vayesta.core.bosonic_bath

Submodules

vayesta.core.bosonic_bath.bbath

class vayesta.core.bosonic_bath.bbath.Boson_Threshold(type, threshold)[source]

Bases: BNO_Threshold

get_number(bno_occup, electron_total=None)

Get number of BNOs.

class vayesta.core.bosonic_bath.bbath.Bosonic_Bath(fragment)[source]

Bases: Bath

property cluster_excitations
kernel()[source]
make_boson_coeff()[source]
get_bath(boson_threshold=None, **kwargs)[source]
truncate_bosons(coeff=None, occup=None, boson_threshold=None, verbose=True)[source]
log_histogram(n_bos)[source]
property base
property c_frag
property log
property mf
property mol
property spin_restricted
property spin_unrestricted
property spinsym

vayesta.core.bosonic_bath.projected_interactions

class vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector(cluster, mo_cderi_getter, mf, fock=None, log=None)[source]

Bases: object

property bcluster
property qba_basis
property cderi_clus
property cderi_bos
property naux
property fock_a
property fock_b
property c_cluster
property overlap
kernel(coupling_exchange=True, freq_exchange=False)[source]
project_freqs(exchange=False)[source]
project_couplings(exchange=True)[source]
Generate effective bosonic couplings. The two-body component of these is proportional to

V_npq propto C_npq <pk||qc>, where C is the bosonic coefficient in the global particle-hole excitation

basis.

gen_nonconserving(couplings)[source]

Generate the particle number non-conserving part of the bosonic Hamiltonian.

get_cluster_projectors()[source]

Get the projectors in the cluster basis into the occupied and virtual subspaces.

vayesta.core.bosonic_bath.qba_rpa

class vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space(fragment, target_orbitals='full', local_projection='fragment')[source]

Bases: Bath

Class to obtain the target excitation space from which we’ll construct our bosonic bath. This can either start from either the DMET or fully extended cluster, and can be optionally projected onto excitations local to the fragment in either just the occupied space or both the occupied and virtual spaces.

property mo_coeff_occ
property mo_coeff_vir
property ovlp
get_c_target()[source]
get_c_loc()[source]
gen_target_excitation()[source]

Generate the targeted excitation space for a given fragment

property base
property c_frag
property log
property mf
property mol
property spin_restricted
property spin_unrestricted
property spinsym
class vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath(fragment, target_m0)[source]

Bases: Bosonic_Bath

make_boson_coeff()[source]
property base
property c_frag
property cluster_excitations
get_bath(boson_threshold=None, **kwargs)
kernel()
property log
log_histogram(n_bos)
property mf
property mol
property spin_restricted
property spin_unrestricted
property spinsym
truncate_bosons(coeff=None, occup=None, boson_threshold=None, verbose=True)

Module contents