[dimer_atom, (0.000000, 0.000000, -b / 2)],
[dimer_atom, (0.000000, 0.000000, b / 2)],
],
basis={
dimer_atom: 'ccpvdz',
},
symmetry=1)
# Create HF molecule
mf = scf.RHF(mol)
mf.conv_tol = 1e-9
mf.scf()
# Calculate energy of the molecules with frozen core.
# Active spaces chosen to reflect valence active space.
#mch = shci.SHCISCF( mf, norb, nelec ).state_average_([0.333333, 0.33333, 0.33333])
mch = shci.SHCISCF(mf, norb, nelec).state_average_([0.5, 0.5])
mch.fcisolver.sweep_iter = [0, 3]
mch.fcisolver.sweep_epsilon = [1.e-3, 1.e-4]
mch.kernel()
print "Total Time: ", time.time() - t0
# File cleanup
os.system("rm *.bkp")
os.system("rm *.txt")
os.system("rm shci.e")
os.system("rm *.dat")
os.system("rm FCIDUMP")
os.system("rm tmp*")
'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),
'E1uy': (1, 1)
}
solver2.prefix = "solver2"
solver2.epsilon2 = 1.e-7
solver2.stochastic = False
mycas = shci.SHCISCF(myhf, 8, 8)
mcscf.state_average_mix_(mycas, [solver1, solver2], numpy.ones(2) / 2)
mycas.kernel()
print "Total Time: ", time.time() - t0
# File cleanup
os.system("rm *.bkp")
os.system("rm *.txt")
os.system("rm shci.e")
os.system("rm *.dat")
os.system("rm FCIDUMP")
# Create HF molecule mf = scf.RHF(mol) mf.conv_tol = 1e-9 mf.scf() # Number of orbital and electrons norb = 8 nelec = 12 dimer_atom = 'O' mc = mcscf.CASSCF(mf, norb, nelec) e_CASSCF = mc.mc1step()[0] # Create SHCI molecule for just variational opt. # Active spaces chosen to reflect valence active space. mch = shci.SHCISCF(mf, norb, nelec) mch.fcisolver.mpiprefix = 'mpirun -np 8' # Turns on mpi if none set in # settings.py. mch.fcisolver.nPTiter = 0 # Turn off perturbative calc. mch.fcisolver.sweep_iter = [0, 3] # Setting large epsilon1 thresholds highlights improvement from perturbation. mch.fcisolver.sweep_epsilon = [1e-3, 0.5e-3] e_noPT = mch.mc1step()[0] # Run a single SHCI iteration with perturbative correction. mch.fcisolver.stochastic = False # Turns on deterministic PT calc. mch.fcisolver.epsilon2 = 1e-8 shci.writeSHCIConfFile(mch.fcisolver, [nelec / 2, nelec / 2], False) shci.executeSHCI(mch.fcisolver) # Open and get the energy from the binary energy file shci.e.