def ret_BO(self, state):
"""
Return the bond order and compute some descriptors related to the bond order.
"""
if 'BO' in state:
return state['BO']
try:
D = state['sden']
except KeyError:
return None
print("Computation of the bond order matrix ...")
temp = self.mos.CdotD(D, trnsp=False, inv=False) # C.DAO
DS = self.mos.MdotC(temp, trnsp=False, inv=True) # DAO.S = C.D.C^(-1)
# add up the contributions for the different atoms
state['BO'] = numpy.zeros([self.mos.num_at, self.mos.num_at])
for i in range(self.num_bas):
iat = self.mos.basis_fcts[i].at_ind - 1
for j in range(self.num_bas):
jat = self.mos.basis_fcts[j].at_ind - 1
state['BO'][iat, jat] += DS[i, j] * DS[j, i]
QA = pop_ana.mullpop_ana().ret_pop(D, self.mos, DS)
state['V_A'] = numpy.zeros([self.mos.num_at])
state['F_A'] = numpy.zeros([self.mos.num_at])
state['tBO'] = numpy.zeros([self.mos.num_at]) # direct valence
for iat in range(self.mos.num_at):
state['V_A'][iat] = 2 * QA[iat] - state['BO'][iat, iat]
state['F_A'][iat] = state['V_A'][iat]
for jat in range(self.mos.num_at):
if jat != iat:
state['F_A'][iat] -= state['BO'][iat, jat]
state['tBO'][iat] += state['BO'][iat, jat]
return state['BO']
def ret_BO(self, state):
"""
Return the bond order and compute some descriptors related to the bond order.
"""
if 'BO' in state:
return state['BO']
try:
D = state['sden']
except KeyError:
return None
print("Computation of the bond order matrix ...")
temp = self.mos.CdotD(D, trnsp=False, inv=False) # C.DAO
DS = self.mos.MdotC(temp, trnsp=False, inv=True) # DAO.S = C.D.C^(-1)
# add up the contributions for the different atoms
state['BO'] = numpy.zeros([self.mos.num_at, self.mos.num_at])
for i in range(self.num_bas):
iat = self.mos.basis_fcts[i].at_ind - 1
for j in range(self.num_bas):
jat = self.mos.basis_fcts[j].at_ind - 1
state['BO'][iat, jat] += DS[i, j] * DS[j, i]
QA = pop_ana.mullpop_ana().ret_pop(D, self.mos, DS)
state['V_A'] = numpy.zeros([self.mos.num_at])
state['F_A'] = numpy.zeros([self.mos.num_at])
state['tBO'] = numpy.zeros([self.mos.num_at]) # direct valence
for iat in range(self.mos.num_at):
state['V_A'][iat] = 2 * QA[iat] - state['BO'][iat, iat]
state['F_A'][iat] = state['V_A'][iat]
for jat in range(self.mos.num_at):
if jat!=iat:
state['F_A'][iat] -= state['BO'][iat, jat]
state['tBO'][iat] += state['BO'][iat, jat]
return state['BO']
def ret_general_pop(self, state, ana_type='mullpop', dens_type=''):
"""
Return the result of a general population analysis.
"""
if dens_type == '' or dens_type == 'state':
dens_name = 'sden'
mp_name = ana_type
else:
dens_name = '%s_den'%dens_type
mp_name = '%s_%s'%(ana_type, dens_type)
if mp_name in state: return state[mp_name]
if not dens_name in state: return None
if ana_type == 'mullpop':
pana = pop_ana.mullpop_ana()
else:
raise error_handler.MsgError('Population analyis type not implmented: %s'%ana_type)
state[mp_name] = pana.ret_pop(state[dens_name], self.mos)
return state[mp_name]
def ret_general_pop(self, state, ana_type='mullpop', dens_type=''):
"""
Return the result of a general population analysis.
"""
if dens_type == '' or dens_type == 'state':
dens_name = 'sden'
mp_name = ana_type
else:
dens_name = '%s_den'%dens_type
mp_name = '%s_%s'%(ana_type, dens_type)
if mp_name in state: return state[mp_name]
if not dens_name in state: return None
if ana_type == 'mullpop':
pana = pop_ana.mullpop_ana()
else:
raise error_handler.MsgError('Population analyis type not implmented: %s'%ana_type)
state[mp_name] = pana.ret_pop(state[dens_name], self.mos)
return state[mp_name]
