vayesta.core.scmf

Submodules

vayesta.core.scmf.brueckner

class vayesta.core.scmf.brueckner.Brueckner_RHF(*args, diis_obj='dm1', **kwargs)[source]

Bases: SCMF

name = 'Brueckner'

get_t1()[source]: Get global T1 amplitudes from quantum embedding calculation.

update_mo_coeff(mo_coeff, mo_occ, diis=None, t1=None, mo_orig=None)[source]: Get new MO coefficients.

check_convergence(e_tot, dm1, e_last=None, dm1_last=None, etol=None, dtol=None)

property e_tot

property e_tot_oneshot

get_diis()

kernel(*args, **kwargs)

property kernel_orig: Original kernel of embedding method.

property log

property mf

class vayesta.core.scmf.brueckner.Brueckner_UHF(*args, diis_obj='dm1', **kwargs)[source]

Bases: Brueckner_RHF

get_diis()[source]: Two separate DIIS objects for alpha and beta orbitals.

update_mo_coeff(mo_coeff, mo_occ, diis=None, t1=None, mo_orig=None)[source]: Get new MO coefficients.

check_convergence(e_tot, dm1, e_last=None, dm1_last=None, etol=None, dtol=None)

property e_tot

property e_tot_oneshot

get_t1(): Get global T1 amplitudes from quantum embedding calculation.

kernel(*args, **kwargs)

property kernel_orig: Original kernel of embedding method.

property log

property mf

name = 'Brueckner'

vayesta.core.scmf.pdmet

class vayesta.core.scmf.pdmet.PDMET_RHF(*args, dm_type='default', **kwargs)[source]

Bases: SCMF

name = 'p-DMET'

get_rdm1()[source]: DM1 in MO basis.

update_mo_coeff(mo_coeff, mo_occ, diis=None, dm1=None, mo_orig=None)[source]

Get new set of MO coefficients.

Must be implemented for any SCMF method.

check_convergence(e_tot, dm1, e_last=None, dm1_last=None, etol=None, dtol=None)

property e_tot

property e_tot_oneshot

get_diis()

kernel(*args, **kwargs)

property kernel_orig: Original kernel of embedding method.

property log

property mf

class vayesta.core.scmf.pdmet.PDMET_UHF(*args, dm_type='default', **kwargs)[source]

Bases: PDMET_RHF

get_diis()[source]: Two separate DIIS objects for alpha and beta orbitals.

get_rdm1()[source]: DM1 in MO basis.

update_mo_coeff(mo_coeff, mo_occ, diis=None, dm1=None, mo_orig=None)[source]

Get new set of MO coefficients.

Must be implemented for any SCMF method.

check_convergence(e_tot, dm1, e_last=None, dm1_last=None, etol=None, dtol=None)

property e_tot

property e_tot_oneshot

kernel(*args, **kwargs)

property kernel_orig: Original kernel of embedding method.

property log

property mf

name = 'p-DMET'

vayesta.core.scmf.qpewdmet

vayesta.core.scmf.scmf

Self-consistent mean-field decorators

class vayesta.core.scmf.scmf.SCMF(emb, etol=1e-08, dtol=1e-06, maxiter=100, damping=0.0, diis=True, diis_space=6, diis_min_space=1)[source]

Bases: object

name = 'SCMF'

property log

property mf

property e_tot

property e_tot_oneshot

get_diis()[source]

property kernel_orig: Original kernel of embedding method.

update_mo_coeff(mo_coeff, mo_occ, diis=None)[source]

Get new set of MO coefficients.

Must be implemented for any SCMF method.

check_convergence(e_tot, dm1, e_last=None, dm1_last=None, etol=None, dtol=None)[source]

kernel(*args, **kwargs)[source]

Module contents

vayesta.core.scmf.PDMET(emb, *args, **kwargs)[source]

vayesta.core.scmf.Brueckner(emb, *args, **kwargs)[source]