def casci(self, mo_coeff, ci0=None, eris=None, verbose=None, envs=None):
if eris is None:
fcasci = copy.copy(self)
fcasci.ao2mo = self.get_h2cas
else:
fcasci = _fake_h_for_fast_casci(self, mo_coeff, eris)
log = logger.new_logger(self, verbose)
e_tot, e_cas, fcivec = ucasci.kernel(fcasci, mo_coeff, ci0, log)
if envs is not None and log.verbose >= logger.INFO:
log.debug('CAS space CI energy = %.15g', e_cas)
if 'imicro' in envs: # Within CASSCF iteration
log.info(
'macro iter %d (%d JK %d micro), '
'UCASSCF E = %.15g dE = %.8g', envs['imacro'],
envs['njk'], envs['imicro'], e_tot, e_tot - envs['elast'])
if 'norm_gci' in envs:
log.info(
' |grad[o]|=%5.3g '
'|grad[c]|= %s |ddm|=%5.3g', envs['norm_gorb0'],
envs['norm_gci'], envs['norm_ddm'])
else:
log.info(' |grad[o]|=%5.3g |ddm|=%5.3g',
envs['norm_gorb0'], envs['norm_ddm'])
else: # Initialization step
log.info('UCASCI E = %.15g', e_tot)
return e_tot, e_cas, fcivec
def casci(self, mo_coeff, ci0=None, eris=None, verbose=None, envs=None):
if eris is None:
fcasci = copy.copy(self)
fcasci.ao2mo = self.get_h2cas
else:
fcasci = _fake_h_for_fast_casci(self, mo_coeff, eris)
log = logger.new_logger(self, verbose)
e_tot, e_cas, fcivec = ucasci.kernel(fcasci, mo_coeff, ci0, log)
if envs is not None and log.verbose >= logger.INFO:
log.debug('CAS space CI energy = %.15g', e_cas)
if 'imicro' in envs: # Within CASSCF iteration
log.info('macro iter %d (%d JK %d micro), '
'UCASSCF E = %.15g dE = %.8g',
envs['imacro'], envs['njk'], envs['imicro'],
e_tot, e_tot-envs['elast'])
if 'norm_gci' in envs:
log.info(' |grad[o]|=%5.3g '
'|grad[c]|= %s |ddm|=%5.3g',
envs['norm_gorb0'],
envs['norm_gci'], envs['norm_ddm'])
else:
log.info(' |grad[o]|=%5.3g |ddm|=%5.3g',
envs['norm_gorb0'], envs['norm_ddm'])
else: # Initialization step
log.info('UCASCI E = %.15g', e_tot)
return e_tot, e_cas, fcivec