gasci_pchb_doubles_select_particles

Uses

Variables

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

Abstract Interfaces

abstract interface

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

Arguments

Type	Intent		Name
class(ParticleSelector_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
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, i_sg, elecs, srcs, p)

Arguments

Type	Intent		Name
class(ParticleSelector_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer(kind=n_int),	intent(in)	::	ilutI(0:nIfD)	The determinant in bitmask format
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(out)	::	elecs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) < srcs(2)`.
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=9),	private		::	str

Type-Bound Procedures

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

type, public :: PCHB_ParticleSelection_vals_t

Components

Type	Visibility		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. We draw $\tilde{p}(I)\|_{D_i}$ uniformly and then $p(J \| I)_{J}$ . The second distribution comes from the PCHB weighting scheme. We guarantee that $I$ is 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. We draw $\tilde{p}(I)\|_{D_i}$ uniformly and then $p(J \| I)_{J}$ . The second distribution comes from the PCHB weighting scheme. We guarantee that $I$ is 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. We draw $\tilde{p}(I)\|_{D_i}$ uniformly and then $p(J \| I)_{J}$ . The second distribution comes from the PCHB weighting scheme. We guarantee that $I$ is occupied.
type(PCHB_ParticleSelection_t),	public	::	UNIF_FAST	=	PCHB_ParticleSelection_t(4, 'UNIF-FAST')	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. We draw $\tilde{p}(I)\|_{D_i}$ uniformly and then $p(J \| I)_{J}$ . The second distribution comes from the PCHB weighting scheme. We guarantee that $I$ is occupied.

Type-Bound Procedures

procedure , public , nopass :: from_str => from_keyword Function

type, public :: ParticleSelector_t

Type-Bound Procedures

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

type, public, extends(ParticleSelector_t) :: UniformParticles_t

Type-Bound Procedures

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

type, private, extends(ParticleSelector_t) :: PC_Particles_t

Components

Type	Visibility	Attributes		Name		Initial
type(AliasSampler_1D_t),	private		::	I_sampler			The shape is (n_supergroup) -> number_of_spin_orbs
type(AliasSampler_2D_t),	private		::	J_sampler			The shape is (number_of_spin_orbs, n_supergroup) -> number_of_spin_orbs
class(GASSpec_t),	private,	allocatable	::	GAS_spec
type(SuperGroupIndexer_t),	private,	pointer	::	indexer	=>	null()
logical,	public		::	use_lookup	=	.false.	Use a lookup for the supergroup index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the supergroup index lookup in global_det_data.

Type-Bound Procedures

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

type, public, extends(PC_Particles_t) :: PC_FullyWeightedParticles_t

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	use_lookup	=	.false.	Use a lookup for the supergroup index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the supergroup index lookup in global_det_data.

Type-Bound Procedures

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

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 supergroup index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the supergroup index lookup in global_det_data.

Type-Bound Procedures

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

type, public, extends(PC_Particles_t) :: PC_FastWeightedParticles_t

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	use_lookup	=	.false.	Use a lookup for the supergroup index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the supergroup index lookup in global_det_data.

Type-Bound Procedures

procedure , public :: init => init_PC_WeightedParticles_t Subroutine
procedure , public :: finalize => finalize_PC_WeightedParticles_t Subroutine
procedure , public :: draw => draw_PC_FastWeightedParticles_t Subroutine
procedure , public :: get_pgen => get_pgen_PC_FastWeightedParticles_t Function

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=9)

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, i_sg, I, J) result(p)

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

Arguments

Type	Intent		Name
class(UniformParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
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, i_sg, I, J) result(p)

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

Arguments

Type	Intent		Name
class(PC_FullyWeightedParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	I	The particles.
integer,	intent(in)	::	J	The particles.

Return Value real(kind=dp)

private pure function get_pgen_PC_WeightedParticles_t(this, nI, i_sg, I, J) result(p)

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

Arguments

Type	Intent		Name
class(PC_WeightedParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	I	The particles.
integer,	intent(in)	::	J	The particles.

Return Value real(kind=dp)

private pure function get_pgen_PC_FastWeightedParticles_t(this, nI, i_sg, I, J) result(p)

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

Arguments

Type	Intent		Name
class(PC_FastWeightedParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(in)	::	I	The particles.
integer,	intent(in)	::	J	The particles.

Return Value real(kind=dp)

public function get_PCHB_weight(exc) result(res)

If there are three-body excitations, the double excitations actually become determinant-dependent. This function returns a fake determinant independent value in all cases, but evaluating exc for the reference determinant.

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_2_t),	intent(in)			::	exc

Return Value real(kind=dp)

Subroutines

public subroutine allocate_and_init(PCHB_particle_selection, GAS_spec, IJ_weights, rank_with_info, use_lookup, particle_selector)

Arguments

Type	Intent	Attributes		Name
type(PCHB_ParticleSelection_t),	intent(in)		::	PCHB_particle_selection
class(GASSpec_t),	intent(in)		::	GAS_spec
real(kind=dp),	intent(in)		::	IJ_weights(:,:,:)
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, i_sg, elecs, srcs, p)

Arguments

Type	Intent		Name
class(UniformParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer(kind=n_int),	intent(in)	::	ilutI(0:nIfD)	The determinant in bitmask format
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(out)	::	elecs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) < srcs(2)`.
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, GAS_spec, weights, rank_with_info, use_lookup, create_lookup)

Arguments

Type	Intent		Name
class(PC_Particles_t),	intent(inout)	::	this
class(GASSpec_t),	intent(in)	::	GAS_spec
real(kind=dp),	intent(in)	::	weights(:,:,:)	`w(J, I, i_sg)`, The weight of picking `J` after picking `I` under supergroup `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 draw_PC_FullyWeightedParticles_t(this, nI, ilutI, i_sg, elecs, srcs, p)

Arguments

Type	Intent		Name
class(PC_FullyWeightedParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer(kind=n_int),	intent(in)	::	ilutI(0:nIfD)	The determinant in bitmask format
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(out)	::	elecs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) < srcs(2)`.
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, i_sg, elecs, srcs, p)

Arguments

Type	Intent		Name
class(PC_WeightedParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer(kind=n_int),	intent(in)	::	ilutI(0:nIfD)	The determinant in bitmask format
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(out)	::	elecs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) < srcs(2)`.
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_FastWeightedParticles_t(this, nI, ilutI, i_sg, elecs, srcs, p)

Arguments

Type	Intent		Name
class(PC_FastWeightedParticles_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)	The determinant in nI-format and the supergroup index
integer(kind=n_int),	intent(in)	::	ilutI(0:nIfD)	The determinant in bitmask format
integer,	intent(in)	::	i_sg	The determinant in nI-format and the supergroup index
integer,	intent(out)	::	elecs(2)	The chosen particles $I, J$ and their index in `nI`. It is guaranteed that `scrs(1) < srcs(2)`.
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_PC_WeightedParticles_t(this)

Arguments

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

gasci_pchb_doubles_select_particles Module

Contents

Uses

Contents

Variables

Abstract Interfaces

abstract interface

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

Arguments

Return Value real(kind=dp)

abstract interface

private subroutine Finalize_t(this)

Arguments

abstract interface

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

Arguments

Derived Types

type, public, extends(EnumBase_t) :: PCHB_ParticleSelection_t

Components

Type-Bound Procedures

type, public :: PCHB_ParticleSelection_vals_t

Components

Type-Bound Procedures

type, public :: ParticleSelector_t

Type-Bound Procedures

type, public, extends(ParticleSelector_t) :: UniformParticles_t

Type-Bound Procedures

type, private, extends(ParticleSelector_t) :: PC_Particles_t

Components

Type-Bound Procedures

type, public, extends(PC_Particles_t) :: PC_FullyWeightedParticles_t

Components

Type-Bound Procedures

type, private, extends(PC_Particles_t) :: PC_WeightedParticles_t

Components

Type-Bound Procedures

type, public, extends(PC_Particles_t) :: PC_FastWeightedParticles_t

Components

Type-Bound Procedures

Functions

private pure function to_str(options) result(res)

Arguments

Return Value character(len=9)

private pure function from_keyword(w) result(res)

Arguments

Return Value type(PCHB_ParticleSelection_t)

private pure function get_pgen_UniformParticles_t(this, nI, i_sg, I, J) result(p)

Arguments

Return Value real(kind=dp)

private pure function get_pgen_PC_FullyWeightedParticles_t(this, nI, i_sg, I, J) result(p)

Arguments

Return Value real(kind=dp)

private pure function get_pgen_PC_WeightedParticles_t(this, nI, i_sg, I, J) result(p)

Arguments

Return Value real(kind=dp)

private pure function get_pgen_PC_FastWeightedParticles_t(this, nI, i_sg, I, J) result(p)

Arguments

Return Value real(kind=dp)

public function get_PCHB_weight(exc) result(res)

Arguments

Return Value real(kind=dp)

Subroutines

public subroutine allocate_and_init(PCHB_particle_selection, GAS_spec, IJ_weights, rank_with_info, use_lookup, particle_selector)

Arguments

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

Arguments

private subroutine finalize_UniformParticles_t(this)

Arguments

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

Arguments

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

Arguments

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

Arguments

private subroutine draw_PC_FastWeightedParticles_t(this, nI, ilutI, i_sg, elecs, srcs, p)

Arguments

private subroutine finalize_PC_WeightedParticles_t(this)

Arguments