guga_prop_vec_pchb_doubles_select_particles Module

Uses

Variables

Type	Visibility	Attributes		Name		Initial
type(PCHB_ParticleSelection_vals_t),	public,	parameter	::	PCHB_particle_selection_vals	=	PCHB_ParticleSelection_vals_t()

Abstract Interfaces

abstract interface

private pure function GetPgen_t(this, nI, csf_I, i_sg, I, J)

Arguments

Type	Intent	Optional	Attributes		Name
class(ParticleSelector_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The CSF in nI-format and the prop_vec
type(CSF_Info_t),	intent(in)			::	csf_I
integer,	intent(in)			::	i_sg	The CSF in nI-format and the prop_vec
integer,	intent(in)			::	I	The particles.
integer,	intent(in)			::	J	The particles.

Return Value real(kind=dp)

abstract interface

private subroutine Finalize_t(this)

Arguments

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

abstract interface

private subroutine Draw_t(this, nI, ilutI, csf_I, i_sg, srcs, p)

Arguments

Type	Intent	Optional	Attributes		Name
class(ParticleSelector_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The determinant in nI-format and the prop_vec index
integer(kind=n_int),	intent(in)			::	ilutI(0:nIfD)	The determinant in bitmask format
type(CSF_Info_t),	intent(in)			::	csf_I
integer,	intent(in)			::	i_sg	The prop_vec index
integer,	intent(out)			::	srcs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) < srcs(2)`.
real(kind=dp),	intent(out)			::	p	The probability of drawing $p(\{I, J\}) \Big \|_{D_i}$ . This is the probability of drawing two particles from a given determinant $D_i$ regardless of order.

Derived Types

type, public, extends(EnumBase_t) :: PCHB_ParticleSelection_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val
character(len=20),	private		::	str

Type-Bound Procedures

generic, public :: operator(==) => eq_EnumBase_t
generic, public :: operator(/=) => neq_EnumBase_t
procedure, public :: to_str

type, public :: PCHB_ParticleSelection_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PCHB_ParticleSelection_t),	public		::	UNIF_UNIF	=	PCHB_ParticleSelection_t(1, 'UNIF-UNIF')	Both particles are drawn uniformly. We draw from $p(I)\|_{D_i}$ and then $p(J \| I)_{J \in D_i}$ and both probabilites come from the PCHB weighting scheme. We guarantee that $I$ and $J$ are occupied. We draw $\tilde{p}(I)\|_{D_i}$ uniformly and then $p(J \| I)_{J \in D_i}$ The second distribution comes from the PCHB weighting scheme. We guarantee that $I$ and $J$ are occupied.
type(PCHB_ParticleSelection_t),	public		::	FULL_FULL	=	PCHB_ParticleSelection_t(2, 'FULL-FULL')	Both particles are drawn uniformly. We draw from $p(I)\|_{D_i}$ and then $p(J \| I)_{J \in D_i}$ and both probabilites come from the PCHB weighting scheme. We guarantee that $I$ and $J$ are occupied. We draw $\tilde{p}(I)\|_{D_i}$ uniformly and then $p(J \| I)_{J \in D_i}$ The second distribution comes from the PCHB weighting scheme. We guarantee that $I$ and $J$ are occupied.
type(PCHB_ParticleSelection_t),	public		::	UNIF_FULL	=	PCHB_ParticleSelection_t(3, 'UNIF-FULL')	Both particles are drawn uniformly. We draw from $p(I)\|_{D_i}$ and then $p(J \| I)_{J \in D_i}$ and both probabilites come from the PCHB weighting scheme. We guarantee that $I$ and $J$ are occupied. We draw $\tilde{p}(I)\|_{D_i}$ uniformly and then $p(J \| I)_{J \in D_i}$ The second distribution comes from the PCHB weighting scheme. We guarantee that $I$ and $J$ are occupied.

Type-Bound Procedures

procedure, public, nopass :: from_str => from_keyword

type, public, abstract :: ParticleSelector_t

Type-Bound Procedures

procedure(Draw_t), public, deferred :: draw
procedure(GetPgen_t), public, deferred :: get_pgen
procedure(Finalize_t), public, deferred :: finalize

type, public, extends(ParticleSelector_t) :: UniformParticles_t

Type-Bound Procedures

procedure, public :: draw => draw_UniformParticles_t
procedure, public :: get_pgen => get_pgen_UniformParticles_t
procedure, public :: finalize => finalize_UniformParticles_t

type, private, abstract, extends(ParticleSelector_t) :: PC_Particles_t

Components

Type	Visibility	Attributes		Name		Initial
type(AliasSampler_1D_t),	private		::	I_sampler			The shape is (n_prop_vec) -> 2 * number_of_spat_orbs Read more…
type(AliasSampler_2D_t),	private		::	j_sampler			The shape is (number_of_spat_orbs, n_prop_vec) -> number_of_spat_orbs
class(AlsoGUGA_PropertyIndexer_t),	private,	allocatable	::	indexer
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-Bound Procedures

procedure(Draw_t), public, deferred :: draw
procedure(GetPgen_t), public, deferred :: get_pgen
procedure, public :: init => init_PC_WeightedParticles_t
procedure, public :: finalize => finalize_PC_WeightedParticles_t

type, private, extends(PC_Particles_t) :: PC_FullyWeightedParticles_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-Bound Procedures

procedure, public :: init => init_PC_WeightedParticles_t
procedure, public :: finalize => finalize_PC_WeightedParticles_t
procedure, public :: draw => draw_PC_FullyWeightedParticles_t
procedure, public :: get_pgen => get_pgen_PC_FullyWeightedParticles_t

type, private, extends(PC_Particles_t) :: PC_WeightedParticles_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-Bound Procedures

procedure, public :: init => init_PC_WeightedParticles_t
procedure, public :: finalize => finalize_PC_WeightedParticles_t
procedure, public :: draw => draw_PC_WeightedParticles_t
procedure, public :: get_pgen => get_pgen_PC_WeightedParticles_t

Functions

private pure function to_str(options) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(PCHB_ParticleSelection_t),	intent(in)			::	options

Return Value character(len=:), allocatable

private pure function from_keyword(w) result(res)

Parse a given keyword into the possible particle selection schemes

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	w

Return Value type(PCHB_ParticleSelection_t)

private pure function get_pgen_UniformParticles_t(this, nI, csf_i, i_sg, i, j) result(p)

Calculates $p(\{I, J\}) \Big |_{D_i}$

Arguments

Type	Intent	Optional	Attributes		Name
class(UniformParticles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The CSF in nI-format
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	i_sg	The CSF in nI-format
integer,	intent(in)			::	i	The particles.
integer,	intent(in)			::	j	The particles.

Return Value real(kind=dp)

private pure function get_pgen_PC_FullyWeightedParticles_t(this, nI, csf_I, i_sg, i, j) result(p)

Calculates $p(\{I, J\}) \Big |_{D_i}$

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_FullyWeightedParticles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The determinant in nI-format and the prop_vec index
type(CSF_Info_t),	intent(in)			::	csf_I
integer,	intent(in)			::	i_sg	The determinant in nI-format and the prop_vec index
integer,	intent(in)			::	i	The particles in spatial format
integer,	intent(in)			::	j	The particles in spatial format

Return Value real(kind=dp)

private pure function get_pgen_PC_WeightedParticles_t(this, nI, csf_I, i_sg, i, j) result(p)

Calculates $p(\{I, J\}) \Big |_{D_i}$

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_WeightedParticles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The determinant in nI-format and the prop_vec index
type(CSF_Info_t),	intent(in)			::	csf_I
integer,	intent(in)			::	i_sg	The determinant in nI-format and the prop_vec index
integer,	intent(in)			::	i	The particles in spatial format
integer,	intent(in)			::	j	The particles in spatial format

Return Value real(kind=dp)

Subroutines

public subroutine allocate_and_init(PCHB_particle_selection, indexer, ij_weights, rank_with_info, use_lookup, particle_selector)

Arguments

Type	Intent	Optional	Attributes		Name
type(PCHB_ParticleSelection_t),	intent(in)			::	PCHB_particle_selection
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer
real(kind=dp),	intent(in)			::	ij_weights(:,:,:)	The weights for the spatial orbitals ij nSpatOrb * n_SpatOrb * n_prop_vec
integer,	intent(in)			::	rank_with_info	The intra-node rank that contains the weights to be used all other arr of all other ranks are ignored (and can be allocated with size 0).
logical,	intent(in)			::	use_lookup
class(ParticleSelector_t),	intent(inout),		allocatable	::	particle_selector

private subroutine draw_UniformParticles_t(this, nI, ilutI, csf_i, i_sg, srcs, p)

Arguments

Type	Intent	Optional	Attributes		Name
class(UniformParticles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The determinant in nI-format and the prop_vec index
integer(kind=n_int),	intent(in)			::	ilutI(0:nIfD)	The determinant in bitmask format
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	i_sg	The prop_vec index
integer,	intent(out)			::	srcs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) < srcs(2)`.
real(kind=dp),	intent(out)			::	p	The probability of drawing $p(\{I, J\}) \Big \|_{D_i}$ . This is the probability of drawing two particles from a given determinant $D_i$ regardless of order.

private subroutine finalize_UniformParticles_t(this)

Arguments

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

private subroutine init_PC_WeightedParticles_t(this, indexer, weights, rank_with_info, use_lookup, create_lookup)

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_Particles_t),	intent(inout)			::	this
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer
real(kind=dp),	intent(in)			::	weights(:,:,:)	`w(j, i, i_sg)`, The weight of picking `j` after picking `i` under prop_vec `i_sg`
integer,	intent(in)			::	rank_with_info	The intra-node rank that contains the weights to be used all other arr of all other ranks are ignored (and can be allocated with size 0).
logical,	intent(in)			::	use_lookup
logical,	intent(in)			::	create_lookup

private subroutine finalize_PC_WeightedParticles_t(this)

Arguments

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

private subroutine draw_PC_FullyWeightedParticles_t(this, nI, ilutI, csf_i, i_sg, srcs, p)

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_FullyWeightedParticles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The determinant in nI-format and the prop_vec index
integer(kind=n_int),	intent(in)			::	ilutI(0:nIfD)	The determinant in bitmask format
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	i_sg	The prop_vec index
integer,	intent(out)			::	srcs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) <= srcs(2)`.
real(kind=dp),	intent(out)			::	p	The probability of drawing $p(\{I, J\}) \Big \|_{D_i}$ . This is the probability of drawing two particles from a given determinant $D_i$ regardless of order.

private subroutine draw_PC_WeightedParticles_t(this, nI, ilutI, csf_i, i_sg, srcs, p)

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_WeightedParticles_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)	The determinant in nI-format and the prop_vec index
integer(kind=n_int),	intent(in)			::	ilutI(0:nIfD)	The determinant in bitmask format
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	i_sg	The prop_vec index
integer,	intent(out)			::	srcs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) <= srcs(2)`.
real(kind=dp),	intent(out)			::	p	The probability of drawing $p(\{I, J\}) \Big \|_{D_i}$ . This is the probability of drawing two particles from a given determinant $D_i$ regardless of order.