#Transform 2 electron integral to MO Basis#
##--------------------------------------------------------------##
if inp.integral_trans == 'incore':
twoelecint_1 = np.einsum('zs,wxyz->wxys',hf_mo_coeff,v2e)
twoelecint_2 = np.einsum('yr,wxys->wxrs',hf_mo_coeff,twoelecint_1)
twoelecint_3 = np.einsum('xq,wxrs->wqrs',hf_mo_coeff,twoelecint_2)
twoelecint_mo = np.einsum('wp,wqrs->pqrs',hf_mo_coeff,twoelecint_3)
twoelecint_1 = None
twoelecint_2 = None
twoelecint_3 = None
if inp.integral_trans == 'outcore':
ao2mo.outcore.full(mol,hf_mo_coeff,'2eint.h5',aosym='s4',max_memory=8000,verbose=2)
with load('2eint.h5') as twoelecint_mo:
twoelecint_mo = ao2mo.restore(1,twoelecint_mo,nao)
##--------------------------------------------------------------##
#Verify integrals#
##--------------------------------------------------------------##
E_scf_mo_1 = 0
E_scf_mo_2 = 0
E_scf_mo_3 = 0
for i in range(0,n):
E_scf_mo_1 += oneelecint_mo[i][i]
for i in range(0,n):
for j in range(0,n):
E_scf_mo_2 += 2*twoelecint_mo[i][i][j][j] - twoelecint_mo[i][j][i][j]
return full(eri_or_mol, mo_coeffs, *args, **kwargs)
else:
return general(eri_or_mol, mo_coeffs, *args, **kwargs)
if __name__ == '__main__':
from pyscf import scf
from pyscf import gto
from pyscf.ao2mo import addons
mol = gto.M(
verbose = 0,
atom = [
["O" , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]],
basis = 'ccpvdz')
mf = scf.RHF(mol)
mf.scf()
eri0 = full(mf._eri, mf.mo_coeff)
mos = (mf.mo_coeff,)*4
print(numpy.allclose(eri0, full(mol, mf.mo_coeff)))
print(numpy.allclose(eri0, general(mf._eri, mos)))
print(numpy.allclose(eri0, general(mol, mos)))
with load(full(mol, mf.mo_coeff, 'h2oeri.h5', dataname='dat1'), 'dat1') as eri1:
print(numpy.allclose(eri0, eri1))
with load(general(mol, mos, 'h2oeri.h5', dataname='dat1'), 'dat1') as eri1:
print(numpy.allclose(eri0, eri1))
'''2-electron integrals in AO basis'''
return mol.intor('int2e', aosym='s4')
get_mo_eri = general
if __name__ == '__main__':
from pyscf import scf
from pyscf import gto
from pyscf.ao2mo import addons
mol = gto.M(
verbose = 0,
atom = [
["O" , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]],
basis = 'ccpvdz')
mf = scf.RHF(mol)
mf.scf()
eri0 = full(mf._eri, mf.mo_coeff)
mos = (mf.mo_coeff,)*4
print(numpy.allclose(eri0, full(mol, mf.mo_coeff)))
print(numpy.allclose(eri0, general(mf._eri, mos)))
print(numpy.allclose(eri0, general(mol, mos)))
with load(full(mol, mf.mo_coeff, 'h2oeri.h5', dataname='dat1'), 'dat1') as eri1:
print(numpy.allclose(eri0, eri1))
with load(general(mol, mos, 'h2oeri.h5', dataname='dat1'), 'dat1') as eri1:
print(numpy.allclose(eri0, eri1))