gasci_on_the_fly_heat_bath Module

Uses

Contents

Interfaces

GAS_heat_bath_ExcGenerator_t GAS_singles_heat_bath_ExcGen_t GAS_doubles_heat_bath_ExcGenerator_t

Derived Types

GAS_singles_heat_bath_ExcGen_t GAS_doubles_heat_bath_ExcGenerator_t GAS_heat_bath_ExcGenerator_t

Functions

construct_GAS_heat_bath_ExcGenerator_t construct_GAS_singles_heat_bath_ExcGen_t construct_GAS_doubles_heat_bath_ExcGen_t GAS_singles_possible_holes GAS_singles_get_pgen GAS_doubles_possible_holes GAS_doubles_get_pgen GAS_heat_bath_get_pgen

Subroutines

GAS_singles_do_nothing GAS_singles_gen_exc GAS_singles_gen_all_excits GAS_doubles_do_nothing GAS_doubles_gen_exc GAS_doubles_gen_all_excits GAS_heat_bath_finalize GAS_heat_bath_gen_exc GAS_heat_bath_gen_all_excits

Interfaces

public interface GAS_heat_bath_ExcGenerator_t

private pure function construct_GAS_heat_bath_ExcGenerator_t(GAS_spec) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec

Return Value type(GAS_heat_bath_ExcGenerator_t)

public interface GAS_singles_heat_bath_ExcGen_t

private pure function construct_GAS_singles_heat_bath_ExcGen_t(GAS_spec) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec

Return Value type(GAS_singles_heat_bath_ExcGen_t)

private interface GAS_doubles_heat_bath_ExcGenerator_t

private pure function construct_GAS_doubles_heat_bath_ExcGen_t(GAS_spec) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec

Return Value type(GAS_doubles_heat_bath_ExcGenerator_t)

Derived Types

type, public, extends(SingleExcitationGenerator_t) :: GAS_singles_heat_bath_ExcGen_t

The heath bath GAS on-the-fly excitation generator

Components

Type	Visibility	Attributes		Name		Initial
class(GASSpec_t),	private,	allocatable	::	GAS_spec

Constructor

private pure function construct_GAS_singles_heat_bath_ExcGen_t (GAS_spec)

Type-Bound Procedures

procedure , public :: finalize => GAS_singles_do_nothing Subroutine
procedure , public :: get_possible_holes => GAS_singles_possible_holes Function	Get the GAS allowed holes for a given determinant and a chosen particle.
procedure , public :: gen_exc => GAS_singles_gen_exc Subroutine
procedure , public :: get_pgen => GAS_singles_get_pgen Function
procedure , public :: gen_all_excits => GAS_singles_gen_all_excits Subroutine

type, private, extends(DoubleExcitationGenerator_t) :: GAS_doubles_heat_bath_ExcGenerator_t

The heath bath GAS on-the-fly excitation generator

Components

Type	Visibility	Attributes		Name		Initial
class(GASSpec_t),	private,	allocatable	::	GAS_spec

Constructor

private pure function construct_GAS_doubles_heat_bath_ExcGen_t (GAS_spec)

Type-Bound Procedures

procedure , public :: finalize => GAS_doubles_do_nothing Subroutine
procedure , public :: get_possible_holes => GAS_doubles_possible_holes Function	Get the GAS allowed holes for a given determinant and a chosen particle.
procedure , public :: gen_exc => GAS_doubles_gen_exc Subroutine
procedure , public :: get_pgen => GAS_doubles_get_pgen Function
procedure , public :: gen_all_excits => GAS_doubles_gen_all_excits Subroutine

type, public, extends(ExcitationGenerator_t) :: GAS_heat_bath_ExcGenerator_t

Components

Type	Visibility	Attributes		Name		Initial
type(GAS_singles_heat_bath_ExcGen_t),	private		::	singles_generator
type(GAS_doubles_heat_bath_ExcGenerator_t),	private		::	doubles_generator

Constructor

private pure function construct_GAS_heat_bath_ExcGenerator_t (GAS_spec)

Type-Bound Procedures

procedure , public :: finalize => GAS_heat_bath_finalize Subroutine
procedure , public :: gen_exc => GAS_heat_bath_gen_exc Subroutine
procedure , public :: get_pgen => GAS_heat_bath_get_pgen Function
procedure , public :: gen_all_excits => GAS_heat_bath_gen_all_excits Subroutine

Functions

private pure function construct_GAS_heat_bath_ExcGenerator_t(GAS_spec) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec

Return Value type(GAS_heat_bath_ExcGenerator_t)

private pure function construct_GAS_singles_heat_bath_ExcGen_t(GAS_spec) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec

Return Value type(GAS_singles_heat_bath_ExcGen_t)

private pure function construct_GAS_doubles_heat_bath_ExcGen_t(GAS_spec) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec

Return Value type(GAS_doubles_heat_bath_ExcGenerator_t)

private pure function GAS_singles_possible_holes(this, nI, src) result(unoccupied)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_singles_heat_bath_ExcGen_t),	intent(in)			::	this
integer,	intent(in)			::	nI(:)
integer,	intent(in)			::	src

Return Value integer, allocatable, (:)

private function GAS_singles_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_singles_heat_bath_ExcGen_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	ex(2,maxExcit)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ClassCount2(ScratchSize)
integer,	intent(in)			::	ClassCountUnocc2(ScratchSize)

Return Value real(kind=dp)

private pure function GAS_doubles_possible_holes(this, nI, src, tgt) result(unoccupied)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_doubles_heat_bath_ExcGenerator_t),	intent(in)			::	this
integer,	intent(in)			::	nI(:)
integer,	intent(in)			::	src(2)
integer,	intent(in),	optional		::	tgt

Return Value integer, allocatable, (:)

private function GAS_doubles_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_doubles_heat_bath_ExcGenerator_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	ex(2,maxExcit)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ClassCount2(ScratchSize)
integer,	intent(in)			::	ClassCountUnocc2(ScratchSize)

Return Value real(kind=dp)

private function GAS_heat_bath_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_heat_bath_ExcGenerator_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	ex(2,maxExcit)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ClassCount2(ScratchSize)
integer,	intent(in)			::	ClassCountUnocc2(ScratchSize)

Return Value real(kind=dp)

Subroutines

private subroutine GAS_singles_do_nothing(this)

Arguments

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

private subroutine GAS_singles_gen_exc(this, nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, part_type)

@brief Generate a single excitation under GAS constraints.

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_singles_heat_bath_ExcGen_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(out)			::	nJ(nEl)
integer(kind=n_int),	intent(out)			::	ilutJ(0:NifTot)
integer,	intent(in)			::	exFlag
integer,	intent(out)			::	ic
integer,	intent(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pGen
real(kind=dp),	intent(out)			::	hel
type(excit_gen_store_type),	intent(inout),		target	::	store
integer,	intent(in),	optional		::	part_type

private subroutine GAS_singles_gen_all_excits(this, nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_singles_heat_bath_ExcGen_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

private subroutine GAS_doubles_do_nothing(this)

Arguments

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

private subroutine GAS_doubles_gen_exc(this, nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, part_type)

@brief Generate a single excitation under GAS constraints.

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_doubles_heat_bath_ExcGenerator_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(out)			::	nJ(nEl)
integer(kind=n_int),	intent(out)			::	ilutJ(0:NifTot)
integer,	intent(in)			::	exFlag
integer,	intent(out)			::	ic
integer,	intent(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pGen
real(kind=dp),	intent(out)			::	hel
type(excit_gen_store_type),	intent(inout),		target	::	store
integer,	intent(in),	optional		::	part_type

private subroutine GAS_doubles_gen_all_excits(this, nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_doubles_heat_bath_ExcGenerator_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

private subroutine GAS_heat_bath_finalize(this)

Arguments

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

private subroutine GAS_heat_bath_gen_exc(this, nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, part_type)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_heat_bath_ExcGenerator_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(out)			::	nJ(nEl)
integer(kind=n_int),	intent(out)			::	ilutJ(0:NifTot)
integer,	intent(in)			::	exFlag
integer,	intent(out)			::	ic
integer,	intent(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pGen
real(kind=dp),	intent(out)			::	hel
type(excit_gen_store_type),	intent(inout),		target	::	store
integer,	intent(in),	optional		::	part_type

private subroutine GAS_heat_bath_gen_all_excits(this, nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_heat_bath_ExcGenerator_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)