def test_read(self):
with tempfile.NamedTemporaryFile(mode='w+') as f:
f.write('''&FCI NORB=4,
NELEC=4, MS2=0, ISYM=1,
ORBSYM=1,2,3,4,
&END
0.42 1 1 1 1
0.33 1 1 2 2
0.07 1 1 3 1
0.46 1 1 0 0
0.13 1 2 0 0
1.1 0 0 0 0
''')
f.flush()
result = fcidump.read(f.name)
self.assertEqual(result['ISYM'], 1)
with tempfile.NamedTemporaryFile(mode='w+') as f:
f.write('''&FCI NORB=4, NELEC=4, MS2=0, ISYM=1,ORBSYM=1,2,3,4, &END
0.42 1 1 1 1
0.33 1 1 2 2
0.07 1 1 3 1
0.46 1 1 0 0
0.13 1 2 0 0
1.1 0 0 0 0
''')
f.flush()
result = fcidump.read(f.name)
self.assertEqual(result['MS2'], 0)
def setUp(self):
super().setUp()
self.core_energy = 0.7199
self.num_orbitals = 2
self.num_electrons = 2
self.spin_number = 0
self.wf_symmetry = 1
self.orb_symmetries = [1, 1]
self.mo_onee = [[1.2563, 0.0], [0.0, 0.4719]]
self.mo_eri = [0.6757, 0.0, 0.1809, 0.6646, 0.0, 0.6986]
try:
driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.735',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
qmolecule = driver.run()
dump = tempfile.NamedTemporaryFile()
FCIDumpDriver.dump(qmolecule, dump.name)
# pylint: disable=import-outside-toplevel
from pyscf.tools import fcidump as pyscf_fcidump
self.dumped = pyscf_fcidump.read(dump.name)
dump.close()
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed.')
except ImportError:
self.skipTest('PYSCF driver does not appear to be installed.')
def setUp(self):
super().setUp()
self.core_energy = 0.7199
self.num_molecular_orbitals = 2
self.num_electrons = 2
self.spin_number = 0
self.wf_symmetry = 1
self.orb_symmetries = [1, 1]
self.mo_onee = [[1.2563, 0.0], [0.0, 0.4719]]
self.mo_eri = [0.6757, 0.0, 0.1809, 0.6646, 0.0, 0.6986]
try:
driver = PySCFDriver(
atom="H .0 .0 .0; H .0 .0 0.735",
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis="sto3g",
)
driver_result = driver.run()
with tempfile.NamedTemporaryFile() as dump:
FCIDumpDriver.dump(driver_result, dump.name)
# pylint: disable=import-outside-toplevel
from pyscf.tools import fcidump as pyscf_fcidump
self.dumped = pyscf_fcidump.read(dump.name)
except QiskitNatureError:
self.skipTest("PYSCF driver does not appear to be installed.")
except ImportError:
self.skipTest("PYSCF driver does not appear to be installed.")
from pyscf.cc import ccsd_t from pyscf import symm from pyscf.tools import fcidump #mol = gto.M(atom='Li 0. 0. 0.', basis='cc-pcvtz') mol = gto.Mole() mol.atom = 'Li 0. 0. 0.' mol.basis = 'cc-pcvtz' mol.charge = 0 mol.spin = 1 mol.build() FCIDUMP='B.ezfio.FCIDUMP' # # Hamiltonians of FCIDUMP file can be load # ctx = fcidump.read(FCIDUMP) # # Construct an SCF object using the quantities defined in FCIDUMP # (pyscf-1.7.4 or newer) # mf = fcidump.to_scf(FCIDUMP, molpro_orbsym=True) mf.mol.verbose = 4 mf.run() #mf.MP2().run() mycc = cc.CCSD(mf).run() et=mycc.ccsd_t()
'B1' : 4,
'B2' : 3,
'B3' : 2},
'Cs' : { "A'" : 1,
'A"' : 2},
'C2' : { 'A' : 1,
'B' : 2},
'Ci' : { 'Ag' : 1,
'Au' : 2},
'C1' : { 'A' : 1,}}
orbsym = [MOLPRO_ID[mol.groupname][i]
for i in symm.label_orb_symm(mol, mol.irrep_name, mol.symm_orb, c)]
fcidump.from_integrals('fcidump.example5', h1e, eri, c.shape[1],
mol.nelectron, ms=0, orbsym=orbsym)
#
# Hamiltonians of FCIDUMP file can be load
#
ctx = fcidump.read('fcidump.example1')
ctx = fcidump.read('fcidump.example5', molpro_orbsym=True)
#
# Construct an SCF object using the quantities defined in FCIDUMP
# (pyscf-1.7.4 or newer)
#
mf = fcidump.to_scf('fcidump.example5', molpro_orbsym=True)
mf.mol.verbose = 4
mf.run()
mf.MP2().run()
'''
Writing FCIDUMP file for given integrals or SCF orbitals
'''
from functools import reduce
import numpy
from pyscf import gto, scf, ao2mo, cc
from pyscf.cc import ccsd_t
from pyscf import symm
from pyscf.tools import fcidump
mol = gto.M(atom='H 0 0 0; H 0 0 0.7', basis='cc-pvtz')
#
# Hamiltonians of FCIDUMP file can be load
#
ctx = fcidump.read('H2_0.7.ezfio.FCIDUMP')
#
# Construct an SCF object using the quantities defined in FCIDUMP
# (pyscf-1.7.4 or newer)
#
mf = fcidump.to_scf('H2_0.7.ezfio.FCIDUMP', molpro_orbsym=True)
mf.mol.verbose = 4
mf.run()
mf.MP2().run()
mycc = cc.CCSD(mf)
mycc.kernel()
e_ee, c_ee = mycc.eeccsd(nroots=5)
