PropVec_PCHB_FastFast_t Derived Type

type, public, extends(PropVec_PCHB_Doubles_t) :: PropVec_PCHB_FastFast_t

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	use_lookup	=	.false.	Use a lookup for the prop_vec index in global_det_data
logical,	public		::	create_lookup	=	.false.	Create and manage! the prop_vec index lookup in global_det_data.
type(AliasSampler_2D_t),	private		::	alias_sampler			The shape is (fused_number_of_double_excitations, n_prop_vec)
integer,	private,	allocatable	::	tgtOrbs(:,:)

Type-Bound Procedures

procedure, public :: init => init_PropVec_PCHB_Doubles_t

private subroutine init_PropVec_PCHB_Doubles_t(this, indexer, particle_selection, weighting_selection, use_lookup, create_lookup)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t),	intent(inout)			::	this
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer
type(PCHB_ParticleSelection_t),	intent(in)			::	particle_selection
type(WeightingChoice_t),	intent(in)			::	weighting_selection
logical,	intent(in)			::	use_lookup
logical,	intent(in)			::	create_lookup

procedure, public :: finalize => finalize_GugaAliasSampler_t

private subroutine finalize_GugaAliasSampler_t(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t),	intent(inout)			::	this

procedure, public :: gen_all_distinct

private pure function gen_all_distinct(this, csf_i, sort_fused_key) result(res)

This function returns all possible excitations for the orbital picker

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t),	intent(in)			::	this
type(CSF_Info_t),	intent(in)			::	csf_i
logical,	intent(in),	optional		::	sort_fused_key	The fused index of the excitations should be sorted.

Return Value type(DistinctDouble_t), allocatable, (:)

procedure, public :: calc_pgen => calc_pgen_Base

private function calc_pgen_Base(this, nI, ilutI, csf_i, excitInfo) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(in)			::	excitInfo

Return Value real(kind=dp)

procedure, public :: calc_orbital_pgen_contr => calc_orbital_pgen_contr_Base

private subroutine calc_orbital_pgen_contr_Base(this, nI, ilut, csf_i, occ_orbs, above_cpt, below_cpt)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
real(kind=dp),	intent(out)			::	above_cpt
real(kind=dp),	intent(out)			::	below_cpt

procedure, public :: calc_orbital_pgen_contr_start => calc_orbital_pgen_contr_start_Base

private subroutine calc_orbital_pgen_contr_start_Base(this, nI, ilut, csf_i, occ_orbs, orb_a, orb_pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
integer,	intent(in)			::	orb_a
real(kind=dp),	intent(out)			::	orb_pgen

procedure, public :: calc_orbital_pgen_contr_end => calc_orbital_pgen_contr_end_Base

private subroutine calc_orbital_pgen_contr_end_Base(this, nI, ilut, csf_i, occ_orbs, orb_a, orb_pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
integer,	intent(in)			::	orb_a
real(kind=dp),	intent(out)			::	orb_pgen

procedure, public :: pickOrbitals => pickOrbitals_FastFast

private subroutine pickOrbitals_FastFast(this, nI, ilut, csf_i, excitInfo, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_FastFast_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(out)			::	excitInfo
real(kind=dp),	intent(out)			::	pgen

procedure, private :: calc_hole_pgen => calc_hole_pgen_FastFast

private function calc_hole_pgen_FastFast(this, nI, ilutI, csf_i, ij, i_sg, a, b) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_FastFast_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	ij
integer,	intent(in)			::	i_sg
integer,	intent(in)			::	a
integer,	intent(in)			::	b

Return Value real(kind=dp)

procedure, private :: setup_pchb_sampler_conditional => setup_pchb_sampler_conditional_FastFast

private subroutine setup_pchb_sampler_conditional_FastFast(this, rank_with_info, ij_weights)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_FastFast_t),	intent(inout)			::	this
integer,	intent(in)			::	rank_with_info
real(kind=dp),	intent(out),		allocatable	::	ij_weights(:,:,:)

procedure, private :: finalize_pchb_sampler => finalize_pchb_sampler_FastFast

private subroutine finalize_pchb_sampler_FastFast(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_FastFast_t),	intent(inout)			::	this

procedure, public :: get_memory_demand => get_memory_demand_FastFast

private elemental function get_memory_demand_FastFast(this) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_FastFast_t),	intent(in)			::	this

Return Value type(ByteSize_t)