def RCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None):
__doc__ = ccsd.CCSD.__doc__
import numpy
from pyscf import lib
from pyscf.soscf import newton_ah
from pyscf.cc import dfccsd
if isinstance(mf, scf.uhf.UHF):
raise RuntimeError('RCCSD cannot be used with UHF method.')
elif isinstance(mf, scf.rohf.ROHF):
lib.logger.warn(mf, 'RCCSD method does not support ROHF method. ROHF object '
'is converted to UHF object and UCCSD method is called.')
mf = scf.addons.convert_to_uhf(mf)
return UCCSD(mf, frozen, mo_coeff, mo_occ)
if isinstance(mf, newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.hf.RHF):
mf = scf.addons.convert_to_rhf(mf)
if getattr(mf, 'with_df', None):
return dfccsd.RCCSD(mf, frozen, mo_coeff, mo_occ)
elif numpy.iscomplexobj(mo_coeff) or numpy.iscomplexobj(mf.mo_coeff):
return rccsd.RCCSD(mf, frozen, mo_coeff, mo_occ)
else:
return ccsd.CCSD(mf, frozen, mo_coeff, mo_occ)
def make_mycc1():
mf1 = copy.copy(mf)
no = mol.nelectron // 2
n = mol.nao_nr()
nv = n - no
mf1.mo_occ = numpy.zeros(mol.nao_nr())
mf1.mo_occ[:no] = 2
numpy.random.seed(12)
mf1.mo_coeff = numpy.random.random((n, n))
dm = mf1.make_rdm1(mf1.mo_coeff, mf1.mo_occ)
fockao = mf1.get_hcore() + mf1.get_veff(mol, dm)
mf1.mo_energy = numpy.einsum('pi,pq,qi->i', mf1.mo_coeff, fockao,
mf1.mo_coeff)
idx = numpy.hstack(
[mf1.mo_energy[:no].argsort(), no + mf1.mo_energy[no:].argsort()])
mf1.mo_coeff = mf1.mo_coeff[:, idx]
mycc1 = dfccsd.RCCSD(mf1)
eris1 = mycc1.ao2mo()
numpy.random.seed(12)
r1 = numpy.random.random((no, nv)) - .9
r2 = numpy.random.random((no, no, nv, nv)) - .9
r2 = r2 + r2.transpose(1, 0, 3, 2)
mycc1.t1 = r1 * 1e-5
mycc1.t2 = r2 * 1e-5
return mf1, mycc1, eris1
def RCCSD(mf, frozen=0, mo_coeff=None, mo_occ=None):
from pyscf import lib
from pyscf import scf
from pyscf.cc import rccsd
from pyscf.cc import dfccsd
if isinstance(mf, scf.uhf.UHF):
raise RuntimeError('RCCSD cannot be used with UHF method.')
elif isinstance(mf, scf.rohf.ROHF):
lib.logger.warn(
mf, 'RCCSD method does not support ROHF method. ROHF object '
'is converted to UHF object and UCCSD method is called.')
return UCCSD(mf, frozen, mo_coeff, mo_occ)
mf = scf.addons.convert_to_rhf(mf)
if hasattr(mf, 'with_df') and mf.with_df:
return dfccsd.RCCSD(mf, frozen, mo_coeff, mo_occ)
else:
return rccsd.RCCSD(mf, frozen, mo_coeff, mo_occ)
def CCSD(mf, frozen=0, mo_coeff=None, mo_occ=None):
__doc__ = ccsd.CCSD.__doc__
import sys
from pyscf import scf
from pyscf.cc import dfccsd
if isinstance(mf, scf.uhf.UHF) or mf.mol.spin != 0:
return UCCSD(mf, frozen, mo_coeff, mo_occ)
if 'dft' in str(mf.__module__):
sys.stderr.write(
'CCSD Warning: The first argument mf is a DFT object. '
'CCSD calculation should be used with HF object')
mf = scf.addons.convert_to_rhf(mf)
if hasattr(mf, 'with_df') and mf.with_df:
return dfccsd.RCCSD(mf, frozen, mo_coeff, mo_occ)
else:
return ccsd.CCSD(mf, frozen, mo_coeff, mo_occ)
def setUpModule():
global mol, mf, cc1, mycc, mf1, mycc1, eris1, no, nv
mol = gto.Mole()
mol.verbose = 7
mol.output = '/dev/null'
mol.atom = [
[8 , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = '631g'
mol.build()
mf = scf.RHF(mol).density_fit(auxbasis='weigend')
mf.conv_tol_grad = 1e-8
mf.kernel()
cc1 = dfccsd.RCCSD(mf).run(conv_tol=1e-10)
mycc = cc.ccsd.CCSD(mf).density_fit().set(max_memory=0)
mycc.__dict__.update(cc1.__dict__)
mf1, mycc1, eris1 = make_mycc1()
no, nv = mycc1.t1.shape
from pyscf import cc
from pyscf.cc import dfccsd, eom_rccsd
mol = gto.Mole()
mol.verbose = 7
mol.output = '/dev/null'
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = '631g'
mol.build()
mf = scf.RHF(mol).density_fit(auxbasis='weigend')
mf.conv_tol_grad = 1e-8
mf.kernel()
cc1 = dfccsd.RCCSD(mf).run(conv_tol=1e-10)
mycc = cc.ccsd.CCSD(mf).density_fit().set(max_memory=0)
mycc.__dict__.update(cc1.__dict__)
def make_mycc1():
mf1 = copy.copy(mf)
no = mol.nelectron // 2
n = mol.nao_nr()
nv = n - no
mf1.mo_occ = numpy.zeros(mol.nao_nr())
mf1.mo_occ[:no] = 2
numpy.random.seed(12)
mf1.mo_coeff = numpy.random.random((n, n))
dm = mf1.make_rdm1(mf1.mo_coeff, mf1.mo_occ)
fockao = mf1.get_hcore() + mf1.get_veff(mol, dm)