def mulliken(filename, key='scf'):
'''Reading scf/mcscf information from chkfile, then do Mulliken population
analysis for the density matrix
'''
if key.lower() == 'mcscf':
mol = chkfile.load_mol(filename)
mo_coeff = chkfile.load(filename, 'mcscf/mo_coeff')
mo_occ = chkfile.load(filename, 'mcscf/mo_occ')
else:
mol, mf = chkfile.load_scf(filename)
mo_coeff = mf['mo_coeff']
mo_occ = mf['mo_occ']
dm = numpy.dot(mo_coeff*mo_occ, mo_coeff.T)
hf.mulliken_meta(mol, dm)
def mulliken(filename, key='scf'):
'''Reading scf/mcscf information from chkfile, then do Mulliken population
analysis for the density matrix
'''
if key.lower() == 'mcscf':
mol = chkfile.load_mol(filename)
mo_coeff = chkfile.load(filename, 'mcscf/mo_coeff')
mo_occ = chkfile.load(filename, 'mcscf/mo_occ')
else:
mol, mf = chkfile.load_scf(filename)
mo_coeff = mf['mo_coeff']
mo_occ = mf['mo_occ']
dm = numpy.dot(mo_coeff * mo_occ, mo_coeff.T)
hf.mulliken_meta(mol, dm)
def dump_mo(filename, key='scf'):
'''Read scf/mcscf information from chkfile, then dump the orbital
coefficients.
'''
from pyscf.tools import dump_mat
if key.lower() == 'mcscf':
mol = chkfile.load_mol(filename)
mo_coeff = chkfile.load(filename, 'mcscf/mo_coeff')
else:
mol, mf = chkfile.load_scf(filename)
mo_coeff = mf['mo_coeff']
dump_mat.dump_mo(mol, mo_coeff)
def dump_mo(filename, key='scf'):
'''Read scf/mcscf information from chkfile, then dump the orbital
coefficients.
'''
from pyscf.tools import dump_mat
if key.lower() == 'mcscf':
mol = chkfile.load_mol(filename)
mo_coeff = chkfile.load(filename, 'mcscf/mo_coeff')
else:
mol, mf = chkfile.load_scf(filename)
mo_coeff = mf['mo_coeff']
dump_mat.dump_mo(mol, mo_coeff)
def update_from_chk(self, chkfile=None):
from pyscf.scf import chkfile as chkmod
if chkfile is None: chkfile = self.chkfile
self.__dict__.update(chkmod.load(chkfile, 'scf'))
return self