def casci(self, mo_coeff=None, ci0=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
else:
self.mo_coeff = mo_coeff
if ci0 is None:
ci0 = self.ci
if self.verbose > logger.QUIET:
pyscf.gto.mole.check_sanity(self, self._keys, self.stdout)
self.dump_flags()
#irrep_name = self.mol.irrep_name
irrep_name = self.mol.irrep_id
self.orbsym = pyscf.symm.label_orb_symm(self.mol, irrep_name,
self.mol.symm_orb,
self.mo_coeff,
s=self._scf.get_ovlp())
if not hasattr(self.fcisolver, 'orbsym') or \
not self.fcisolver.orbsym:
ncore = self.ncore
nocc = self.ncore + self.ncas
self.fcisolver.orbsym = self.orbsym[ncore:nocc]
self.e_tot, e_cas, self.ci = \
casci.kernel(self, mo_coeff, ci0=ci0, verbose=self.verbose)
#if self.verbose >= logger.INFO:
# self.analyze(mo_coeff, self.ci, verbose=self.verbose)
return self.e_tot, e_cas, self.ci
def casci(self, mo_coeff, ci0=None, eris=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.Logger(self.stdout, self.verbose)
return casci.kernel(fcasci, mo_coeff, ci0=ci0, verbose=log)
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)
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.kernel(fcasci, mo_coeff, ci0, log)
if not isinstance(e_ci, (float, numpy.number)):
raise RuntimeError(
'Multiple roots are detected in fcisolver. '
'CASSCF does not know which state to optimize.\n'
'See also mcscf.state_average or mcscf.state_specific for excited states.'
)
if envs is not None and log.verbose >= logger.INFO:
log.debug('CAS space CI energy = %.15g', e_ci)
if hasattr(self.fcisolver, 'spin_square'):
ss = self.fcisolver.spin_square(fcivec, self.ncas,
self.nelecas)
else:
ss = None
if 'imicro' in envs: # Within CASSCF iteration
if ss is None:
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'])
else:
log.info(
'macro iter %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.8g S^2 = %.7f',
envs['imacro'], envs['njk'], envs['imicro'], e_tot,
e_tot - envs['elast'], ss[0])
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
if ss is None:
log.info('CASCI E = %.15g', e_tot)
else:
log.info('CASCI E = %.15g S^2 = %.7f', e_tot, ss[0])
return e_tot, e_ci, 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)
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.kernel(fcasci, mo_coeff, ci0, log)
if not isinstance(e_ci, (float, numpy.number)):
raise RuntimeError('Multiple roots are detected in fcisolver. '
'CASSCF does not know which state to optimize.\n'
'See also mcscf.state_average or mcscf.state_specific for excited states.')
if envs is not None and log.verbose >= logger.INFO:
log.debug('CAS space CI energy = %.15g', e_ci)
if hasattr(self.fcisolver,'spin_square'):
ss = self.fcisolver.spin_square(fcivec, self.ncas, self.nelecas)
else:
ss = None
if 'imicro' in envs: # Within CASSCF iteration
if ss is None:
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'])
else:
log.info('macro iter %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.8g S^2 = %.7f',
envs['imacro'], envs['njk'], envs['imicro'],
e_tot, e_tot-envs['elast'], ss[0])
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
if ss is None:
log.info('CASCI E = %.15g', e_tot)
else:
log.info('CASCI E = %.15g S^2 = %.7f', e_tot, ss[0])
return e_tot, e_ci, fcivec
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.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 hasattr(self.fcisolver,'spin_square'):
ss = self.fcisolver.spin_square(fcivec, self.ncas, self.nelecas)
else:
ss = None
if 'imicro' in envs: # Within CASSCF iteration
if ss is None:
log.info('macro iter %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.8g',
envs['imacro'], envs['njk'], envs['imicro']+1,
e_tot, e_tot-envs['elast'])
else:
log.info('macro iter %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.8g S^2 = %.7f',
envs['imacro'], envs['njk'], envs['imicro']+1,
e_tot, e_tot-envs['elast'], ss[0])
if 'norm_gci' in envs:
log.info(' |grad[o]|= %4.3g '
'|grad[c]|= %s |ddm|= %4.3g',
envs['norm_gorb'],
envs['norm_gci'], envs['norm_ddm'])
else:
log.info(' |grad[o]|= %4.3g |ddm|= %4.3g',
envs['norm_gorb'], envs['norm_ddm'])
else: # Initialization step
if ss is None:
log.info('CASCI E = %.15g', e_tot)
else:
log.info('CASCI E = %.15g S^2 = %.7f', e_tot, ss[0])
return e_tot, e_ci, fcivec
def casci(self, mo_coeff, ci0=None, eris=None, verbose=None, envs=None):
log = logger.new_logger(self, verbose)
if eris is None:
fcasci = copy.copy(self)
fcasci.ao2mo = self.get_h2cas
else:
fcasci = mc1step._fake_h_for_fast_casci(self, mo_coeff, eris)
e_tot, e_cas, fcivec = casci.kernel(fcasci, mo_coeff, ci0, log)
if not isinstance(e_cas, (float, numpy.number)):
raise RuntimeError(
'Multiple roots are detected in fcisolver. '
'CASSCF does not know which state to optimize.\n'
'See also mcscf.state_average or mcscf.state_specific for excited states.'
)
if envs is not None and log.verbose >= logger.INFO:
log.debug('CAS space CI energy = %.15g', e_cas)
if getattr(self.fcisolver, 'spin_square', None):
ss = self.fcisolver.spin_square(fcivec, self.ncas,
self.nelecas)
else:
ss = None
if 'imacro' in envs: # Within CASSCF iteration
stat = envs['stat']
if ss is None:
log.info(
'macro %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.4g |grad|=%5.3g',
envs['imacro'], stat.tot_hop + stat.tot_kf, stat.imic,
e_tot, e_tot - envs['elast'], envs['norm_gall'])
else:
log.info(
'macro %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.4g |grad|=%5.3g S^2 = %.7f',
envs['imacro'], stat.tot_hop + stat.tot_kf, stat.imic,
e_tot, e_tot - envs['elast'], envs['norm_gall'], ss[0])
else: # Initialization step
elast = envs.get('elast', 0)
if ss is None:
log.info('CASCI E = %.15g', e_tot)
else:
log.info('CASCI E = %.15g dE = %.8g S^2 = %.7f', e_tot,
e_tot - elast, ss[0])
return e_tot, e_cas, fcivec
def casci(self, mo_coeff, ci0=None, eris=None, verbose=None, envs=None):
log = logger.new_logger(self, verbose)
if eris is None:
fcasci = copy.copy(self)
fcasci.ao2mo = self.get_h2cas
else:
fcasci = mc1step._fake_h_for_fast_casci(self, mo_coeff, eris)
e_tot, e_cas, fcivec = casci.kernel(fcasci, mo_coeff, ci0, log)
if not isinstance(e_cas, (float, numpy.number)):
raise RuntimeError('Multiple roots are detected in fcisolver. '
'CASSCF does not know which state to optimize.\n'
'See also mcscf.state_average or mcscf.state_specific for excited states.')
if envs is not None and log.verbose >= logger.INFO:
log.debug('CAS space CI energy = %.15g', e_cas)
if getattr(self.fcisolver, 'spin_square', None):
ss = self.fcisolver.spin_square(fcivec, self.ncas, self.nelecas)
else:
ss = None
if 'imacro' in envs: # Within CASSCF iteration
stat = envs['stat']
if ss is None:
log.info('macro %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.4g |grad|=%5.3g',
envs['imacro'], stat.tot_hop+stat.tot_kf, stat.imic,
e_tot, e_tot-envs['elast'], envs['norm_gall'])
else:
log.info('macro %d (%d JK %d micro), '
'CASSCF E = %.15g dE = %.4g |grad|=%5.3g S^2 = %.7f',
envs['imacro'], stat.tot_hop+stat.tot_kf, stat.imic,
e_tot, e_tot-envs['elast'], envs['norm_gall'], ss[0])
else: # Initialization step
elast = envs.get('elast', 0)
if ss is None:
log.info('CASCI E = %.15g', e_tot)
else:
log.info('CASCI E = %.15g dE = %.8g S^2 = %.7f',
e_tot, e_tot-elast, ss[0])
return e_tot, e_cas, fcivec