fcdmft.solver.casno module

fcdmft.solver.casno.make_cas_hf(myhf, nvir_act=None, nocc_act=None, ecut_occ=None, ecut_vir=None, save_fcidump=False)

Mean-field molecular orbitals for CASCI calculation

Attributes:

nvir_actint

Number of virtual MOs to keep. Default is None.

nocc_actint

Number of occupied MOs to keep. Default is None.

ecut_virfloat

Energy range to keep virtual MOs.

ecut_occfloat

Energy range to keep occupied MOs.

save_fcidumpbool

Whether to dump CAS integrals into FCIDUMP file.

Returns:

mf_cas : mean-field object with all integrals in MO basis. no_coeff : ndarray

CAS MO coefficients in the AO basis

fcdmft.solver.casno.make_casno_cc(mycc, thresh=0.0001, nvir_act=None, nocc_act=None, vno_only=False, ea_cut=None, ip_cut=None, ea_no=None, ip_no=None, return_dm=False, qp_cutoff=0.1, get_cas_mo=True, local=False, load_cc=False, save_fcidump=False, nocc_act_low=None, nvir_act_high=None)

CCSD frozen natural orbitals for CASCI calculation

Attributes:

threshfloat

Threshold on NO occupation numbers. Default is 1e-4.

nvir_actint

Number of virtual NOs to keep. Default is None. If present, overrides thresh.

nocc_actint

Number of occupied NOs to keep. Default is None. If present, overrides thresh and vno_only.

ea_cutfloat

Energy cutoff for determining number of EA charged density matrices.

ip_cutfloat

Energy cutoff for determining number of IP charged density matrices.

ea_noint

Number of negatively charged density matrices included for making NOs.

ip_noint

Number of positively charged density matrices included for making NOs.

vno_onlybool

Only construct virtual natural orbitals. Default is False.

return_rdmbool

Return correlated density matrix. Default is False.

qp_cutofffloat

Quasiparticle weight cutoff for using EOM-CCSD density matrices. Default is 0.1.

get_cas_mobool

Diagonalize CAS Hamiltonian to get mo_coeff and mo_energy. Default is True.

localbool

Use localized natural orbitals. Default is False.

load_ccbool

Load saved CCSD amplitudes. Default is False.

nvir_act_highint

Number of highest virtual NOs. Default is None. If present, separately localize from other nvir_act.

nocc_act_lowint

Number of lowest occupied NOs. Default is None. If present, separately localize from other nocc_act.

Returns:

mf_cas : mean-field object with all integrals in NO basis. no_coeff : ndarray

Semicanonical NO coefficients in the AO basis

dm : ndarray, correlated density matrix in MO basis (optional).

fcdmft.solver.casno.make_casno_cisd(myci, thresh=0.0001, nvir_act=None, nocc_act=None, vno_only=False, return_dm=False, get_cas_mo=True, local=False, save_fcidump=False, nocc_act_low=None, nvir_act_high=None)

CISD frozen natural orbitals for CASCI calculation

Attributes:

threshfloat

Threshold on NO occupation numbers. Default is 1e-4.

nvir_actint

Number of virtual NOs to keep. Default is None. If present, overrides thresh.

nocc_actint

Number of occupied NOs to keep. Default is None. If present, overrides thresh and vno_only.

vno_onlybool

Only construct virtual natural orbitals. Default is True.

return_rdmbool

Return correlated density matrix. Default is False.

get_cas_mobool

Diagonalize CAS Hamiltonian to get mo_coeff and mo_energy. Default is True.

Returns:

mf_cas : mean-field object with all integrals in NO basis. no_coeff : ndarray

Semicanonical NO coefficients in the AO basis

dm : ndarray, correlated density matrix in MO basis (optional).

fcdmft.solver.casno.make_casno_gw(gw, thresh=0.0001, nvir_act=None, nocc_act=None, vno_only=False, ea_cut=None, ip_cut=None, ea_no=None, ip_no=None, return_dm=False, get_cas_mo=True, local=False)

GW frozen natural orbitals for CASCI calculation

Attributes:

threshfloat

Threshold on NO occupation numbers. Default is 1e-4.

nvir_actint

Number of virtual NOs to keep. Default is None. If present, overrides thresh.

nocc_actint

Number of occupied NOs to keep. Default is None. If present, overrides thresh and vno_only.

ea_cutfloat

Energy cutoff for determining number of EA charged density matrices.

ip_cutfloat

Energy cutoff for determining number of IP charged density matrices.

ea_noint

Number of negatively charged density matrices included for making NOs.

ip_noint

Number of positively charged density matrices included for making NOs.

vno_onlybool

Only construct virtual natural orbitals. Default is False.

return_rdmbool

Return correlated density matrix. Default is False.

get_cas_mobool

Diagonalize CAS Hamiltonian to get mo_coeff and mo_energy. Default is True.

Returns:

mf_cas : mean-field object with all integrals in NO basis. no_coeff : ndarray

Semicanonical NO coefficients in the AO basis

dm : ndarray, correlated density matrix in MO basis (optional).

fcdmft.solver.casno.make_casno_mp(mp, thresh=0.0001, nvir_act=None, nocc_act=None, vno_only=False, ea_no=False, ip_no=False, return_dm=False, get_cas_mo=True, local=False)

MP2 frozen natural orbitals for CASCI calculation

Attributes:

threshfloat

Threshold on NO occupation numbers. Default is 1e-4.

nvir_actint

Number of virtual NOs to keep. Default is None. If present, overrides thresh.

nocc_actint

Number of occupied NOs to keep. Default is None. If present, overrides thresh and vno_only.

ea_nobool

Include negatively charged density matrix for making NOs.

ip_nobool

Include positively charged density matrix for making NOs.

vno_onlybool

Only construct virtual natural orbitals. Default is False.

return_rdmbool

Return correlated density matrix. Default is False.

get_cas_mobool

Diagonalize CAS Hamiltonian to get mo_coeff and mo_energy. Default is True.

Returns:

mf_cas : mean-field object with all integrals in NO basis. no_coeff : ndarray

Semicanonical NO coefficients in the AO basis

dm : ndarray, correlated density matrix in MO basis (optional).

fcdmft.solver.casno.make_casno_ucc(mycc, thresh=0.0001, nvir_act_a=None, nocc_act_a=None, nvir_act_b=None, nocc_act_b=None, vno_only=False, return_dm=False, get_cas_mo=True, local=False, load_cc=False)

UCCSD frozen natural orbitals for CASCI calculation

Attributes:

threshfloat

Threshold on NO occupation numbers. Default is 1e-4.

nvir_actint

Number of virtual NOs to keep. Default is None. If present, overrides thresh.

nocc_actint

Number of occupied NOs to keep. Default is None. If present, overrides thresh and vno_only.

vno_onlybool

Only construct virtual natural orbitals. Default is False.

return_rdmbool

Return correlated density matrix. Default is False.

get_cas_mobool

Diagonalize CAS Hamiltonian to get mo_coeff and mo_energy. Default is True.

localbool

Use localized natural orbitals. Default is False.

load_ccbool

Load saved CCSD amplitudes. Default is False.

Returns:

mf_cas : mean-field object with all integrals in NO basis. no_coeff : ndarray

Semicanonical NO coefficients in the AO basis

dm : ndarray, correlated density matrix in MO basis (optional).

fcdmft.solver.casno.scdm(coeff, overlap)