import os
from pyscf import gto, scf, ao2mo, mcscf, tools, fci
from pyscf.future.shciscf import shci, settings
alpha = 0.007297351
mol = gto.M(atom='C 0 0 0; C 0 0 1.3119',
basis='cc-pvqz',
verbose=5,
symmetry=1,
spin=2)
myhf = scf.RHF(mol)
myhf.kernel()
##USE SHCISCF
solver1 = shci.SHCI(mol)
solver1.irrep_nelec = {
'A1g': (2, 1),
'A1u': (1, 1),
'E1ux': (1, 1),
'E1uy': (1, 0)
}
solver1.prefix = "solver1"
solver1.epsilon2 = 1.e-7
solver1.stochastic = False
solver2 = shci.SHCI(mol)
solver2.irrep_nelec = {
'A1g': (2, 1),
'A1u': (1, 1),
'E1ux': (1, 0),
#!/usr/bin/python
import numpy
import math
from pyscf import gto, scf, ao2mo, mcscf, tools, fci
from pyscf.future.shciscf import shci, settings
mol = gto.M(
atom = 'C 0 0 0; C 0 0 1.6',
basis = 'cc-pvdz',
verbose=4,
symmetry=1,
spin = 0)
myhf = scf.RHF(mol)
myhf.kernel()
myhf.analyze()
mycas = mcscf.CASSCF(myhf, 26, 8)
mycas.fcisolver = shci.SHCI(mol)
mycas.fcisolver.useExtraSymm = False
mycas.fcisolver.sweep_iter = [ 0 ]
mycas.fcisolver.sweep_epsilon = [ 1e9 ]
mycas.max_cycle_macro = 0
e_noPT = mycas.mc2step()[0]
exit(0)
