_a2', -2.4868)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.1943)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_b971_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('B97-1')
# Tab in, trailing newlines
sup.set_description(' B97-1 Hybrid-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' F.A. Hamprecht et. al., J. Chem. Phys., 109(15), 6264-6271, 1998\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('B97-1_X')
X.set_alpha(1.0 / 0.79)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 0.789518)
X.set_parameter('B97_a1', 0.573805)
X.set_parameter('B97_a2', 0.660975)
C = build_functional('B_C')
C.set_name('B97-1_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.955689)
C.set_parameter('B97_os_a1', 0.788552)
C.set_parameter('B97_os_a2', -5.47869)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 0.0820011)
C.set_parameter('B97_ss_a1', 2.71681)
C.set_parameter('B97_ss_a2', -2.87103)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.21)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_b972_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('B97-2')
# Tab in, trailing newlines
sup.set_description(' B97-2 Hybrid-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' P.J. Wilson et. al., J. Chem. Phys., 115(20), 9233-9242, 2001\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('B97-2_X')
X.set_alpha(1.0 / 0.79)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 0.827642)
X.set_parameter('B97_a1', 0.047840)
X.set_parameter('B97_a2', 1.761250)
C = build_functional('B_C')
C.set_name('B97-2_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.999849)
C.set_parameter('B97_os_a1', 1.40626)
C.set_parameter('B97_os_a2', -7.44060)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 0.585808)
C.set_parameter('B97_ss_a1', -0.691682)
C.set_parameter('B97_ss_a2', 0.394796)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.21)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_b97d_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('B97-D')
# Tab in, trailing newlines
sup.set_description(' B97-D Pure-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' S. Grimme, J. Comput. Chem., 27, 1787-1799, 2006\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('B97-D_X')
X.set_alpha(1.0)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 1.08662)
X.set_parameter('B97_a1', -0.52127)
X.set_parameter('B97_a2', 3.25429)
C = build_functional('B_C')
C.set_name('B97-D_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.69041)
C.set_parameter('B97_os_a1', 6.30270)
C.set_parameter('B97_os_a2', -14.9712)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 0.22340)
C.set_parameter('B97_ss_a1', -1.56208)
C.set_parameter('B97_ss_a2', 3.25429)
sup.add_x_functional(X)
sup.add_c_functional(C)
# => -D2 (s = 1.25) <= #
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 1.25))
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_hcth_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('HCTH')
# Tab in, trailing newlines
sup.set_description(' HCTH Pure-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' F.A. Hamprecht et. al., J. Chem. Phys., 109(15), 6264-6271\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('HCTH_X')
X.set_alpha(1.0)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 1.09320)
X.set_parameter('B97_a1', -0.744056)
X.set_parameter('B97_a2', 5.59920)
X.set_parameter('B97_a3', -6.78549)
X.set_parameter('B97_a4', 4.49357)
C = build_functional('B_C')
C.set_name('HCTH_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.729974)
C.set_parameter('B97_os_a1', 3.35287)
C.set_parameter('B97_os_a2', -11.5430)
C.set_parameter('B97_os_a3', 8.08564)
C.set_parameter('B97_os_a4', -4.47857)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 0.222601)
C.set_parameter('B97_ss_a1', -0.0338622)
C.set_parameter('B97_ss_a2', -0.0125170)
C.set_parameter('B97_ss_a3', -0.802496)
C.set_parameter('B97_ss_a4', 1.55396)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_hcth120_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('HCTH120')
# Tab in, trailing newlines
sup.set_description(' HCTH120 Pure-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' A.D. Boese, et. al., J. Chem. Phys., 112(4), 1670-1678, 2000\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('HCTH120_X')
X.set_alpha(1.0)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 1.09163)
X.set_parameter('B97_a1', -0.747215)
X.set_parameter('B97_a2', 5.07833)
X.set_parameter('B97_a3', -4.10746)
X.set_parameter('B97_a4', 1.17173)
C = build_functional('B_C')
C.set_name('HCTH120_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.514730)
C.set_parameter('B97_os_a1', 6.92982)
C.set_parameter('B97_os_a2', -24.7073)
C.set_parameter('B97_os_a3', 23.1098)
C.set_parameter('B97_os_a4', -11.3234)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 0.489508)
C.set_parameter('B97_ss_a1', -0.260699)
C.set_parameter('B97_ss_a2', 0.432917)
C.set_parameter('B97_ss_a3', -1.99247)
C.set_parameter('B97_ss_a4', 2.48531)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_hcth147_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('HCTH147')
# Tab in, trailing newlines
sup.set_description(' HCTH147 Pure-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' A.D. Boese, et. al., J. Chem. Phys., 112(4), 1670-1678, 2000\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('HCTH147_X')
X.set_alpha(1.0)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 1.09025)
X.set_parameter('B97_a1', -0.799194)
X.set_parameter('B97_a2', 5.57212)
X.set_parameter('B97_a3', -5.86760)
X.set_parameter('B97_a4', 3.04544)
C = build_functional('B_C')
C.set_name('HCTH147_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.542352)
C.set_parameter('B97_os_a1', 7.01464)
C.set_parameter('B97_os_a2', -28.3822)
C.set_parameter('B97_os_a3', 35.0329)
C.set_parameter('B97_os_a4', -20.4284)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 0.562576)
C.set_parameter('B97_ss_a1', 0.0171436)
C.set_parameter('B97_ss_a2', -1.30636)
C.set_parameter('B97_ss_a3', 1.05747)
C.set_parameter('B97_ss_a4', 0.885429)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_hcth407_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('HCTH407')
# Tab in, trailing newlines
sup.set_description(' HCTH407 Pure-GGA Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' A.D. Boese and N.C. Handy, J. Chem. Phys., 114(13), 5497-5503, 2001\n')
# Add member functionals
X = build_functional('B97_X')
X.set_name('HCTH407_X')
X.set_alpha(1.0)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 1.08184)
X.set_parameter('B97_a1', -0.518339)
X.set_parameter('B97_a2', 3.42562)
X.set_parameter('B97_a3', -2.62901)
X.set_parameter('B97_a4', 2.28855)
C = build_functional('B_C')
C.set_name('HCTH407_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 0.589076)
C.set_parameter('B97_os_a1', 4.42374)
C.set_parameter('B97_os_a2', -19.2218)
C.set_parameter('B97_os_a3', 42.5721)
C.set_parameter('B97_os_a4', -42.0052)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 1.18777)
C.set_parameter('B97_ss_a1', -2.40292)
C.set_parameter('B97_ss_a2', 5.61741)
C.set_parameter('B97_ss_a3', -9.17923)
C.set_parameter('B97_ss_a4', 6.24798)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_blypd_superfunctional(name, npoints, deriv):
sup = build_blyp_superfunctional(name, npoints, deriv)
sup.set_name('BLYP-D')
# => -D2 <= #
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 1.20))
return sup
[docs]def build_b3lypchg_superfunctional(name, npoints, deriv):
sup = build_b3lyp_superfunctional(name, npoints, deriv)
sup.set_name('B3LYP-CHG')
# => -D2 <= #
sup.set_dispersion(PsiMod.Dispersion.build('-CHG', 1.00))
return sup
[docs]def build_b3lypd_superfunctional(name, npoints, deriv):
sup = build_b3lyp_superfunctional(name, npoints, deriv)
sup.set_name('B3LYP-D')
# => -D2 <= #
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 1.05))
return sup
[docs]def build_b3lyp5d_superfunctional(name, npoints, deriv):
sup = build_b3lyp5_superfunctional(name, npoints, deriv)
sup.set_name('B3LYP5-D')
# => -D2 <= #
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 1.05))
return sup
[docs]def build_bp86d_superfunctional(name, npoints, deriv):
sup = build_bp86_superfunctional(name, npoints, deriv)
sup.set_name('BP86-D')
# => -D2 <= #
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 1.05))
return sup
[docs]def build_pbed_superfunctional(name, npoints, deriv):
sup = build_pbe_superfunctional(name, npoints, deriv)
sup.set_name('PBE-D')
# => -D2 <= #
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 0.75))
return sup
[docs]def build_wsvwn_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wSVWN')
# Tab in, trailing newlines
sup.set_description(' LSDA SR-XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' Adamson et. al., J. Comput. Chem., 20(9), 921-927, 1999\n')
# Add member functionals
sup.add_x_functional(build_functional('wS_X'))
sup.add_c_functional(build_functional('VWN3RPA_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wpbe_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wPBE')
# Tab in, trailing newlines
sup.set_description(' PBE SR-XC Functional (HJS Model)\n')
# Tab in, trailing newlines
sup.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# Add member functionals
sup.add_x_functional(build_functional('wPBE_X'))
sup.add_c_functional(build_functional('PBE_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.4)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wpbe0_superfunctional(name, npoints, deriv):
sup = build_wpbe_superfunctional(name, npoints, deriv)
sup.set_name('wPBE0')
sup.set_description(' PBE0 SR-XC Functional (HJS Model)\n')
sup.set_x_omega(0.3)
sup.set_x_alpha(0.25)
return sup
[docs]def build_wpbesol_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wPBEsol')
# Tab in, trailing newlines
sup.set_description(' PBEsol SR-XC Functional (HJS Model)\n')
# Tab in, trailing newlines
sup.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# Add member functionals
sup.add_x_functional(build_functional('wPBEsol_X'))
sup.add_c_functional(build_functional('PBE_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.4)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wpbesol0_superfunctional(name, npoints, deriv):
sup = build_wpbesol_superfunctional(name, npoints, deriv)
sup.set_name('wPBEsol0')
sup.set_description(' PBEsol0 SR-XC Functional (HJS Model)\n')
sup.set_x_omega(0.3)
sup.set_x_alpha(0.25)
return sup
[docs]def build_wblyp_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wBLYP')
# Tab in, trailing newlines
sup.set_description(' BLYP SR-XC Functional (HJS Model)\n')
# Tab in, trailing newlines
sup.set_citation(' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754 (2009)\n')
# Add member functionals
sup.add_x_functional(build_functional('wB88_X'))
sup.add_c_functional(build_functional('LYP_C'))
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wb97_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wB97')
# Tab in, trailing newlines
sup.set_description(' Parameterized LRC B97 GGA XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 128, 084106, 2008\n')
# Add member functionals
X = build_functional('wB97_X')
X.set_name('wB97_X')
X.set_alpha(1.0)
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 1.0)
X.set_parameter('B97_a1', 1.13116E0)
X.set_parameter('B97_a2', -2.74915E0)
X.set_parameter('B97_a3', 1.20900E1)
X.set_parameter('B97_a4', -5.71642E0)
C = build_functional('B_C')
C.set_name('wB97_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 1.0)
C.set_parameter('B97_os_a1', 3.99051E0)
C.set_parameter('B97_os_a2', -1.70066E1)
C.set_parameter('B97_os_a3', 1.07292E0)
C.set_parameter('B97_os_a4', 8.88211E0)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 1.0)
C.set_parameter('B97_ss_a1', -2.55352E0)
C.set_parameter('B97_ss_a2', 1.18926E1)
C.set_parameter('B97_ss_a3', -2.69452E1)
C.set_parameter('B97_ss_a4', 1.70927E1)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.4)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wb97x_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wB97X')
# Tab in, trailing newlines
sup.set_description(' Parameterized Hybrid LRC B97 GGA XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 128, 084106, 2008\n')
# Add member functionals
X = build_functional('wB97_X')
X.set_name('wB97X_X')
X.set_alpha(1.0 / (1.0 - 0.157706))
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 8.42294E-1)
X.set_parameter('B97_a1', 7.26479E-1)
X.set_parameter('B97_a2', 1.04760E0)
X.set_parameter('B97_a3', -5.70635E0)
X.set_parameter('B97_a4', 1.32794E1)
C = build_functional('B_C')
C.set_name('wB97X_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 1.0)
C.set_parameter('B97_os_a1', 2.37031E0)
C.set_parameter('B97_os_a2', -1.13995E1)
C.set_parameter('B97_os_a3', 6.58405E0)
C.set_parameter('B97_os_a4', -3.78132E0)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 1.0)
C.set_parameter('B97_ss_a1', -4.33879E0)
C.set_parameter('B97_ss_a2', 1.82308E1)
C.set_parameter('B97_ss_a3', -3.17430E1)
C.set_parameter('B97_ss_a4', 1.72901E1)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.4)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.157706)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wb97xd_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wB97X-D')
# Tab in, trailing newlines
sup.set_description(' Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion\n')
# Tab in, trailing newlines
sup.set_citation(' J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys., 10, 6615-6620, 2008\n')
# Add member functionals
alpha = 2.22036E-1;
omega = 0.2;
X = build_functional('wB97_X')
X.set_name('wB97X_X')
X.set_alpha(1.0 / (1.0 - alpha))
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 7.77964E-1) # Table 1: c_{x\sigma,0}
X.set_parameter('B97_a1', 6.61160E-1) # Table 1: c_{x\sigma,1}
X.set_parameter('B97_a2', 5.74541E-1) # Table 1: c_{x\sigma,2}
X.set_parameter('B97_a3', -5.25671E0) # Table 1: c_{x\sigma,3}
X.set_parameter('B97_a4', 1.16386E1) # Table 1: c_{x\sigma,4}
C = build_functional('B_C')
C.set_name('wB97X_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 1.0) # Table 1: c_{c\alpha\beta,0}
C.set_parameter('B97_os_a1', 1.79413E0) # Table 1: c_{c\alpha\beta,1}
C.set_parameter('B97_os_a2', -1.20477E1) # Table 1: c_{c\alpha\beta,2}
C.set_parameter('B97_os_a3', 1.40847E1) # Table 1: c_{c\alpha\beta,3}
C.set_parameter('B97_os_a4', -8.50809E0) # Table 1: c_{c\alpha\beta,4}
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 1.0) # Table 1: c_{c\sigma\sigma,0}
C.set_parameter('B97_ss_a1', -6.90539E0) # Table 1: c_{c\sigma\sigma,1}
C.set_parameter('B97_ss_a2', 3.13343E1) # Table 1: c_{c\sigma\sigma,2}
C.set_parameter('B97_ss_a3', -5.10533E1) # Table 1: c_{c\sigma\sigma,3}
C.set_parameter('B97_ss_a4', 2.64423E1) # Table 1: c_{c\sigma\sigma,4}
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(omega) # Table 1: omega
sup.set_c_omega(0.0)
sup.set_x_alpha(alpha) # Table 1: c_x
sup.set_c_alpha(0.0)
# => -D2 (CHG Damping Function) <= #
sup.set_dispersion(PsiMod.Dispersion.build('-CHG', 1.0))
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_m05_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('M05')
# Tab in, trailing newlines
sup.set_description(' Heavily Parameterized Hybrid Meta-GGA XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' Zhao et. al., J. Chem. Phys., 123, 161103, 2005\n')
# Add member functionals
X = build_functional('M_X')
X.set_name('M05_X')
X.set_alpha(1.0)
# LSDA Exchange type is Slater, no parameters
# GGA Exchange type is PBE, special parameters because Truhlar is lazy
C1 = 3.36116E-3
C2 = 4.49267E-3
K0 = 3.0 / 2.0 * math.pow(3.0 / (math.pi * 4.0), 1.0 / 3.0)
k0 = math.pow(6.0 * math.pi * math.pi, 1.0 / 3.0)
kp = C1 / (C2 * K0)
mu = 4.0 * k0 * k0 * kp * C2
X.set_parameter('PBE_kp', kp) # Different effective kp
X.set_parameter('PBE_mu', mu) # Different effective mu
# Meta Exchange type is insane mess of w power series expansion
X.set_parameter('Meta_a0', 1.0)
X.set_parameter('Meta_a1', 0.08151)
X.set_parameter('Meta_a2', -0.43956)
X.set_parameter('Meta_a3', -3.22422)
X.set_parameter('Meta_a4', 2.01819)
X.set_parameter('Meta_a5', 8.79431)
X.set_parameter('Meta_a6', -0.00295)
X.set_parameter('Meta_a7', 9.82029)
X.set_parameter('Meta_a8', -4.82351)
X.set_parameter('Meta_a9', -48.17574)
X.set_parameter('Meta_a10', 3.64802)
X.set_parameter('Meta_a11', 34.02248)
C = build_functional('M_C')
C.set_name('M05_C')
# LSDA Correlation type is PW92, no parameters
# GGA Correlation type is B97
C.set_parameter('B97_os_gamma', 0.0031 * 2.0)
C.set_parameter('B97_os_a0', 1.0)
C.set_parameter('B97_os_a1', 3.78569)
C.set_parameter('B97_os_a2', -14.15261)
C.set_parameter('B97_os_a3', -7.46589)
C.set_parameter('B97_os_a4', 17.94491)
C.set_parameter('B97_ss_gamma', 0.06)
C.set_parameter('B97_ss_a0', 1.0)
C.set_parameter('B97_ss_a1', 3.77344)
C.set_parameter('B97_ss_a2', -26.04463)
C.set_parameter('B97_ss_a3', 30.69913)
C.set_parameter('B97_ss_a4', -9.22695)
# Meta Correlation type is Becke metric, no parameters
# Add the functionals in
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.28) # Hartree-Fock exact exchange
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_m05_2x_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('M05-2X')
# Tab in, trailing newlines
sup.set_description(' Heavily Parameterized Hybrid Meta-GGA XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006\n')
# Add member functionals
X = build_functional('M_X')
X.set_name('M05_2X_X')
X.set_alpha(1.0)
# LSDA Exchange type is Slater, no parameters
# GGA Exchange type is PBE, special parameters because Truhlar is lazy
C1 = 3.36116E-3;
C2 = 4.49267E-3;
K0 = 3.0/2.0 * math.pow(3.0 / (math.pi * 4.0), 1.0/3.0);
k0 = math.pow(6.0 * math.pi * math.pi, 1.0/3.0) ;
kp = C1 / (C2 * K0);
mu = 4.0 * k0 * k0 * kp * C2;
X.set_parameter('PBE_kp', kp);
X.set_parameter('PBE_mu', mu);
# Meta Exchange type is insane mess of w power series expansion
X.set_parameter('Meta_a0' , 1.0)
X.set_parameter('Meta_a1' ,-0.56833)
X.set_parameter('Meta_a2' ,-1.30057)
X.set_parameter('Meta_a3' , 5.50070)
X.set_parameter('Meta_a4' , 9.06402)
X.set_parameter('Meta_a5' ,-32.21075)
X.set_parameter('Meta_a6' ,-23.73298)
X.set_parameter('Meta_a7' , 70.22996)
X.set_parameter('Meta_a8' , 29.88614)
X.set_parameter('Meta_a9' ,-60.25778)
X.set_parameter('Meta_a10',-13.22205)
X.set_parameter('Meta_a11', 15.23694)
C = build_functional('M_C')
C.set_name('M05_2X_C')
# LSDA Correlation type is PW92, no parameters
# GGA Correlation type is B97
C.set_parameter('B97_os_gamma', 0.0031 * 2.0)
C.set_parameter('B97_os_a0', 1.00000)
C.set_parameter('B97_os_a1', 1.09297)
C.set_parameter('B97_os_a2',-3.79171)
C.set_parameter('B97_os_a3', 2.82810)
C.set_parameter('B97_os_a4',-10.58909)
C.set_parameter('B97_ss_gamma', 0.06)
C.set_parameter('B97_ss_a0', 1.00000)
C.set_parameter('B97_ss_a1',-3.05430)
C.set_parameter('B97_ss_a2', 7.61854)
C.set_parameter('B97_ss_a3', 1.47665)
C.set_parameter('B97_ss_a4',-11.92365)
# Meta Correlation type is Becke metric, no parameters
# Add the functionals in
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.56) # Hartree-Fock exact exchange
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_dldf_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('dlDF')
# Tab in, trailing newlines
sup.set_description(' Dispersionless Hybrid Meta-GGA XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' Pernal et. al., Phys. Rev. Lett., 103, 263201, 2009\n')
# Add member functionals
X = build_functional('M_X')
X.set_name('dlDF_X')
X.set_alpha(1.0)
# LSDA Exchange type is Slater, no parameters
# GGA Exchange type is PBE
kp = 4.8827323
mu = 0.3511128
X.set_parameter('PBE_kp', kp);
X.set_parameter('PBE_mu', mu);
# Meta Exchange is a reparametrized truncation of Truhlar's functional
X.set_parameter('Meta_a0' , 1.0)
X.set_parameter('Meta_a1' ,-0.1637571)
X.set_parameter('Meta_a2' ,-0.1880028)
X.set_parameter('Meta_a3' ,-0.4490609)
X.set_parameter('Meta_a4' ,-0.0082359)
C = build_functional('M_C')
C.set_name('dlDF_C')
# LSDA Correlation type is PW92, no parameters
# GGA Correlation type is B97
C.set_parameter('B97_os_gamma', 0.0031 * 2.0)
C.set_parameter('B97_os_a0', 1.00000)
C.set_parameter('B97_os_a1', 5.9515308)
C.set_parameter('B97_os_a2',-11.1602877)
C.set_parameter('B97_ss_gamma', 0.06)
C.set_parameter('B97_ss_a0', 1.00000)
C.set_parameter('B97_ss_a1',-2.5960897)
C.set_parameter('B97_ss_a2', 2.2233793)
# Meta Correlation type is Becke metric, no parameters
# Add the functionals in
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.6144129) # Hartree-Fock exact exchange
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_dldfd09_superfunctional(name, npoints, deriv):
sup = build_dldf_superfunctional(name, npoints, deriv)
sup.set_name('dlDF+D09')
# => +D <= #
sup.set_dispersion(PsiMod.Dispersion.build('-DAS2009', 1.0)) # Does not have an s6, so set to 1.0
return sup
[docs]def build_dldfd_superfunctional(name, npoints, deriv):
sup = build_dldf_superfunctional(name, npoints, deriv)
sup.set_name('dlDF+D')
# => +D <= #
sup.set_dispersion(PsiMod.Dispersion.build('-DAS2010', 1.0)) # Does not have an s6, so set to 1.0
return sup
[docs]def build_hfd_superfunctional(name, npoints, deriv):
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
sup.set_name('HF+D')
sup.set_x_alpha(1.0)
# => +D <= #
sup.set_dispersion(PsiMod.Dispersion.build('-DAS2010', 1.0)) # Does not have an s6, so set to 1.0
sup.allocate()
return sup
[docs]def build_b2plyp_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('B2PLYP')
# Tab in, trailing newlines
sup.set_description(' B2PLYP Double Hybrid Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' S. Grimme, J. Chem. Phys., 124, 034108, 2006\n')
# Add member functionals
becke = build_functional('B88_X')
becke.set_alpha(1.0)
sup.add_x_functional(becke)
lyp = build_functional('LYP_C')
lyp.set_alpha(0.73)
sup.add_c_functional(lyp)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.53)
sup.set_c_alpha(0.27)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wb97x_2tqz_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wB97X-2(TQZ)')
# Tab in, trailing newlines
sup.set_description(' Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization)\n')
# Tab in, trailing newlines
sup.set_citation(' J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 131, 174105, 2009\n')
# Add member functionals
X = build_functional('wB97_X')
X.set_name('wB97X_X')
X.set_alpha(1.0 / (1.0 - 0.636158))
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 3.15503E-1)
X.set_parameter('B97_a1', 1.04772E0)
X.set_parameter('B97_a2', -2.33506E0)
X.set_parameter('B97_a3', 3.19909E0)
C = build_functional('B_C')
C.set_name('wB97X_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 5.18198E-1)
C.set_parameter('B97_os_a1', -5.85956E-1)
C.set_parameter('B97_os_a2', 4.27080E0)
C.set_parameter('B97_os_a3', -6.48897E0)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 9.08460E-1)
C.set_parameter('B97_ss_a1', -2.80936E0)
C.set_parameter('B97_ss_a2', 6.02676E0)
C.set_parameter('B97_ss_a3', -4.56981E0)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.636158)
sup.set_c_alpha(1.0)
sup.set_c_os_alpha(0.447105)
sup.set_c_ss_alpha(0.529319)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_wb97x_2lp_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('wB97X-2(LP)')
# Tab in, trailing newlines
sup.set_description(' Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization)\n')
# Tab in, trailing newlines
sup.set_citation(' J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 131, 174105, 2009\n')
# Add member functionals
X = build_functional('wB97_X')
X.set_name('wB97X_X')
X.set_alpha(1.0 / (1.0 - 0.678792))
X.set_parameter('B97_gamma', 0.004)
X.set_parameter('B97_a0', 2.51767E-1)
X.set_parameter('B97_a1', 1.57375E0)
X.set_parameter('B97_a2', -5.26624E0)
X.set_parameter('B97_a3', 6.74313E0)
C = build_functional('B_C')
C.set_name('wB97X_C')
C.set_parameter('B97_os_gamma', 0.006)
C.set_parameter('B97_os_a0', 5.53261E-1)
C.set_parameter('B97_os_a1', -1.16626E0)
C.set_parameter('B97_os_a2', 6.84409E0)
C.set_parameter('B97_os_a3', -8.90640E0)
C.set_parameter('B97_ss_gamma', 0.2)
C.set_parameter('B97_ss_a0', 1.15698E0)
C.set_parameter('B97_ss_a1', -3.31669E0)
C.set_parameter('B97_ss_a2', 6.27265E0)
C.set_parameter('B97_ss_a3', -4.51464E0)
sup.add_x_functional(X)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.3)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.678792)
sup.set_c_alpha(1.0)
sup.set_c_os_alpha(0.477992)
sup.set_c_ss_alpha(0.581569)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_pbe0_2_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('PBE0-2')
# Tab in, trailing newlines
sup.set_description(' PBE0-2 Double Hydrid Exchange-Correlation Functional\n')
# Tab in, trailing newlines
sup.set_citation(' J. Chai, Chem. Phys. Lett., 538, 121-125, 2012\n')
# Add member functionals
X = build_functional('PBE_X')
X.set_alpha(1.0)
sup.add_x_functional(X)
C = build_functional('PBE_C')
C.set_alpha(0.5)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.793701)
sup.set_c_alpha(0.5)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_dsd_blyp_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('DSD-BLYP')
# Tab in, trailing newlines
sup.set_description(' DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' S. Kozuch, Phys. Chem. Chem. Phys., 13, 20104, 2011\n')
# Add member functionals
X = build_functional('B88_X')
X.set_alpha(1.0)
sup.add_x_functional(X)
C = build_functional('LYP_C')
C.set_alpha(0.55)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.71)
sup.set_c_alpha(1.0)
sup.set_c_os_alpha(0.46)
sup.set_c_ss_alpha(0.43)
# => -D2 <=
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 0.35))
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_dsd_pbep86_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('DSD-PBEP86')
# Tab in, trailing newlines
sup.set_description(' DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2)\n')
# Tab in, trailing newlines
sup.set_citation(' S. Kozuch, Phys. Chem. Chem. Phys., 13, 20104, 2011\n')
# Add member functionals
X = build_functional('PBE_X')
X.set_alpha(1.0)
sup.add_x_functional(X)
C = build_functional('P86_C')
C.set_alpha(0.45)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.68)
sup.set_c_alpha(1.0)
sup.set_c_ss_alpha(0.23)
sup.set_c_os_alpha(0.51)
# => -D2 <=
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 0.29))
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_dsd_pbepbe_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
# No spaces, keep it short and according to convention
sup.set_name('DSD-PBEPBE')
# Tab in, trailing newlines
sup.set_description(' DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional\n')
# Tab in, trailing newlines
sup.set_citation(' S. Kozuch, Phys. Chem. Chem. Phys., 13, 20104, 2011\n')
# Add member functionals
X = build_functional('PBE_X')
X.set_alpha(1.0)
sup.add_x_functional(X)
C = build_functional('PBE_C')
C.set_alpha(0.51)
sup.add_c_functional(C)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.66)
sup.set_c_alpha(1.0)
sup.set_c_ss_alpha(0.12)
sup.set_c_os_alpha(0.53)
# => -D2 <=
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 0.42))
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
[docs]def build_b2plypd_superfunctional(name, npoints, deriv):
sup = build_b2plyp_superfunctional(name, npoints, deriv)
sup.set_name('B2PLYP-D')
# => -D2 <= #
sup.set_dispersion(PsiMod.Dispersion.build('-D2', 0.55))
return sup
[docs]def build_primitive_superfunctional(name, npoints, deriv):
# Call this first
sup = PsiMod.SuperFunctional.blank()
sup.set_max_points(npoints)
sup.set_deriv(deriv)
# => User-Customization <= #
key = name.upper()
fun = build_functional(key)
# No spaces, keep it short and according to convention
sup.set_name(key)
# Tab in, trailing newlines
sup.set_description(fun.description())
# Tab in, trailing newlines
sup.set_citation(fun.citation())
# Add member functionals
if (key[-1] == 'X'):
sup.add_x_functional(fun)
else:
sup.add_c_functional(fun)
# Set GKS up after adding functionals
sup.set_x_omega(0.0)
sup.set_c_omega(0.0)
sup.set_x_alpha(0.0)
sup.set_c_alpha(0.0)
# => End User-Customization <= #
# Call this last
sup.allocate()
return sup
# Superfunctional lookup table
superfunctionals = {
's_x' : build_primitive_superfunctional,
'b88_x' : build_primitive_superfunctional,
'b3_x' : build_primitive_superfunctional,
'pbe_x' : build_primitive_superfunctional,
'rpbe_x' : build_primitive_superfunctional,
'sogga_x' : build_primitive_superfunctional,
'pbesol_x' : build_primitive_superfunctional,
'pw91_x' : build_primitive_superfunctional,
'ws_x' : build_ws_x_superfunctional,
'wpbe_x' : build_wpbe_x_superfunctional,
'wpbesol_x' : build_wpbesol_x_superfunctional,
'wb88_x' : build_wb88_x_superfunctional,
'lyp_c' : build_primitive_superfunctional,
'ft97b_x' : build_primitive_superfunctional,
'pz81_c' : build_primitive_superfunctional,
'p86_c' : build_primitive_superfunctional,
'pw91_c' : build_primitive_superfunctional,
'pw92_c' : build_primitive_superfunctional,
'pbe_c' : build_primitive_superfunctional,
'ft97_c' : build_primitive_superfunctional,
'vwn5rpa_c' : build_primitive_superfunctional,
'vwn5_c' : build_primitive_superfunctional,
'vwn3rpa_c' : build_primitive_superfunctional,
'vwn3_c' : build_primitive_superfunctional,
'svwn' : build_svwn_superfunctional,
'blyp' : build_blyp_superfunctional,
'bp86' : build_bp86_superfunctional,
'pw91' : build_pw91_superfunctional,
'pbe' : build_pbe_superfunctional,
'ft97' : build_ft97_superfunctional,
'b3lyp' : build_b3lyp_superfunctional,
'b3lyp5' : build_b3lyp5_superfunctional,
'pbe0' : build_pbe0_superfunctional,
'b97-0' : build_b970_superfunctional,
'b97-1' : build_b971_superfunctional,
'b97-2' : build_b972_superfunctional,
'hcth' : build_hcth_superfunctional,
'hcth120' : build_hcth120_superfunctional,
'hcth147' : build_hcth147_superfunctional,
'hcth407' : build_hcth407_superfunctional,
'blyp-d' : build_blypd_superfunctional,
'pbe-d' : build_pbed_superfunctional,
'bp86-d' : build_bp86d_superfunctional,
'b97-d' : build_b97d_superfunctional,
'b3lyp-d' : build_b3lypd_superfunctional,
'b3lyp-chg' : build_b3lypchg_superfunctional,
'b3lyp5-d' : build_b3lyp5d_superfunctional,
'wsvwn' : build_wsvwn_superfunctional,
'wpbe' : build_wpbe_superfunctional,
'wpbe0' : build_wpbe0_superfunctional,
'wpbesol' : build_wpbesol_superfunctional,
'wpbesol0' : build_wpbesol0_superfunctional,
'wblyp' : build_wblyp_superfunctional,
'wb97' : build_wb97_superfunctional,
'wb97x' : build_wb97x_superfunctional,
'wb97x-d' : build_wb97xd_superfunctional,
'm05' : build_m05_superfunctional,
'm05-2x' : build_m05_2x_superfunctional,
'dldf' : build_dldf_superfunctional,
'dldf+d09' : build_dldfd09_superfunctional,
'dldf+d' : build_dldfd_superfunctional,
'hf+d' : build_hfd_superfunctional,
'sogga' : build_sogga_superfunctional,
'b2plyp' : build_b2plyp_superfunctional,
'b2plyp-d' : build_b2plypd_superfunctional,
'wb97x-2(tqz)' : build_wb97x_2tqz_superfunctional,
'wb97x-2(lp)' : build_wb97x_2lp_superfunctional,
'pbe0-2' : build_pbe0_2_superfunctional,
'dsd-blyp' : build_dsd_blyp_superfunctional,
'dsd-pbep86' : build_dsd_pbep86_superfunctional,
'dsd-pbepbe' : build_dsd_pbepbe_superfunctional,
}
[docs]def build_superfunctional(alias, npoints, deriv):
name = alias.lower()
return superfunctionals[name](name, npoints, deriv)
[docs]def superfunctional_list():
val = []
for key in superfunctionals.keys():
val.append(superfunctionals[key](key, 1, 1))
return val
[docs]def test_ccl_functional(functional, ccl_functional):
check = True
if (not os.path.exists('data_pt_%s.html' % (ccl_functional))):
os.system('wget ftp://ftp.dl.ac.uk/qcg/dft_library/data_pt_%s.html' % ccl_functional)
fh = open('data_pt_%s.html' % (ccl_functional))
lines = fh.readlines()
fh.close()
points = []
point = {}
rho_line = re.compile(r'^\s*rhoa=\s*(-?\d+\.\d+E[+-]\d+)\s*rhob=\s*(-?\d+\.\d+E[+-]\d+)\s*sigmaaa=\s*(-?\d+\.\d+E[+-]\d+)\s*sigmaab=\s*(-?\d+\.\d+E[+-]\d+)\s*sigmabb=\s*(-?\d+\.\d+E[+-]\d+)\s*')
val_line = re.compile(r'^\s*(\w*)\s*=\s*(-?\d+\.\d+E[+-]\d+)')
aliases = { 'zk' : 'v',
'vrhoa' : 'v_rho_a',
'vrhob' : 'v_rho_b',
'vsigmaaa' : 'v_gamma_aa',
'vsigmaab' : 'v_gamma_ab',
'vsigmabb' : 'v_gamma_bb',
'v2rhoa2' : 'v_rho_a_rho_a',
'v2rhoab' : 'v_rho_a_rho_b',
'v2rhob2' : 'v_rho_b_rho_b',
'v2rhoasigmaaa' : 'v_rho_a_gamma_aa',
'v2rhoasigmaab' : 'v_rho_a_gamma_ab',
'v2rhoasigmabb' : 'v_rho_a_gamma_bb',
'v2rhobsigmaaa' : 'v_rho_b_gamma_aa',
'v2rhobsigmaab' : 'v_rho_b_gamma_ab',
'v2rhobsigmabb' : 'v_rho_b_gamma_bb',
'v2sigmaaa2' : 'v_gamma_aa_gamma_aa',
'v2sigmaaaab' : 'v_gamma_aa_gamma_ab',
'v2sigmaaabb' : 'v_gamma_aa_gamma_bb',
'v2sigmaab2' : 'v_gamma_ab_gamma_ab',
'v2sigmaabbb' : 'v_gamma_ab_gamma_bb',
'v2sigmabb2' : 'v_gamma_bb_gamma_bb',
}
for line in lines:
mobj = re.match(rho_line, line)
if (mobj):
if len(point):
points.append(point)
point = {}
point['rho_a'] = float(mobj.group(1))
point['rho_b'] = float(mobj.group(2))
point['gamma_aa'] = float(mobj.group(3))
point['gamma_ab'] = float(mobj.group(4))
point['gamma_bb'] = float(mobj.group(5))
continue
mobj = re.match(val_line, line)
if (mobj):
point[aliases[mobj.group(1)]] = float(mobj.group(2))
points.append(point)
N = len(points)
rho_a = PsiMod.Vector(N)
rho_b = PsiMod.Vector(N)
gamma_aa = PsiMod.Vector(N)
gamma_ab = PsiMod.Vector(N)
gamma_bb = PsiMod.Vector(N)
tau_a = PsiMod.Vector(N)
tau_b = PsiMod.Vector(N)
index = 0
for point in points:
rho_a[index] = point['rho_a']
rho_b[index] = point['rho_b']
gamma_aa[index] = point['gamma_aa']
gamma_ab[index] = point['gamma_ab']
gamma_bb[index] = point['gamma_bb']
index = index + 1
super = build_superfunctional(functional, N, 1)
super.test_functional(rho_a, rho_b, gamma_aa, gamma_ab, gamma_bb, tau_a, tau_b)
v = super.value('V')
v_rho_a = super.value('V_RHO_A')
v_rho_b = super.value('V_RHO_B')
v_gamma_aa = super.value('V_GAMMA_AA')
v_gamma_ab = super.value('V_GAMMA_AB')
v_gamma_bb = super.value('V_GAMMA_BB')
if not v_gamma_aa:
v_gamma_aa = tau_a
v_gamma_ab = tau_a
v_gamma_bb = tau_a
tasks = ['v', 'v_rho_a', 'v_rho_b', 'v_gamma_aa', 'v_gamma_ab', 'v_gamma_bb']
mapping = {
'v': v,
'v_rho_a': v_rho_a,
'v_rho_b': v_rho_b,
'v_gamma_aa': v_gamma_aa,
'v_gamma_ab': v_gamma_ab,
'v_gamma_bb': v_gamma_bb,
}
super.print_detail(3)
index = 0
for point in points:
PsiMod.print_out('rho_a= %11.3E, rho_b= %11.3E, gamma_aa= %11.3E, gamma_ab= %11.3E, gamma_bb= %11.3E\n' % (rho_a[index], rho_b[index], gamma_aa[index], gamma_ab[index], gamma_bb[index]))
for task in tasks:
v_ref = point[task]
v_obs = mapping[task][index]
delta = v_obs - v_ref
if (v_ref == 0.0):
epsilon = 0.0
else:
epsilon = abs(delta / v_ref)
if (epsilon < 1.0E-11):
passed = 'PASSED'
else:
passed = 'FAILED'
check = False
PsiMod.print_out('\t%-15s %24.16E %24.16E %24.16E %24.16E %6s\n' % (task, v_ref, v_obs, delta, epsilon, passed))
index = index + 1
PsiMod.print_out('\n')
return check