def test_SHCISCF_CASSCF(self):
"""
Compare SHCI-CASSCF calculation to CASSCF calculation.
"""
mf = make_o2()
# Number of orbital and electrons
ncas = 8
nelecas = 12
mc = mcscf.CASSCF(mf, ncas, nelecas)
e_casscf = mc.kernel()[0]
mc = shci.SHCISCF(mf, ncas, nelecas)
mc.fcisolver.stochastic = True
mc.fcisolver.nPTiter = 0 # Turn off perturbative calc.
mc.fcisolver.sweep_iter = [0]
mc.fcisolver.sweep_epsilon = [1e-12]
e_shciscf = mc.kernel()[0]
self.assertAlmostEqual(e_shciscf, e_casscf, places=6)
mc.fcisolver.cleanup_dice_files()
def test_spin_1RDM(self):
mol = gto.M(
atom="""
C 0.0000 0.0000 0.0000
H -0.9869 0.3895 0.2153
H 0.8191 0.6798 -0.1969
H 0.1676 -1.0693 -0.0190
""",
spin=1,
)
ncas, nelecas = (7, 7)
mf = scf.ROHF(mol).run()
mc = shci.SHCISCF(mf, ncas, nelecas)
mc.davidsonTol = 1e-8
mc.dE = 1e-12
mc.kernel()
#
# Get our spin 1-RDMs
#
dm1 = mc.fcisolver.make_rdm1(0, ncas, nelecas)
dm_ab = mc.fcisolver.make_rdm1s() # in MOs
dm1_check = numpy.linalg.norm(dm1 - numpy.sum(dm_ab, axis=0))
self.assertLess(dm1_check, 1e-5)
for el in [element, 'O']:
mol.ecp[el] = gto.basis.parse_ecp(df[el]['ecp'])
mol.basis[el] = gto.basis.parse(df[el][basis])
mol.charge = 0
mol.spin = spins[element + 'O']
mol.build(atom="%s 0. 0. 0.; O 0. 0. %g" % (element, re[element + 'O']),
verbose=4)
m = ROHF(mol)
m.level_shift = 1000.0
dm = m.from_chk("../../../../HF/monoxides/" + element + basis + "0.chk")
hf = m.kernel(dm)
m.analyze()
from pyscf.shciscf import shci
mc = shci.SHCISCF(m, 9, 4 + cas[element])
#mc.fcisolver.conv_tol = 1e-14
mc.fcisolver.mpiprefix = "mpirun -np 28"
mc.fcisolver.num_thrds = 12
mc.verbose = 4
cas = mc.kernel()[0]
from pyscf.icmpspt import icmpspt
pt=icmpspt.icmpspt(mc,rdmM=500, PTM=1000,\
pttype="MRLCC",\
third_order=True,\
fully_ic=True,\
do_dm4=True)
datacsv['basis'].append(basis)
datacsv['charge'].append(0)
mol.basis[el] = gto.basis.parse(df[el][basis])
mol.charge = charge
if el == 'Cr' or el == 'Cu':
mol.spin = spins[el] - charge
else:
mol.spin = spins[el] + charge
mol.build(atom="%s 0. 0. 0." % el, verbose=4)
m = ROHF(mol)
m.level_shift = 1000.0
dm = m.from_chk("../../../../HF/atoms/" + el + basis + str(charge) + ".chk")
hf = m.kernel(dm)
m.analyze()
from pyscf.shciscf import shci
mc = shci.SHCISCF(m, 6, cas[el] - charge)
#mc.fcisolver.conv_tol = 1e-14
mc.fcisolver.mpiprefix = "mpirun -np 28"
mc.fcisolver.num_thrds = 12
mc.verbose = 4
cas = mc.kernel()[0]
from pyscf.icmpspt import icmpspt
pt=icmpspt.icmpspt(mc,rdmM=500, PTM=1000,\
pttype="MRLCC",\
third_order=True,\
fully_ic=True,\
do_dm4=True)
datacsv['atom'].append(el)
datacsv['charge'].append(charge)
"Ag": (25, 24),
"B3u": (19, 19),
"B2u": (19, 19),
"B1g": (15, 14),
"B1u": (7, 7),
"B2g": (4, 4),
"B3g": (3, 3),
"Au": (2, 2),
}
# Molecule CASSCF Settings
norb = 29
nelec = 32
# Building SHCISCF Object
mch = shci.SHCISCF(mf, norb, nelec)
mch.chkfile = "fe_tz_3B1g_SHCISCF.chk"
mch.fcisolver.sweep_iter = [0, 3, 6]
mch.fcisolver.sweep_epsilon = [1e-3, 5e-4, 1e-4]
mch.fcisolver.stochastic = True
mch.fcisolver.nPTiter = 0 # Turns of PT calculation, i.e. no PTRDM.
mch.fcisolver.mpiprefix = "mpirun -np 28"
mch.fcisolver.prefix = "/rc_scratch/jasm3285/fep/ccpvdz/smallcas/3B1g"
mch.fcisolver.irrep_nelec = {
"Ag": (2, 1),
"B3u": (0, 0),
"B2u": (0, 0),
"B1g": (1, 0),
"B1u": (5, 5),
"B2g": (4, 4),
mol.ecp = {}
mol.basis = {}
mol.ecp[el] = gto.basis.parse_ecp(df[el]['ecp'])
mol.basis[el] = gto.basis.parse(df[el][basis])
mol.charge = charge
mol.spin = 1
mol.build(atom="%s 0. 0. 0." % el, verbose=4)
m = ROHF(mol)
m.level_shift = 1000.0
#dm=m.from_chk("../../../../HF/atoms/"+el+basis+str(charge)+".chk")
hf = m.kernel() #dm)
m.analyze()
from pyscf.shciscf import shci
mc = shci.SHCISCF(m, 3, 3)
#mc.fcisolver.conv_tol = 1e-14
mc.fcisolver.mpiprefix = "mpirun -np 28"
mc.fcisolver.num_thrds = 12
mc.verbose = 4
cas = mc.kernel()[0]
from pyscf.icmpspt import icmpspt
pt=icmpspt.icmpspt(mc,rdmM=500, PTM=1000,\
pttype="MRLCC",\
third_order=True,\
fully_ic=True,\
do_dm4=True)
datacsv['atom'].append(el)
datacsv['charge'].append(charge)
'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")
[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*")
# mol = gto.M(verbose=4, atom="O 0 0 0; O 0 0 1.208", basis="ccpvdz") mf = scf.RHF(mol).run() # # Multireference WF # ncas = 8 nelecas = 12 mc = mcscf.CASSCF(mf, ncas, nelecas) e_CASSCF = mc.mc1step()[0] # Create SHCI molecule for just variational opt. # Active spaces chosen to reflect valence active space. mc = shci.SHCISCF(mf, ncas, nelecas) mc.fcisolver.mpiprefix = "mpirun -np 2" mc.fcisolver.stochastic = True mc.fcisolver.nPTiter = 0 # Turn off perturbative calc. mc.fcisolver.sweep_iter = [0] # Setting large epsilon1 thresholds highlights improvement from perturbation. mc.fcisolver.sweep_epsilon = [5e-3] e_noPT = mc.mc1step()[0] # Run a single SHCI iteration with perturbative correction. mc.fcisolver.stochastic = False # Turns on deterministic PT calc. mc.fcisolver.epsilon2 = 1e-8 shci.writeSHCIConfFile(mc.fcisolver, [nelecas / 2, nelecas / 2], False) shci.executeSHCI(mc.fcisolver) e_PT = shci.readEnergy(mc.fcisolver)
r = 2.0
atomstring = f"N 0 0 {-r/2}; N 0 0 {r/2}"
mol = gto.M(atom=atomstring, basis='6-31g', unit='bohr', symmetry=1)
mf = scf.RHF(mol)
mf.kernel()
# casscf
mc0 = mcscf.CASSCF(mf, 8, 10)
mc0.mc1step()
# dice
# writing input and integrals
print("\nPreparing Dice calculation")
# dummy shciscf object for specifying options
mc = shci.SHCISCF(mf, 8, 10)
mc.mo_coeff = mc0.mo_coeff
mc.fcisolver.sweep_iter = [0]
mc.fcisolver.sweep_epsilon = [1e-5]
mc.fcisolver.davidsonTol = 5.e-5
mc.fcisolver.dE = 1.e-6
mc.fcisolver.maxiter = 6
mc.fcisolver.nPTiter = 0
mc.fcisolver.DoRDM = False
shci.dryrun(mc, mc.mo_coeff)
command = "mv input.dat dice.dat"
os.system(command)
with open("dice.dat", "a") as fh:
fh.write("writebestdeterminants 1000")
# run dice calculation
mc0 = mcscf.CASSCF(mf, 8, 4)
mo = mc0.sort_mo_by_irrep({
'A1g': 2,
'A1u': 2,
'E1ux': 2,
'E1uy': 2
}, {'A1g': 1})
mc0.frozen = 1
mc0.mc1step(mo)
# dice
# writing input and integrals
print("\nPreparing Dice calculation")
# dummy shciscf object for specifying options
mc = shci.SHCISCF(mf, 8, 4)
mc.mo_coeff = mc0.mo_coeff
mc.fcisolver.sweep_iter = [0]
mc.fcisolver.sweep_epsilon = [1e-5]
mc.fcisolver.davidsonTol = 5.e-5
mc.fcisolver.dE = 1.e-6
mc.fcisolver.maxiter = 6
mc.fcisolver.nPTiter = 0
mc.fcisolver.DoRDM = False
shci.dryrun(mc, mc.mo_coeff)
command = "mv input.dat dice.dat"
os.system(command)
with open("dice.dat", "a") as fh:
fh.write("writebestdeterminants 10000")
# run dice calculation
from pyscf.shciscf import shci
t0 = time.time()
#
# Mean Field
#
mol = gto.M(verbose=4, atom="C 0 0 0; C 0 0 1.3119", basis="ccpvdz")
mf = scf.RHF(mol).run()
# 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.
# mc = shci.SHCISCF( mf, norb, nelec ).state_average_([0.333333, 0.33333, 0.33333])
ncas = 8
nelecas = 8
mc = shci.SHCISCF(mf, ncas, nelecas).state_average_([0.5, 0.5])
mc.frozen = mc.ncore
mc.fcisolver.sweep_iter = [0, 3]
mc.fcisolver.sweep_epsilon = [1.0e-3, 1.0e-4]
mc.kernel()
print("Total Time: ", time.time() - t0)
# File cleanup
mc.fcisolver.cleanup_dice_files()
mol.spin = 0
mol.build()
from pyscf import scf
m = scf.RHF(mol)
m.verbose = 4
ehf = m.scf()
print("EHF", ehf)
from pyscf import cc
mcc = cc.CCSD(m, frozen=0)
mcc.kernel()
etriple = mcc.ccsd_t()
print("ECCSD", ehf + mcc.e_corr)
print("ECCSDT", ehf + mcc.e_corr + etriple)
from pyscf.shciscf import shci
mc = shci.SHCISCF(m, 8, 14, frozen=2)
mc.fcisolver.mpiprefix = "mpirun -np 28"
mc.fcisolver.num_thrds = 12
#mc.fcisolver.sweep_iter = [ 5]
#mc.fcisolver.sweep_epsilon = [1e-5]
#mc.max_cycle_macro=0
mc.verbose = 4
ci_e = mc.kernel()[0]
print("ECAS", ci_e)
from pyscf.icmpspt import icmpspt
energy = icmpspt.mrlcc(mc, nfro=0)
print("ETOT", energy)
# ccsd
mycc = cc.CCSD(mf)
mycc.frozen = 0
mycc.verbose = 5
mycc.kernel()
et = mycc.ccsd_t()
print('CCSD(T) energy', mycc.e_tot + et)
# dice
# writing input and integrals
print("\nPreparing Dice calculation")
# dummy shciscf object for specifying options
mc = shci.SHCISCF(mf, mol.nao, mol.nelectron)
mc.mo_coeff = mf.mo_coeff
mc.fcisolver.sweep_iter = [ 0 ]
mc.fcisolver.sweep_epsilon = [ 1e-5 ]
mc.fcisolver.davidsonTol = 5.e-5
mc.fcisolver.dE = 1.e-6
mc.fcisolver.maxiter = 6
mc.fcisolver.nPTiter = 0
mc.fcisolver.DoRDM = False
shci.dryrun(mc, mc.mo_coeff)
command = "mv input.dat dice.dat"
os.system(command)
with open("dice.dat", "a") as fh:
fh.write("writebestdeterminants 10000")
# run dice calculation
