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
def mc1step_casci(mc, mo_coeff, ci0=None, eris=None, verbose=None, envs=None):
''' Wrapper for _ci_min_epdft_fp to mcscf.mc1step.casci function '''
if ci0 is None: ci0 = mc.ci
if verbose is None: verbose = mc.verbose
t0 = (time.process_time(), time.time())
ncas, nelecas = mc.ncas, mc.nelecas
linkstrl = mc.fcisolver.gen_linkstr(ncas, nelecas, True)
linkstr = mc.fcisolver.gen_linkstr(ncas, nelecas, False)
log = lib.logger.new_logger(mc, verbose)
if eris is None:
h0_cas, h1_cas = mcscf.casci.h1e_for_cas(mc, mo_coeff, mc.ncas,
mc.ncore)
h2_cas = mcscf.casci.CASCI.ao2mo(mc, mo_coeff)
else:
fcasci = _fake_h_for_fast_casci(mc, mo_coeff, eris)
h1_cas, h0_cas = fcasci.get_h1eff()
h2_cas = fcasci.get_h2eff()
if ci0 is None:
# Use real Hamiltonian? Or use HF?
hdiag = mc.fcisolver.make_hdiag(h1_cas, h2_cas, ncas, nelecas)
ci0 = mc.fcisolver.get_init_guess(ncas, nelecas, 1, hdiag)[0]
epdft, h0_pdft, ci1, emcscf = _ci_min_epdft_fp(mc,
mo_coeff,
ci0,
hcas=(h0_cas, h1_cas,
h2_cas),
verbose=verbose)
eci = epdft - h0_cas
if envs is not None and log.verbose >= lib.logger.INFO:
log.debug('CAS space CI energy = %.15g', eci)
if getattr(mc.fcisolver, 'spin_square', None):
ss = mc.fcisolver.spin_square(ci1, mc.ncas, mc.nelecas)
else:
ss = None
if 'imicro' in envs: # Within CASSCF iteration
if ss is None:
log.info(
'macro iter %d (%d JK %d micro), '
'MC-PDFT E = %.15g dE = %.8g CASCI E = %.15g',
envs['imacro'], envs['njk'], envs['imicro'], epdft,
epdft - envs['elast'], emcscf)
else:
log.info(
'macro iter %d (%d JK %d micro), '
'MC-PDFT E = %.15g dE = %.8g S^2 = %.7f CASCI E = %.15g',
envs['imacro'], envs['njk'], envs['imicro'], epdft,
epdft - envs['elast'], ss[0], emcscf)
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('MC-PDFT E = %.15g CASCI E = %.15g', epdft, emcscf)
else:
log.info('MC-PDFT E = %.15g S^2 = %.7f CASCI E = %.15g',
epdft, ss[0], emcscf)
# For correct reporting, this function should return <CAS|H|CAS>
return emcscf, emcscf - h0_cas, ci1
