def compute_all_AD(self):
"""
Attachment/detachment analysis.
"""
if len(self.state_list) <= 1: return
if not 'sden' in self.state_list[0]: return
jmol_orbs = self.ioptions.get('jmol_orbitals')
if jmol_orbs:
jmolNDO = lib_mo.jmol_MOs("ndo")
jmolNDO.pre(ofile=self.ioptions['mo_file'])
for state in self.state_list[1:]:
print("A/D analysis for %s"%state['name'])
(ad, W) = self.ret_NDO(state, self.state_list[0])
if jmol_orbs:
self.export_NDOs_jmol(state, jmolNDO, ad, W)
if self.ioptions['molden_orbitals']:
self.export_NDOs_molden(state, ad, W)
if self.ioptions.get('pop_ana'):
self.set_AD(state, ad, W)
if jmol_orbs:
jmolNDO.post()
def compute_all_AD(self):
"""
Attachment/detachment analysis.
"""
if len(self.state_list) <= 1: return
if not 'sden' in self.state_list[0]: return
jmol_orbs = self.ioptions.get('jmol_orbitals')
if jmol_orbs:
jmolNDO = lib_mo.jmol_MOs("ndo")
jmolNDO.pre(ofile=self.ioptions['mo_file'])
for state in self.state_list[1:]:
print("A/D analysis for %s" % state['name'])
(ad, W) = self.ret_NDO(state, self.state_list[0])
if jmol_orbs:
self.export_NDOs_jmol(state, jmolNDO, ad, W)
if self.ioptions['molden_orbitals']:
self.export_NDOs_molden(state, ad, W)
if self.ioptions.get('pop_ana'):
self.set_AD(state, ad, W)
if jmol_orbs:
jmolNDO.post()
def compute_all_NTO(self):
if len(self.state_list) == 0: return
if not 'tden' in self.state_list[0]: return
jmol_orbs = self.ioptions.get('jmol_orbitals')
if jmol_orbs:
jmolNTO = lib_mo.jmol_MOs("nto")
jmolNTO.pre(ofile=self.ioptions.get('mo_file', strict=False))
for state in self.state_list:
(U, lam, Vt) = self.ret_NTO(state)
if jmol_orbs:
self.export_NTOs_jmol(state, jmolNTO, U, lam, Vt)
if self.ioptions['molden_orbitals']:
self.export_NTOs_molden(state, U, lam, Vt)
if jmol_orbs:
jmolNTO.post()
def compute_all_NTO(self):
if len(self.state_list) == 0: return
if not 'tden' in self.state_list[0]: return
jmol_orbs = self.ioptions.get('jmol_orbitals')
if jmol_orbs:
jmolNTO = lib_mo.jmol_MOs("nto")
jmolNTO.pre(ofile=self.ioptions.get('mo_file', strict=False))
for state in self.state_list:
(U, lam, Vt) = self.ret_NTO(state)
if jmol_orbs:
self.export_NTOs_jmol(state, jmolNTO, U, lam, Vt)
if self.ioptions['molden_orbitals']:
self.export_NTOs_molden(state, U, lam, Vt)
if jmol_orbs:
jmolNTO.post()