def _common_init_(self, agf2, mo_coeff=None):
if mo_coeff is None:
mo_coeff = agf2.mo_coeff
self.mo_coeff = mo_coeff
dm = agf2._scf.make_rdm1(agf2.mo_coeff, agf2.mo_occ)
h1e_ao = agf2._scf.get_hcore()
fock_ao = h1e_ao + agf2._scf.get_veff(agf2.mol, dm)
self.h1e = np.dot(np.dot(mo_coeff.conj().T, h1e_ao), mo_coeff)
self.fock = np.dot(np.dot(mo_coeff.conj().T, fock_ao), mo_coeff)
self.h1e = mpi_helper.bcast(self.h1e)
self.fock = mpi_helper.bcast(self.fock)
self.e_hf = mpi_helper.bcast(agf2._scf.e_tot)
self.nmo = agf2.nmo
self.nocc = agf2.nocc
self.mol = agf2.mol
mo_e = self.fock.diagonal()
gap = abs(mo_e[:self.nocc, None] - mo_e[None, self.nocc:]).min()
if gap < 1e-5:
logger.warn(agf2, 'H**O-LUMO gap %s may be too small for AGF2',
gap)
return self
def _common_init_(self, agf2, mo_coeff=None):
if mo_coeff is None:
mo_coeff = agf2.mo_coeff
self.mo_coeff = mo_coeff
dm = agf2._scf.make_rdm1(agf2.mo_coeff, agf2.mo_occ)
h1e_ao = agf2._scf.get_hcore()
vhf = agf2._scf.get_veff(agf2.mol, dm)
fock_ao = agf2._scf.get_fock(vhf=vhf, dm=dm)
self.h1e = (np.dot(np.dot(mo_coeff[0].conj().T, h1e_ao), mo_coeff[0]),
np.dot(np.dot(mo_coeff[1].conj().T, h1e_ao), mo_coeff[1]))
self.fock = (np.dot(np.dot(mo_coeff[0].conj().T, fock_ao[0]), mo_coeff[0]),
np.dot(np.dot(mo_coeff[1].conj().T, fock_ao[1]), mo_coeff[1]))
self.h1e = (mpi_helper.bcast(self.h1e[0]), mpi_helper.bcast(self.h1e[1]))
self.fock = (mpi_helper.bcast(self.fock[0]), mpi_helper.bcast(self.fock[1]))
self.e_hf = mpi_helper.bcast(agf2._scf.e_tot)
self.nmo = agf2.nmo
nocca, noccb = self.nocc = agf2.nocc
self.mol = agf2.mol
mo_e = (self.fock[0].diagonal(), self.fock[1].diagonal())
gap_a = abs(mo_e[0][:nocca,None] - mo_e[0][None,nocca:]).min()
gap_b = abs(mo_e[1][:noccb,None] - mo_e[1][None,noccb:]).min()
gap = min(gap_a, gap_b)
if gap < 1e-5:
logger.warn(agf2, 'H**O-LUMO gap %s may be too small for AGF2', gap)
return self
def __init__(self,
mf,
frozen=None,
mo_energy=None,
mo_coeff=None,
mo_occ=None):
if mo_energy is None: mo_energy = mpi_helper.bcast(mf.mo_energy)
if mo_coeff is None: mo_coeff = mpi_helper.bcast(mf.mo_coeff)
if mo_occ is None: mo_occ = mpi_helper.bcast(mf.mo_occ)
self.mol = mf.mol
self._scf = mf
self.verbose = self.mol.verbose
self.stdout = self.mol.stdout
self.max_memory = mf.max_memory
self.incore_complete = self.incore_complete or self.mol.incore_anyway
self.conv_tol = getattr(__config__, 'agf2_conv_tol', 1e-7)
self.conv_tol_rdm1 = getattr(__config__, 'agf2_conv_tol_rdm1', 1e-8)
self.conv_tol_nelec = getattr(__config__, 'agf2_conv_tol_nelec', 1e-6)
self.max_cycle = getattr(__config__, 'agf2_max_cycle', 50)
self.max_cycle_outer = getattr(__config__, 'agf2_max_cycle_outer', 20)
self.max_cycle_inner = getattr(__config__, 'agf2_max_cycle_inner', 50)
self.weight_tol = getattr(__config__, 'agf2_weight_tol', 1e-11)
self.fock_diis_space = getattr(__config__, 'agf2_diis_space', 6)
self.fock_diis_min_space = getattr(__config__, 'agf2_diis_min_space',
1)
self.diis = getattr(__config__, 'agf2_diis', True)
self.diis_space = getattr(__config__, 'agf2_diis_space', 8)
self.diis_min_space = getattr(__config__, 'agf2_diis_min_space', 1)
self.os_factor = getattr(__config__, 'agf2_os_factor', 1.0)
self.ss_factor = getattr(__config__, 'agf2_ss_factor', 1.0)
self.damping = getattr(__config__, 'agf2_damping', 0.0)
self.mo_energy = mo_energy
self.mo_coeff = mo_coeff
self.mo_occ = mo_occ
self.se = None
self.gf = None
self.e_1b = mf.e_tot
self.e_2b = 0.0
self.e_init = 0.0
self.frozen = frozen
self._nmo = None
self._nocc = None
self.converged = False
self.chkfile = mf.chkfile
self._keys = set(self.__dict__.keys())
def e_corr(self):
e_hf = mpi_helper.bcast(self._scf.e_tot)
return self.e_tot - e_hf
