gasci_supergroup_index

Type	Visibility	Attributes		Name
class(GASSpec_t),	private,	allocatable	::	GAS_spec
integer(kind=int64),	private,	allocatable	::	allowed_composition_indices(:)
integer,	private		::	N	The particle number.

Constructor

private pure function construct_SuperGroupIndexer_t (GAS_spec, N)

Type-Bound Procedures

procedure , public :: nEl => get_nEl Function
procedure , public :: idx_supergroup => get_supergroup_idx Function
procedure , public :: idx_nI => get_supergroup_idx_det Function
procedure , public :: lookup_supergroup_idx Function
procedure , public :: n_supergroups => get_n_supergroups Function
procedure , public :: get_supergroups => indexer_get_supergroups Function

Functions

public elemental function n_compositions(k, n) result(res)

Return the number of compositions for k summands and a sum of n

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	k
integer,	intent(in)			::	n

Return Value integer(kind=int64)

private pure function next_composition(previous) result(res)

Return the next composition.

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	previous(:)

Return Value integer, (size(previous))

public pure function get_compositions(k, n) result(res)

Get the ordered compositions of n into k summands.

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	k
integer,	intent(in)			::	n

Return Value integer, allocatable, (:,:)

public pure function composition_idx(composition) result(idx)

Return the composition index for a given composition.

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	composition(:)

Return Value integer(kind=int64)

public pure function composition_from_idx(k, N, idx) result(composition)

Return the composition for a given composition index

Arguments

Type	Intent		Name
integer,	intent(in)	::	k	`k` is the number of summands (`k == size(composition)`).
integer,	intent(in)	::	N	`N` is the sum over the composition (`N == sum(composition)`).
integer(kind=int64),	intent(in)	::	idx	The composition index.

Return Value integer, (k)

public pure function get_supergroups(GAS_spec, N) result(res)

Get the ordered compositions of n into k summands constrained by cumulative minima and maxima.

Arguments

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

Return Value integer, allocatable, (:,:)

public pure function get_first_supergroup(GAS_spec, N) result(res)

Return the first supergroup

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec	GAS constraints
integer,	intent(in)			::	N	Particle number

Return Value integer, (GAS_spec%nGAS())

public pure function get_last_supergroup(GAS_spec, N) result(res)

Return the last supergroup

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	GAS_spec	GAS constraints
integer,	intent(in)			::	N	Particle number

Return Value integer, (GAS_spec%nGAS())

public pure function next_supergroup(GAS_spec, comp_idx_last, previous) result(res)

Return the next supergoup

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	GAS_spec
integer(kind=int64),	intent(in)	::	comp_idx_last	The composition index of the last supergroup that can be generated. “Last” as defined by lexicographically decreasing order.
integer,	intent(in)	::	previous(:)	The previous supergroup.

Return Value integer, (size(previous))

private pure function move_particles_local(GAS_spec, previous, src, tgt) result(res)

Move particles from src -> tgt and as many particles as possible from the right of tgt.

Arguments

Type	Intent		Name
type(LocalGASSpec_t),	intent(in)	::	GAS_spec
integer,	intent(in)	::	previous(:)	The previous supergroup
integer,	intent(in)	::	src	Source and target GAS space
integer,	intent(in)	::	tgt	Source and target GAS space

Return Value integer, (size(previous))

private pure function move_particles_cumul(GAS_spec, previous, src, tgt) result(res)

Move particles from src -> tgt and as many particles as possible from the right of tgt.

Arguments

Type	Intent		Name
type(CumulGASSpec_t),	intent(in)	::	GAS_spec
integer,	intent(in)	::	previous(:)	The previous supergroup
integer,	intent(in)	::	src	Source and target GAS space
integer,	intent(in)	::	tgt	Source and target GAS space

Return Value integer, (size(previous))

private pure function get_allowed_composition_indices(GAS_spec, N) result(res)

Arguments

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

Return Value integer(kind=int64), allocatable, (:)

private pure function get_n_supergroups(this) result(res)

Get the number of possible supergroups.

Arguments

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

Return Value integer

private elemental function get_nEl(this)

Arguments

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

Return Value integer

private pure function indexer_get_supergroups(this) result(res)

Get the ordered compositions of n into k summands constrained by cumulative minima and maxima.

Arguments

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

Return Value integer, allocatable, (:,:)

private pure function get_supergroup_idx(this, supergroup) result(idx)

Arguments

Type	Intent	Optional	Attributes		Name
class(SuperGroupIndexer_t),	intent(in)			::	this
integer,	intent(in)			::	supergroup(:)

Return Value integer

private pure function get_supergroup_idx_det(this, nI) result(idx)

Calculate the supergroup index for a determinant nI

Arguments

Type	Intent	Optional	Attributes		Name
class(SuperGroupIndexer_t),	intent(in)			::	this
integer,	intent(in)			::	nI(:)	The determinant for which the supergroup index should be calculated.

Return Value integer

private function lookup_supergroup_idx(this, idet, nI) result(idx)

Use a precomputed supergroup index from global_det_data.

Arguments

Type	Intent		Name
class(SuperGroupIndexer_t),	intent(in)	::	this
integer,	intent(in)	::	idet	The index of nI in the FciMCData::CurrentDets array.
integer,	intent(in)	::	nI(:)	The determinant for which the supergroup index should be calculated.

Return Value integer

private pure function construct_SuperGroupIndexer_t(GAS_spec, N) result(idxer)

Arguments

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

Return Value type(SuperGroupIndexer_t)

private elemental function has_enough_room(GAS_spec, N)

Arguments

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

Return Value logical

Subroutines

private pure subroutine find_flip_local(GAS_spec, sg, src, tgt)

Find source and target to transfer particle

Arguments

Type	Intent		Name
type(LocalGASSpec_t),	intent(in)	::	GAS_spec
integer,	intent(in)	::	sg(:)	A given supergroup
integer,	intent(out)	::	src	Source and target GAS space. If no possible movement with `src <= tgt` exists, then `tgt == 0`.
integer,	intent(out)	::	tgt	Source and target GAS space. If no possible movement with `src <= tgt` exists, then `tgt == 0`.

private pure subroutine find_flip_cumul(GAS_spec, sg, src, tgt)

Find source and target to transfer particle

Arguments

Type	Intent		Name
type(CumulGASSpec_t),	intent(in)	::	GAS_spec
integer,	intent(in)	::	sg(:)	A given supergroup
integer,	intent(out)	::	src	Source and target GAS space. If no possible movement with `src <= tgt` exists, then `tgt == 0`.
integer,	intent(out)	::	tgt	Source and target GAS space. If no possible movement with `src <= tgt` exists, then `tgt == 0`.

gasci_supergroup_index Module

Contents

Uses

Contents

Variables

Interfaces

public interface SuperGroupIndexer_t

private pure function construct_SuperGroupIndexer_t(GAS_spec, N) result(idxer)

Arguments

Return Value type(SuperGroupIndexer_t)

Derived Types

type, public :: SuperGroupIndexer_t

Components

Constructor

Type-Bound Procedures

Functions

public elemental function n_compositions(k, n) result(res)

Arguments

Return Value integer(kind=int64)

private pure function next_composition(previous) result(res)

Arguments

Return Value integer, (size(previous))

public pure function get_compositions(k, n) result(res)

Arguments

Return Value integer, allocatable, (:,:)

public pure function composition_idx(composition) result(idx)

Arguments

Return Value integer(kind=int64)

public pure function composition_from_idx(k, N, idx) result(composition)

Arguments

Return Value integer, (k)

public pure function get_supergroups(GAS_spec, N) result(res)

Arguments

Return Value integer, allocatable, (:,:)

public pure function get_first_supergroup(GAS_spec, N) result(res)

Arguments

Return Value integer, (GAS_spec%nGAS())

public pure function get_last_supergroup(GAS_spec, N) result(res)

Arguments

Return Value integer, (GAS_spec%nGAS())

public pure function next_supergroup(GAS_spec, comp_idx_last, previous) result(res)

Arguments

Return Value integer, (size(previous))

private pure function move_particles_local(GAS_spec, previous, src, tgt) result(res)

Arguments

Return Value integer, (size(previous))

private pure function move_particles_cumul(GAS_spec, previous, src, tgt) result(res)

Arguments

Return Value integer, (size(previous))

private pure function get_allowed_composition_indices(GAS_spec, N) result(res)

Arguments

Return Value integer(kind=int64), allocatable, (:)

private pure function get_n_supergroups(this) result(res)

Arguments

Return Value integer

private elemental function get_nEl(this)

Arguments

Return Value integer

private pure function indexer_get_supergroups(this) result(res)

Arguments

Return Value integer, allocatable, (:,:)

private pure function get_supergroup_idx(this, supergroup) result(idx)

Arguments

Return Value integer

private pure function get_supergroup_idx_det(this, nI) result(idx)

Arguments

Return Value integer

private function lookup_supergroup_idx(this, idet, nI) result(idx)

Arguments

Return Value integer

private pure function construct_SuperGroupIndexer_t(GAS_spec, N) result(idxer)

Arguments

Return Value type(SuperGroupIndexer_t)

private elemental function has_enough_room(GAS_spec, N)

Arguments

Return Value logical

Subroutines

private pure subroutine find_flip_local(GAS_spec, sg, src, tgt)

Arguments

private pure subroutine find_flip_cumul(GAS_spec, sg, src, tgt)