def kernel(casci, mo_coeff=None, ci0=None, verbose=logger.NOTE):
'''UHF-CASCI solver
'''
if mo_coeff is None: mo_coeff = casci.mo_coeff
log = logger.new_logger(casci, verbose)
t0 = (time.clock(), time.time())
log.debug('Start uhf-based CASCI')
ncas = casci.ncas
nelecas = casci.nelecas
ncore = casci.ncore
mo_core, mo_cas, mo_vir = extract_orbs(mo_coeff, ncas, nelecas, ncore)
# 1e
h1eff, energy_core = casci.h1e_for_cas(mo_coeff)
log.debug('core energy = %.15g', energy_core)
t1 = log.timer('effective h1e in CAS space', *t0)
# 2e
eri_cas = casci.get_h2eff(mo_cas)
t1 = log.timer('integral transformation to CAS space', *t1)
# FCI
max_memory = max(400, casci.max_memory-lib.current_memory()[0])
e_tot, fcivec = casci.fcisolver.kernel(h1eff, eri_cas, ncas, nelecas,
ci0=ci0, verbose=log,
max_memory=max_memory,
ecore=energy_core)
t1 = log.timer('FCI solver', *t1)
e_cas = e_tot - energy_core
return e_tot, e_cas, fcivec
def kernel(casci, mo_coeff=None, ci0=None, verbose=logger.NOTE):
'''UHF-CASCI solver
'''
if mo_coeff is None: mo_coeff = casci.mo_coeff
log = logger.new_logger(casci, verbose)
t0 = (logger.process_clock(), logger.perf_counter())
log.debug('Start uhf-based CASCI')
ncas = casci.ncas
nelecas = casci.nelecas
ncore = casci.ncore
mo_core, mo_cas, mo_vir = extract_orbs(mo_coeff, ncas, nelecas, ncore)
# 1e
h1eff, energy_core = casci.h1e_for_cas(mo_coeff)
log.debug('core energy = %.15g', energy_core)
t1 = log.timer('effective h1e in CAS space', *t0)
# 2e
eri_cas = casci.get_h2eff(mo_cas)
t1 = log.timer('integral transformation to CAS space', *t1)
# FCI
max_memory = max(400, casci.max_memory-lib.current_memory()[0])
e_tot, fcivec = casci.fcisolver.kernel(h1eff, eri_cas, ncas, nelecas,
ci0=ci0, verbose=log,
max_memory=max_memory,
ecore=energy_core)
t1 = log.timer('FCI solver', *t1)
e_cas = e_tot - energy_core
return e_tot, e_cas, fcivec