def make_nevpt_object(self, dirname=None):
# dirname None implies exact solve, i.e. no NECI invokation to supply RDMs
mol = self.get_mol_obj()
m = scf.RHF(mol)
m.conv_tol = 1e-10
if dirname is not None:
try:
casci = mcscf.CASCI(m, self.ncas, self.nelecas)
pyscf_serializer.selective_deserialize(
casci, pfile='{}/casci.pkl'.format(dirname))
casci.fcisolver = fciqmcscf.FCIQMCCI(mol)
casci.fcisolver.dirname = dirname
except IOError:
m.kernel()
m.analyze(with_meta_lowdin=0)
casci = mcscf.CASCI(m, self.ncas, self.nelecas)
casci.fcisolver = fciqmcscf.FCIQMCCI(mol)
casci.fcisolver.only_ints = True
try:
casci.kernel()
except TypeError:
pass
pyscf_serializer.selective_serialize(
casci, ['mo_coeff', '_scf.mo_occ', '_scf.mo_coeff'],
pfile='{}/casci.pkl'.format(dirname))
if not os.path.abspath(dirname) == os.path.abspath('.'):
shutil.move('FCIDUMP', dirname)
return
else:
m.kernel()
casci = mcscf.CASCI(m, self.ncas, self.nelecas)
casci.kernel()
return mrpt.NEVPT(casci)
def test_mc2step_6o6e_fciqmc(self):
mc = mcscf.CASSCF(m, 6, 6)
mc.max_cycle_macro = 10
mc.fcisolver = fciqmcscf.FCIQMCCI(mol)
mc.fcisolver.RDMSamples = 5000
emc = mc.mc2step()[0]
self.assertAlmostEqual(emc, -108.98028859357791, 7)
def __init__(self,
fciqmc_dir=None,
mol_kwargs=None,
fname='nevpt2_store.pkl',
casorbs=None,
norb=None,
nelecas=None,
save_dms=False,
threshs=(1e-14, ),
analyze=False):
self.save_dms = save_dms
self.casorbs = casorbs
if isinstance(mol_kwargs, dict):
self.mol_kwargs = mol_kwargs
mol = self.mol()
hf = scf.RHF(mol)
hf.conv_tol = 1e-10
hf.kernel()
if analyze: hf.analyze()
self.hf_canon_mo = hf.mo_coeff
self.hf_mo_energy = hf.mo_energy
self.norb, self.nelecas = norb, nelecas
if casorbs is not None: self.norb = len(casorbs)
casci = mcscf.CASCI(hf, self.norb, self.nelecas)
if casorbs is not None: casci.mo_coeff = casci.sort_mo(casorbs)
self.hf_canon_mo = casci.mo_coeff
if fciqmc_dir is not None:
print '### Initial invokation for subsequent FCIQMC RDM sampling'
output_fcidump(casci, mol, fciqmc_dir)
self.save(fname)
else:
print '### Exact CASCI+NEVPT2 invokation'
output_fcidump(casci, mol)
casci.kernel()
self.casci_canon_mo = casci.mo_coeff
self.casci_mo_energy = casci.mo_energy
nevpt2 = mrpt.NEVPT(casci)
nevpt2.threshs = threshs
nevpt2.kernel(self.save_dms)
self.save(fname)
elif isinstance(fname, str) and os.path.exists(fname):
self.load(fname)
mol = self.mol()
hf = scf.RHF(mol)
casci = mcscf.CASCI(hf, self.norb, self.nelecas)
casci.mo_coeff = self.casci_canon_mo if self.casci_canon_mo is not None else self.hf_canon_mo
casci.mo_energy = self.casci_mo_energy if self.casci_canon_mo is not None else self.hf_mo_energy
if fciqmc_dir is not None:
print '### Stochastic NEVPT2 invokation with FCIQMC RDMs'
casci.fcisolver = fciqmcscf.FCIQMCCI(mol)
casci.fcisolver.dirname = fciqmc_dir
else:
print '### Exact NEVPT2 invokation from previous CASCI'
nevpt2 = mrpt.NEVPT(casci)
nevpt2.threshs = threshs
nevpt2.canonicalized = self.casci_canon_mo is not None
nevpt2.kernel(self.save_dms)
else:
raise Exception('Neither a mol dict nor a valid path was provided')
def output_fcidump(casci, mol, dirname=None):
tmp = casci.fcisolver
casci.fcisolver = fciqmcscf.FCIQMCCI(mol)
casci.fcisolver.only_ints = 1
try:
casci.kernel()
except TypeError:
pass
if dirname not in (None, '.'):
shutil.move('FCIDUMP', '{}/FCIDUMP'.format(dirname))
casci.fcisolver = tmp
def serialize_cas(self, dirname='.'):
mol, casci = self.get_mc_obj()
casci.fcisolver = fciqmcscf.FCIQMCCI(mol)
casci.fcisolver.only_ints = True
try:
casci.kernel()
except TypeError:
pass
pyscf_serializer.selective_serialize(
casci, ['mo_coeff', '_scf.mo_occ', '_scf.mo_coeff'],
pfile='{}/casci.pkl'.format(dirname))
if not dirname == '.':
shutil.move('FCIDUMP', dirname)
def test_mc2step_4o4e_fciqmc_wdipmom(self):
#nelec is the number of electrons in the active space
nelec = 4
norb = 4
mc = mcscf.CASSCF(m, norb, nelec)
mc.max_cycle_macro = 10
mc.fcisolver = fciqmcscf.FCIQMCCI(mol, calc_exact_states=True, hbrdm_rank=4)
mc.fcisolver.RDMSamples = 5000
emc, e_ci, fcivec, casscf_mo, casscf_mo_e = mc.mc2step()
self.assertAlmostEqual(emc,-108.91378666934476, 7)
# Calculate dipole moment in casscf_mo basis
# First find the 1RDM in the full space
one_pdm = fciqmc.find_full_casscf_12rdm(mc.fcisolver, casscf_mo,
'spinfree_TwoRDM.1', norb, nelec)[0]
dipmom = fciqmc.calc_dipole(mol,casscf_mo,one_pdm)
print('Dipole moments: ',dipmom)
verbose = 0,
output = None,
atom = [
['N',( 0.000000, 0.000000, -b/2)],
['N',( 0.000000, 0.000000, b/2)], ],
basis = {'N': 'ccpvdz', },
symmetry = True,
symmetry_subgroup = 'D2h'
)
m = scf.RHF(mol)
m.conv_tol = 1e-9
m.scf()
mc = mcscf.CASSCF(m, 6, 6)
mc.max_cycle_macro = 10
mc.fcisolver = fciqmcscf.FCIQMCCI(mol, calc_exact_states=True, hbrdm_rank=2)
mc.fcisolver.RDMSamples = 5000
emc = mc.mc2step()[0]
print emc
'''
mc2 = mcscf.CASSCF(m, 6, 6)
emc2 = mc2.mc2step()[0]
print abs(emc-emc2)<1e-11
'''
assert(0)
class KnowValues(unittest.TestCase):