gasci_supergroup_index

Uses

Interfaces

public interface GAS_SuperGroupIndexer_t

private pure function construct_SuperGroupIndexer_t(GAS_spec) result(idxer)

Arguments

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

Return Value type(GAS_SuperGroupIndexer_t)

Derived Types

type, public, extends(AlsoGUGA_PropertyIndexer_t) :: GAS_SuperGroupIndexer_t

Components

Type	Visibility	Attributes		Name
integer(kind=int64),	public,	allocatable	::	allowed_composition_indices(:)
integer,	public		::	n_spin_orbs_	The number of spin orbitals of underlying determinants.
integer,	public		::	prop_vec_sum_	The sum of the property vectors. In the case of PropVec this is the particle number.
integer,	public		::	prop_vec_dim_	The dimension of the property vector (corresponds to number of PropVec spaces for pure PropVec)
class(GASSpec_t),	public,	allocatable	::	GAS_spec

Constructor

private pure function construct_SuperGroupIndexer_t (GAS_spec)

Type-Bound Procedures

procedure, public :: idx_prop_vec
procedure, public :: idx_nI => get_idx_prop_vec_det
procedure, public :: n_prop_vecs => get_n_prop_vecs
procedure, public :: dyn_is_allowed
procedure, public :: prop_vec_dim
procedure, public :: n_spin_orbs
procedure, public :: prop_vec_sum
procedure, public :: idx_csf => get_prop_vec_idx_csf
generic, public :: lookup_prop_vec_idx => lookup_prop_vec_idx_nI, lookup_prop_vec_idx_CSF
generic, public :: is_allowed => is_allowed_single, is_allowed_double, is_allowed_triple, is_allowed_configurations, is_allowed_distinct_double
generic, public :: to_prop_vec => to_prop_vec_ni, to_prop_vec_csf
procedure, public :: get_prop_vecs => indexer_get_supergroups	We overwrite the `get_supergroups` method of the generalized indexer because this allows us a much larger number of GAS spaces for disconnected spaces.
procedure, private :: to_prop_vec_nI => to_supergroup_nI
procedure, private :: to_prop_vec_csf => to_supergroup_csf
procedure, private :: is_allowed_single
procedure, private :: is_allowed_double
procedure, private :: is_allowed_triple
procedure, private :: is_allowed_configurations
procedure, private :: is_allowed_distinct_double
procedure, private :: excite_single
procedure, private :: excite_double
procedure, private :: excite_triple
generic, public :: excite => excite_single, excite_double, excite_triple
procedure, public :: gen_all_excits => idxer_gen_all_excits
procedure, public :: write_to => GAS_write_to

Functions

public pure function get_supergroups(GAS_spec) 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

Return Value integer, allocatable, (:,:)

public pure function get_first_supergroup(GAS_spec) result(res)

Return the first supergroup

Arguments

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

Return Value integer, (GAS_spec%nGAS())

public pure function get_last_supergroup(GAS_spec) result(res)

Return the last supergroup

Arguments

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

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))

public pure function get_allowed_composition_indices(GAS_spec) result(res)

Arguments

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

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

private pure function construct_SuperGroupIndexer_t(GAS_spec) result(idxer)

Arguments

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

Return Value type(GAS_SuperGroupIndexer_t)

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(GAS_SuperGroupIndexer_t),	intent(in)			::	this

Return Value integer, allocatable, (:,:)

private pure function excite_single(this, exc, prop_vec) result(res)

Check if a single excitation is allowed.

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
type(Excite_1_t),	intent(in)	::	exc
integer,	intent(in)	::	prop_vec(:)

Return Value integer, (size(prop_vec))

private pure function excite_double(this, exc, prop_vec) result(res)

Check if a double excitation is allowed.

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
type(Excite_2_t),	intent(in)	::	exc
integer,	intent(in)	::	prop_vec(:)

Return Value integer, (size(prop_vec))

private pure function excite_triple(this, exc, prop_vec) result(res)

Check if a double excitation is allowed.

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
type(Excite_3_t),	intent(in)	::	exc
integer,	intent(in)	::	prop_vec(:)

Return Value integer, (size(prop_vec))

private pure function is_allowed_single(this, exc, prop_vec)

Check if a single excitation is allowed.

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
type(Excite_1_t),	intent(in)	::	exc
integer,	intent(in)	::	prop_vec(:)

Return Value logical

private pure function is_allowed_double(this, exc, prop_vec)

Check if a double excitation is allowed.

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
type(Excite_2_t),	intent(in)	::	exc
integer,	intent(in)	::	prop_vec(:)

Return Value logical

private pure function is_allowed_triple(this, exc, prop_vec)

Check if a double excitation is allowed.

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
type(Excite_3_t),	intent(in)	::	exc
integer,	intent(in)	::	prop_vec(:)

Return Value logical

private pure function is_allowed_distinct_double(this, exc, prop_vec)

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
type(DistinctDouble_t),	intent(in)	::	exc
integer,	intent(in)	::	prop_vec(:)

Return Value logical

private pure function is_allowed_configurations(this, nI, nJ)

Check if an excitation nI -> nJ is allowed.

Arguments

Type	Intent		Name
class(GAS_SuperGroupIndexer_t),	intent(in)	::	this
integer,	intent(in)	::	nI(nEl)
integer,	intent(in)	::	nJ(nEl)

Return Value logical

private pure function to_supergroup_nI(this, nI) result(supergroup)

Arguments

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

Return Value integer, (this%prop_vec_dim())

private pure function to_supergroup_csf(this, csf_i) result(supergroup)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_SuperGroupIndexer_t),	intent(in)			::	this
type(CSF_Info_t),	intent(in)			::	csf_i

Return Value integer, (this%prop_vec_dim())

public pure function get_CAS_indexer(n_el, n_spat_orbs) result(res)

Arguments

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

Return Value type(GAS_SuperGroupIndexer_t)

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`.

private subroutine idxer_gen_all_excits(this, nI, n_excits, det_list, ic)

Get all excitated determinants from det_I that are allowed under GAS constraints.

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_SuperGroupIndexer_t),	intent(in)			::	this
integer,	intent(in)			::	nI(:)	Starting determinant
integer,	intent(out)			::	n_excits	Number of determinants
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)	Allocatable array of determinants in ilut format
integer,	intent(in),	optional		::	ic	Optional input for excitation level (ic=1 => singles, ic=2 => doubles) If ommited generate all.

private subroutine GAS_write_to(this, iunit)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_SuperGroupIndexer_t),	intent(in)			::	this
integer,	intent(in)			::	iunit

gasci_supergroup_index Module

Contents

Interfaces

Derived Types

Functions

Subroutines

Uses

Interfaces

public interface GAS_SuperGroupIndexer_t

private pure function construct_SuperGroupIndexer_t(GAS_spec) result(idxer)

Arguments

Return Value type(GAS_SuperGroupIndexer_t)

Derived Types

type, public, extends(AlsoGUGA_PropertyIndexer_t) :: GAS_SuperGroupIndexer_t

Components

Constructor

Type-Bound Procedures

Functions

public pure function get_supergroups(GAS_spec) result(res)

Arguments

Return Value integer, allocatable, (:,:)

public pure function get_first_supergroup(GAS_spec) result(res)

Arguments

Return Value integer, (GAS_spec%nGAS())

public pure function get_last_supergroup(GAS_spec) 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))

public pure function get_allowed_composition_indices(GAS_spec) result(res)

Arguments

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

private pure function construct_SuperGroupIndexer_t(GAS_spec) result(idxer)

Arguments

Return Value type(GAS_SuperGroupIndexer_t)

private pure function indexer_get_supergroups(this) result(res)

Arguments

Return Value integer, allocatable, (:,:)

private pure function excite_single(this, exc, prop_vec) result(res)

Arguments

Return Value integer, (size(prop_vec))

private pure function excite_double(this, exc, prop_vec) result(res)

Arguments

Return Value integer, (size(prop_vec))

private pure function excite_triple(this, exc, prop_vec) result(res)

Arguments

Return Value integer, (size(prop_vec))

private pure function is_allowed_single(this, exc, prop_vec)

Arguments

Return Value logical

private pure function is_allowed_double(this, exc, prop_vec)

Arguments

Return Value logical

private pure function is_allowed_triple(this, exc, prop_vec)

Arguments

Return Value logical

private pure function is_allowed_distinct_double(this, exc, prop_vec)

Arguments

Return Value logical

private pure function is_allowed_configurations(this, nI, nJ)

Arguments

Return Value logical

private pure function to_supergroup_nI(this, nI) result(supergroup)

Arguments

Return Value integer, (this%prop_vec_dim())

private pure function to_supergroup_csf(this, csf_i) result(supergroup)

Arguments

Return Value integer, (this%prop_vec_dim())

public pure function get_CAS_indexer(n_el, n_spat_orbs) result(res)

Arguments

Return Value type(GAS_SuperGroupIndexer_t)

Subroutines

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