def kernel(self, mo_coeff=None, ci0=None, callback=None, _kern=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
else:
self.mo_coeff = mo_coeff
if callback is None: callback = self.callback
if _kern is None: _kern = mc1step.kernel
if self.verbose >= logger.WARN:
self.check_sanity()
self.dump_flags()
log = logger.Logger(self.stdout, self.verbose)
casci_symm.label_symmetry_(self, self.mo_coeff)
if (hasattr(self.fcisolver, 'wfnsym') and
self.fcisolver.wfnsym is None and
hasattr(self.fcisolver, 'guess_wfnsym')):
wfnsym = self.fcisolver.guess_wfnsym(self.ncas, self.nelecas, ci0,
verbose=log)
wfnsym = symm.irrep_id2name(self.mol.groupname, wfnsym)
log.info('Active space CI wfn symmetry = %s', wfnsym)
self.converged, self.e_tot, self.e_cas, self.ci, \
self.mo_coeff, self.mo_energy = \
_kern(self, mo_coeff,
tol=self.conv_tol, conv_tol_grad=self.conv_tol_grad,
ci0=ci0, callback=callback, verbose=self.verbose)
log.note('CASSCF energy = %.15g', self.e_tot)
self._finalize()
return self.e_tot, self.e_cas, self.ci, self.mo_coeff, self.mo_energy
def kernel(self, mo_coeff=None, ci0=None, callback=None, _kern=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
else:
self.mo_coeff = mo_coeff
if callback is None: callback = self.callback
if _kern is None: _kern = mc1step.kernel
if self.verbose >= logger.WARN:
self.check_sanity()
self.dump_flags()
log = logger.Logger(self.stdout, self.verbose)
casci_symm.label_symmetry_(self, self.mo_coeff)
if (hasattr(self.fcisolver, 'wfnsym') and self.fcisolver.wfnsym is None
and hasattr(self.fcisolver, 'guess_wfnsym')):
wfnsym = self.fcisolver.guess_wfnsym(self.ncas,
self.nelecas,
ci0,
verbose=log)
wfnsym = symm.irrep_id2name(self.mol.groupname, wfnsym)
log.info('Active space CI wfn symmetry = %s', wfnsym)
self.converged, self.e_tot, self.e_cas, self.ci, \
self.mo_coeff, self.mo_energy = \
_kern(self, mo_coeff,
tol=self.conv_tol, conv_tol_grad=self.conv_tol_grad,
ci0=ci0, callback=callback, verbose=self.verbose)
log.note('CASSCF energy = %.15g', self.e_tot)
self._finalize()
return self.e_tot, self.e_cas, self.ci, self.mo_coeff, self.mo_energy
def cas_natorb_(self, mo_coeff=None, ci=None, eris=None, sort=False,
casdm1=None, verbose=None):
self.mo_coeff, self.ci, occ = self.cas_natorb(mo_coeff, ci, eris,
sort, casdm1, verbose)
if sort:
casci_symm.label_symmetry_(self, self.mo_coeff)
return self.mo_coeff, self.ci, occ
def kernel(self, mo_coeff=None, ci0=None, macro=None, micro=None,
callback=None, _kern=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
else:
self.mo_coeff = mo_coeff
if macro is None: macro = self.max_cycle_macro
if micro is None: micro = self.max_cycle_micro
if callback is None: callback = self.callback
if _kern is None: _kern = mc1step.kernel
if self.verbose > logger.QUIET:
pyscf.gto.mole.check_sanity(self, self._keys, self.stdout)
self.mol.check_sanity(self)
self.dump_flags()
casci_symm.label_symmetry_(self, self.mo_coeff)
self.converged, self.e_tot, self.e_cas, self.ci, \
self.mo_coeff, self.mo_energy = \
_kern(self, mo_coeff,
tol=self.conv_tol, conv_tol_grad=self.conv_tol_grad,
macro=macro, micro=micro,
ci0=ci0, callback=callback, verbose=self.verbose)
logger.note(self, 'CASSCF energy = %.15g', self.e_tot)
self._finalize_()
return self.e_tot, self.e_cas, self.ci, self.mo_coeff, self.mo_energy
def cas_natorb_(self, mo_coeff=None, ci=None, eris=None, sort=False,
casdm1=None, verbose=None):
self.mo_coeff, self.ci, occ = cas_natorb(self, mo_coeff, ci, eris,
sort, casdm1, verbose)
if sort:
casci_symm.label_symmetry_(self, self.mo_coeff)
return self.mo_coeff, self.ci, occ
def canonicalize_(self, mo_coeff=None, ci=None, eris=None, sort=False,
cas_natorb=False, casdm1=None, verbose=None):
self.mo_coeff, ci, self.mo_energy = \
self.canonicalize(mo_coeff, ci, eris,
sort, cas_natorb, casdm1, verbose)
if sort:
casci_symm.label_symmetry_(self, self.mo_coeff)
if cas_natorb: # When active space is changed, the ci solution needs to be updated
self.ci = ci
return self.mo_coeff, ci, self.mo_energy
def canonicalize_(self, mo_coeff=None, ci=None, eris=None, sort=False,
cas_natorb=False, casdm1=None, verbose=None):
self.mo_coeff, ci, self.mo_energy = \
self.canonicalize(mo_coeff, ci, eris,
sort, cas_natorb, casdm1, verbose)
if sort:
casci_symm.label_symmetry_(self, self.mo_coeff)
if cas_natorb: # When active space is changed, the ci solution needs to be updated
self.ci = ci
return self.mo_coeff, ci, self.mo_energy
def kernel(self, mo_coeff=None, ci0=None, callback=None, _kern=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
if callback is None: callback = self.callback
if _kern is None: _kern = mc1step.kernel
self.check_sanity()
self.dump_flags()
log = logger.Logger(self.stdout, self.verbose)
# Initialize/overwrite self.fcisolver.orbsym and self.fcisolver.wfnsym
mo_coeff = self.mo_coeff = casci_symm.label_symmetry_(
self, mo_coeff, ci0)
self.converged, self.e_tot, self.e_cas, self.ci, \
self.mo_coeff, self.mo_energy = \
_kern(self, mo_coeff,
tol=self.conv_tol, conv_tol_grad=self.conv_tol_grad,
ci0=ci0, callback=callback, verbose=self.verbose)
log.note('CASSCF energy = %.15g', self.e_tot)
self._finalize()
return self.e_tot, self.e_cas, self.ci, self.mo_coeff, self.mo_energy
def kernel(self, mo_coeff=None, ci0=None, callback=None, _kern=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
if callback is None: callback = self.callback
if _kern is None: _kern = mc1step.kernel
if self.verbose >= logger.WARN:
self.check_sanity()
self.dump_flags()
log = logger.Logger(self.stdout, self.verbose)
# Initialize/overwrite self.fcisolver.orbsym and self.fcisolver.wfnsym
mo_coeff = self.mo_coeff = casci_symm.label_symmetry_(self, mo_coeff, ci0)
self.converged, self.e_tot, self.e_cas, self.ci, \
self.mo_coeff, self.mo_energy = \
_kern(self, mo_coeff,
tol=self.conv_tol, conv_tol_grad=self.conv_tol_grad,
ci0=ci0, callback=callback, verbose=self.verbose)
log.note('CASSCF energy = %.15g', self.e_tot)
self._finalize()
return self.e_tot, self.e_cas, self.ci, self.mo_coeff, self.mo_energy
def localize_init_guess (self, frags_atoms, mo_coeff=None, spin=None, lo_coeff=None, fock=None):
if mo_coeff is None:
mo_coeff = self.mo_coeff
mo_coeff = casci_symm.label_symmetry_(self, mo_coeff)
return LASSCFNoSymm.localize_init_guess (self, frags_atoms, mo_coeff=mo_coeff, spin=spin,
lo_coeff=lo_coeff, fock=fock)
