def casci(self, mo_coeff, ci0=None, eris=None, verbose=None, envs=None):
if eris is None:
import copy
fcasci = copy.copy(self)
fcasci.ao2mo = self.get_h2cas
else:
fcasci = _fake_h_for_fast_casci(self, mo_coeff, eris)
if isinstance(verbose, logger.Logger):
log = verbose
else:
if verbose is None:
verbose = self.verbose
log = logger.Logger(self.stdout, verbose)
e_tot, e_ci, fcivec = casci_uhf.kernel(fcasci, mo_coeff, ci0, log)
if envs is not None and log.verbose >= logger.INFO:
log.debug('CAS space CI energy = %.15g', e_ci)
if 'imicro' in envs: # Within CASSCF iteration
log.info('macro iter %d (%d JK %d micro), '
'CASSCF 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_gorb'],
envs['norm_gci'], envs['norm_ddm'])
else:
log.info(' |grad[o]|=%5.3g |ddm|=%5.3g',
envs['norm_gorb'], envs['norm_ddm'])
else: # Initialization step
log.info('CASCI E = %.15g', e_tot)
return e_tot, e_ci, fcivec
def casci(self, mo_coeff, ci0=None, eris=None):
if eris is None:
import copy
fcasci = copy.copy(self)
fcasci.ao2mo = self.get_h2cas
else:
fcasci = _fake_h_for_fast_casci(self, mo_coeff, eris)
log = logger.Logger(self.stdout, self.verbose)
return casci_uhf.kernel(fcasci, mo_coeff, ci0=ci0, verbose=log)
def casci(self, mo_coeff, ci0=None, eris=None):
if eris is None:
fcasci = self
else:
fcasci = _fake_h_for_fast_casci(self, mo_coeff, eris)
return casci_uhf.kernel(fcasci, mo_coeff, ci0=ci0, verbose=0)