def update_embs(self, mol, embs, eff_scf, orth_coeff):
sc = numpy.dot(eff_scf.get_ovlp(), eff_scf.mo_coeff)
c_inv = numpy.dot(eff_scf.get_ovlp(), orth_coeff).T
fock0 = numpy.dot(sc*eff_scf.mo_energy, sc.T.conj())
hcore = eff_scf.get_hcore()
nocc = int(eff_scf.mo_occ.sum()) / 2
for ifrag, emb in enumerate(embs):
mo_orth = numpy.dot(c_inv, eff_scf.mo_coeff[:,eff_scf.mo_occ>1e-15])
emb.imp_site, emb.bath_orb, emb.env_orb = \
dmet_hf.decompose_orbital(emb, mo_orth, emb.bas_on_frag)
emb.impbas_coeff = emb.cons_impurity_basis()
emb.nelectron = mol.nelectron - emb.env_orb.shape[1] * 2
log.debug(emb, 'nelec of emb %d = %d', ifrag, emb.nelectron)
emb._eri = emb.eri_on_impbas(mol)
emb.energy_by_env, emb._vhf_env = emb.init_vhf_env(emb.env_orb)
emb._project_fock = emb.mat_ao2impbas(fock0)
emb.mo_energy, emb.mo_coeff_on_imp = scipy.linalg.eigh(emb._project_fock)
emb.mo_coeff = numpy.dot(emb.impbas_coeff, emb.mo_coeff_on_imp)
emb.mo_occ = numpy.zeros_like(emb.mo_energy)
emb.mo_occ[:emb.nelectron/2] = 2
emb.hf_energy = 0
nimp = emb.imp_site.shape[1]
cimp = numpy.dot(emb.impbas_coeff[:,:nimp].T, sc[:,:nocc])
emb._pure_hcore = emb.mat_ao2impbas(hcore)
emb._project_nelec_frag = numpy.linalg.norm(cimp)**2*2
log.debug(self, 'project_nelec_frag = %f', emb._project_nelec_frag)
# if isinstance(self.vfit_mf, numpy.ndarray):
# v1 = emb.mat_orthao2impbas(self.vfit_mf)
# v1[:nimp,:nimp] = 0
# emb._vhf_env += v1
return embs
def update_embs(self, mol, embs, eff_scf, orth_coeff):
sc = numpy.dot(eff_scf.get_ovlp(mol), eff_scf.mo_coeff)
c_inv = numpy.dot(eff_scf.get_ovlp(mol), orth_coeff).T
fock0 = numpy.dot(sc*eff_scf.mo_energy, sc.T.conj())
hcore = eff_scf.get_hcore(mol)
vhfwhole = eff_scf.get_veff(mol, eff_scf.make_rdm1())
nocc = int(eff_scf.mo_occ.sum()) / 2
for ifrag, emb in enumerate(embs):
mo_orth = numpy.dot(c_inv, eff_scf.mo_coeff[:,eff_scf.mo_occ>1e-15])
emb.imp_site, emb.bath_orb, emb.env_orb = \
dmet_hf.decompose_orbital(emb, mo_orth, emb.bas_on_frag)
emb.impbas_coeff = emb.cons_impurity_basis()
emb.nelectron = mol.nelectron - emb.env_orb.shape[1] * 2
log.debug(emb, 'nelec of emb %d = %d', ifrag, emb.nelectron)
emb._eri = emb.eri_on_impbas(mol)
emb.energy_by_env, emb._vhf_env = emb.init_vhf_env(emb.env_orb)
emb._project_fock = emb.mat_ao2impbas(fock0)
emb.mo_energy, emb.mo_coeff_on_imp = scipy.linalg.eigh(emb._project_fock)
emb.mo_coeff = numpy.dot(emb.impbas_coeff, emb.mo_coeff_on_imp)
emb.mo_occ = numpy.zeros_like(emb.mo_energy)
emb.mo_occ[:emb.nelectron/2] = 2
emb.e_tot = 0
nimp = emb.imp_site.shape[1]
cimp = numpy.dot(emb.impbas_coeff[:,:nimp].T, sc[:,:nocc])
emb._pure_hcore = emb.mat_ao2impbas(hcore)
emb._project_nelec_frag = numpy.linalg.norm(cimp)**2*2
# the energy _ehfinhf is defined on emb.entire_scf, which is not the same as
# the pure SCF of the entire system, because dmet-scf will update
# emb.entire_scf with fitting potential vfit_mf
hfdm = emb.make_rdm1(emb.mo_coeff_on_imp, emb.mo_occ)
vhf = emb.mat_ao2impbas(vhfwhole)
return embs
def update_embs(self, mol, embs, eff_scf, orth_coeff=None):
# local SCF will be carried out in self.update_embs_vfit_ci
#ABORT for emb in embs:
#ABORT emb.imp_scf()
#ABORT hcore = self.entire_scf.get_hcore(mol)
#ABORT for emb in embs:
#ABORT emb._pure_hcore = emb.mat_ao2impbas(hcore)
#ABORT return embs
# * If entire_scf is converged, the embedding HF results can be projected from
# entire_scf as follows.
# * OneImpNI cannot use the enitre_scf results, since the 2e parts are
# screened.
if orth_coeff is None:
orth_coeff = self.orth_coeff
t0 = time.clock()
sc = numpy.dot(eff_scf.get_ovlp(mol), eff_scf.mo_coeff)
c_inv = numpy.dot(eff_scf.get_ovlp(mol), orth_coeff).T
fock0 = numpy.dot(sc*eff_scf.mo_energy, sc.T.conj())
hcore = eff_scf.get_hcore(mol)
vhfwhole = eff_scf.get_veff(mol, eff_scf.make_rdm1())
nocc = int(eff_scf.mo_occ.sum()) / 2
for ifrag, emb in enumerate(embs):
mo_orth = numpy.dot(c_inv, eff_scf.mo_coeff[:,eff_scf.mo_occ>1e-15])
emb.imp_site, emb.bath_orb, emb.env_orb = \
dmet_hf.decompose_orbital(emb, mo_orth, emb.bas_on_frag)
emb.impbas_coeff = emb.cons_impurity_basis()
emb.nelectron = mol.nelectron - emb.env_orb.shape[1] * 2
log.debug(emb, 'nelec of emb %d = %d', ifrag, emb.nelectron)
#TODO: optimize ._eri and ._vhf_env, they can be generated together
emb._eri = emb.eri_on_impbas(mol)
emb.energy_by_env, emb._vhf_env = emb.init_vhf_env(emb.env_orb)
# project entire-sys SCF results to embedding-sys SCF results
# This is the results of embedded-HF which are projected from entire HF.
# Generally, the local fitting potential is not consistent to the global
# potential (which is not linearly transformed from the global potential), the
# embedded-HF results can be different from the projected HF results. So the
# local impurity solver CANNOT directly use the projected HF orbitals and
# energies, local-SCF is required.
# * the relevant embedding-SCF lies in self.update_embs_vfit_ci
emb._project_fock = emb.mat_ao2impbas(fock0)
emb.mo_energy, emb.mo_coeff_on_imp = scipy.linalg.eigh(emb._project_fock)
emb.mo_coeff = numpy.dot(emb.impbas_coeff, emb.mo_coeff_on_imp)
emb.mo_occ = numpy.zeros_like(emb.mo_energy)
emb.mo_occ[:emb.nelectron/2] = 2
emb.hf_energy = 0
nimp = emb.imp_site.shape[1]
cimp = numpy.dot(emb.impbas_coeff[:,:nimp].T, sc[:,:nocc])
emb._pure_hcore = emb.mat_ao2impbas(hcore)
emb._project_nelec_frag = numpy.linalg.norm(cimp)**2*2
# the energy _ehfinhf is defined on emb.entire_scf, which is not the same as
# the pure SCF of the entire system, because dmet-scf will update
# emb.entire_scf with fitting potential vfit_mf
hfdm = emb.make_rdm1(emb.mo_coeff_on_imp, emb.mo_occ)
vhf = emb.mat_ao2impbas(vhfwhole)
emb._ehfinhf = numpy.dot(hfdm[:nimp].flatten(),
emb._pure_hcore[:nimp].flatten()) \
+ numpy.dot(hfdm[:nimp].flatten(),
vhf[:nimp].flatten()) * .5
log.debug(self, 'fragment %d ehfinhf = %.12g', ifrag, emb._ehfinhf)
log.debug(self, 'CPU time for set up embsys.embs: %.8g sec', \
time.clock()-t0)
return embs
