def __init__(self, mol, mints):
uhf = UHF(mol, mints)
uhf.compute_energy()
self.g = transform_tei(
uhf.g, uhf.C
) # antisymmetrized two-electron integrals, spin-orbital (MO) basis
self.uhf = uhf
def __init__(self, mol, mints):
uhf = UHF(mol, mints)
uhf.compute_energy()
nbf = uhf.nbf
self.nocc = uhf.nocc
self.nvirtual = 2 * nbf - self.nocc
self.ndet = self.nvirtual * self.nocc
self.E0 = uhf.E
self.e = uhf.e
self.C = uhf.C
self.g = uhf.g
def __init__(self,options): self.options = options self.Ec = 0.0 uhf = UHF(options) self.E0 = uhf.computeEnergy() self.nocc = uhf.nelec self.norb = uhf.norb self.mol = uhf.mol self.e = uhf.e self.C = uhf.C self.uhf = uhf self.df = int( options['MP2']['df'] ) self.GMO = self.transformTEI( uhf.G, uhf.C )
def __init__(self, options):
self.conv = 10**(-int(options['CEPA0']['conv']))
self.tConv = 10**(-int(options['CEPA0']['t_conv']))
self.maxiter = int(options['CEPA0']['max_iter'])
self.options = options
uhf = UHF(options)
mp2 = MP2(options)
self.E0 = uhf.computeEnergy()
self.uhf = uhf
self.mp2 = mp2
self.t = np.zeros((uhf.nelec, uhf.nelec, uhf.nvirt, uhf.nvirt))
self.Ec = 0.0
def __init__(self, options):
self.conv = 10**(-int(options['CCD']['conv']))
self.tConv = 10**(-int(options['CCD']['t_conv']))
self.maxiter = int(options['CCD']['max_iter'])
self.options = options
uhf = UHF(options)
mp2 = MP2(options)
self.E0 = uhf.computeEnergy()
self.e = uhf.e
self.Ec = 0.0
self.nocc = uhf.nelec
self.nvirt = uhf.norb - uhf.nelec
self.GMO = mp2.transformTEI(uhf.G, uhf.C)
self.t = np.zeros((self.nocc, self.nocc, self.nvirt, self.nvirt))
def __init__(self, mol, mints):
"""
Create a class to compute ccd energy
"""
uhf = UHF(mol, mints)
uhf.compute_energy()
# import from uhf
self.e, self.C, self.G = uhf.e, uhf.C, uhf.g
self.maxiter, self.conv = uhf.maxiter, uhf.conv
self.nbf, self.nocc = uhf.nbf, uhf.nocc
self.nvirt = 2 * self.nbf - self.nocc
self.Ec = 0.0
self.t = np.zeros((self.nocc, self.nocc, self.nvirt, self.nvirt))
def __init__(self, options):
uhf = UHF(options)
uhf.computeEnergy()
self.nocc = uhf.nocc
self.nvirt = uhf.norb - self.nocc
self.E0 = uhf.E
self.e = uhf.e
mp2 = MP2(options)
self.GMO = mp2.transformTEI(uhf.G, uhf.C)
print("-----------------------------------")
print("| Output for CI Singles Procedure |")
print("-----------------------------------")
print("\n @UHF Energy: %f" % uhf.E)
def __init__(self, options):
self.options = options
self.Ec = 0.0
uhf = UHF(options)
self.E0 = uhf.computeEnergy()
self.nocc = uhf.nocc
self.norb = uhf.norb
self.mol = uhf.mol
self.e = uhf.e
self.C = uhf.C
self.uhf = uhf
self.df = int(options['MP2']['df'])
self.G = uhf.G - uhf.G.transpose((0, 1, 3, 2))
self.Gmo = self.transformTEI(uhf.G, uhf.C)
self.dfBasisName = ""
def __init__(self, options):
uhf = UHF(options)
self.E0 = uhf.computeEnergy()
self.e = uhf.e
self.C = uhf.C
self.nocc = uhf.nelec
self.norb = uhf.norb
self.uhf = uhf
df = int(options['MP2']['df'])
if df:
dfBasisName = options['DEFAULT']['df_basis']
dfBasis = psi4.core.BasisSet.build(uhf.mol,
"DF_BASIS_MP2",
dfBasisName,
puream=0)
self.G = self.densityFit(options, dfBasis)
else:
self.G = self.transformTEI(uhf.G, uhf.C)
def spin_block_oei(hao):
hao = la.block_diag(hao,hao)
return hao
def int_trans_oei(hao, C):
return np.einsum('pQ, pP -> PQ',
np.einsum('pq, qQ -> pQ', hao, C),C)
def int_trans(gao, C):
return np.einsum('pQRS, pP -> PQRS',
np.einsum('pqRS, qQ -> pQRS',
np.einsum('pqrS, rR -> pqRS',
np.einsum('pqrs, sS -> pqrS', gao, C),C),C),C)
if __name__ == '__main__':
uhf = UHF('Options1.ini')
uhf.get_energy()
omp2 = OMP2(uhf)
omp2.get_energy()
psi4.set_options({'basis':'sto-3g',
'scf_type': 'pk',
'MP2_type' : 'conv',
'puream' : False,
'reference': 'uhf',
'guess' : 'core',
'e_convergence' : 1e-10})
#psi4.energy('omp2')
def int_trans_1(gao, C):
return np.einsum('pqrs, pP, qQ, rR, sS -> PQRS', gao, C, C, C, C)
def int_trans_2(gao, C1, C2, C3, C4):
return np.einsum(
'pQRS, pP -> PQRS',
np.einsum(
'pqRS, qQ -> pQRS',
np.einsum('pqrS, rR -> pqRS', np.einsum('pqrs, sS -> pqrS', gao,
C1), C2), C3), C4)
def int_trans_df(b_pqP, C):
a = np.einsum('pqP,pi -> iqP', b_pqP, C)
return np.einsum('iqP,qa -> iaP', a, C)
if __name__ == '__main__':
uhf = UHF('Options.ini')
uhf.get_energy()
cepa0 = CEPA0(uhf)
if cepa0.den_fit == 1:
cepa0.get_energy()
cepa0.get_energy_df()
else:
cepa0.get_energy()
b - 1]
if b >= 2:
I[a, b] += (b - 1) / (2 * alpha) * I[a, b - 2]
xyz.append(I)
return xyz
if __name__ == '__main__':
config = configparser.ConfigParser()
config.read('Options.ini')
mol = psi4.geometry(config['DEFAULT']['molecule'])
basis = psi4.core.BasisSet.build(mol,
'BASIS',
config['DEFAULT']['basis'],
puream=0)
mints = psi4.core.MintsHelper(basis)
scf = config['SCF']
maxit = scf['max_iter']
conv = scf['conv']
uhf = UHF(mol, mints, maxit, conv)
integrals = Integrals(basis, mol, uhf)
#print( integrals.computeOverlap() - uhf.S)
#print( integrals.computeKinetic() - uhf.T )
print("Dipole moment= ", integrals.computeDipole())
import psi4
import numpy as np
import sys
import scipy.linalg as la
sys.path.insert(0, '../../5/bz3wp')
from uhf import UHF
class CCD:
def __init__(self, uhf): # getting class variables from UHF
self.e = uhf.e # UHF orbital energies
self.E0 = uhf.E_SCF # UHF energy
self.nocc = uhf.nocc # number of occupied orbitals
self.nto = uhf.nto # total number of spin orbitals
self.vir = self.nto - self.nocc # number of virtual orbitals
self.ndet = self.nocc*self.vir
self.C = uhf.C # MO coefficients
# testing
if __name__=='__main__':
uhf = UHF('../../5/bz3wp/Options.ini')
uhf.get_energy()
g = self.gmo
o = slice(None, self.nocc)
v = slice(self.nocc, None)
w0 = g[o, o, v, v]
w1 = 1 / 2 * np.einsum('abcd,ijcd->ijab', g[v, v, v, v], t)
w2 = 1 / 2 * np.einsum('klij,klab->ijab', g[o, o, o, o], t)
w3 = np.einsum('akic,jkbc->ijab', g[v, o, o, v], t)
w3 += -w3.transpose(
(0, 1, 3, 2)) - w3.transpose(1, 0, 2, 3) - w3.transpose(
(1, 0, 3, 2))
w4 = np.einsum('klcd,ijac,klbd->ijab', g[o, o, v, v], t, t)
w4 += -w4.transpose((0, 1, 3, 2))
w5 = 1 / 2 * np.einsum('klcd,ikab,jlcd->ijab', g[o, o, v, v], t, t)
w5 += w5.transpose((1, 0, 2, 3))
w6 = 1 / 4 * np.einsum('klcd,ijcd,klab->ijab', g[o, o, v, v], t, t)
w7 = 1 / 4 * np.einsum('klcd,ikac,jlbd->ijab', g[o, o, v, v], t, t)
w7 += w7.transpose((1, 0, 2, 3))
return w0 + w1 + w2 + w3 + w4 + w5 + w6 + w7
if __name__ == "__main__":
import sys
sys.path.insert(0, '../../5/jevandezande')
from uhf import UHF
uhf = UHF('../../3/jevandezande/Options.ini')
uhf.energy()
ccd = CCD(uhf)
ccd.energy()
ccd.plot_convergence()
def int_trans_1(gao, C):
return np.einsum('pqrs, pP, qQ, rR, sS -> PQRS', gao, C, C, C, C)
def int_trans_2(gao, C):
return np.einsum(
'pQRS, pP -> PQRS',
np.einsum(
'pqRS, qQ -> pQRS',
np.einsum('pqrS, rR -> pqRS', np.einsum('pqrs, sS -> pqrS', gao,
C), C), C), C)
if __name__ == '__main__':
uhf = UHF('Optionsoooh.ini')
uhf.get_energy()
mp2 = MP2(uhf)
mp2.get_energy()
psi4.set_options({
'basis': 'sto-3g',
'scf_type': 'pk',
'MP2_type': 'conv',
'puream': False,
'reference': 'uhf',
'guess': 'core',
'e_convergence': 1e-10
})
psi4.energy('mp2')