Ejemplo n.º 1
0
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)
Ejemplo n.º 2
0
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)
Ejemplo n.º 3
0
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)
Ejemplo n.º 4
0
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)
Ejemplo n.º 5
0
Archivo: hf.py Proyecto: pulkin/pyscf
 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