PropVec_PCHB_Doubles_t Derived Type

type, private, abstract, extends(DoublesGUGABase_t) :: PropVec_PCHB_Doubles_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.
class(ParticleSelector_t),	private,	allocatable	::	particle_selector
type(shared_array_int64_t),	private		::	all_info_table
type(shared_array_int64_t),	private,	allocatable	::	info_tables(:)
class(AlsoGUGA_PropertyIndexer_t),	private,	allocatable	::	indexer
procedure(get_doubles_weight_t),	private,	pointer, nopass	::	get_weight	=>	null()

Type-Bound Procedures

procedure(DoublesPickOrbitals_t), public, deferred :: pickOrbitals

subroutine DoublesPickOrbitals_t(this, nI, ilut, csf_i, excitInfo, pgen) Prototype

Arguments

Type	Intent	Optional	Attributes		Name
class(DoublesGUGABase_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, 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, private :: new_info_table

private subroutine new_info_table(this, nEntries, entrySize)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t)				::	this
integer(kind=int64),	intent(in)			::	nEntries
integer(kind=int64),	intent(in)			::	entrySize

procedure, private :: set_info_entry

private subroutine set_info_entry(this, ij, ab, info)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t)				::	this
integer,	intent(in)			::	ij
integer,	intent(in)			::	ab
integer(kind=int64),	intent(in)			::	info

procedure, private :: get_info_entry

private function get_info_entry(this, iEntry, tgt) result(info)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_Doubles_t)				::	this
integer,	intent(in)			::	iEntry
integer,	intent(in)			::	tgt

Return Value integer(kind=int64)

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(calc_hole_pgen_t), private, deferred :: calc_hole_pgen

function calc_hole_pgen_t(this, nI, ilutI, csf_i, ij, i_sg, a, b) result(pgen) Prototype

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
integer,	intent(in)			::	ij
integer,	intent(in)			::	i_sg
integer,	intent(in)			::	a
integer,	intent(in)			::	b

Return Value real(kind=dp)

procedure(calculate_pchb_sampler_t), private, deferred :: setup_pchb_sampler_conditional

subroutine calculate_pchb_sampler_t(this, rank_with_info, ij_weights) Prototype

Arguments

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

procedure(additional_finalize_t), private, deferred :: finalize_pchb_sampler

subroutine additional_finalize_t(this) Prototype

Arguments

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

procedure(GetMemoryDemand_t), public, deferred :: get_memory_demand

elemental function GetMemoryDemand_t(this) Prototype

Arguments

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

Return Value type(ByteSize_t)