gasci – NECI

Uses

Variables

Type	Visibility	Attributes		Name		Initial
logical,	public		::	tGAS	=	.false.	Are we restricting excitations
type(possible_GAS_exc_gen_t),	public,	parameter	::	possible_GAS_exc_gen	=	possible_GAS_exc_gen_t()
type(GAS_exc_gen_t),	public,	allocatable	::	GAS_exc_gen
type(GAS_SpecKind_vals_t),	public,	parameter	::	GAS_spec_kind_vals	=	GAS_SpecKind_vals_t()
class(GASSpec_t),	public,	allocatable	::	GAS_specification
class(GASSpec_t),	public,	allocatable	::	P_specification

Interfaces

public interface LocalGASSpec_t

private pure function construct_LocalGASSpec_t(n_min, n_max, spat_GAS_orbs, nEl, recoupling) result(GAS_spec)

Constructor of LocalGASSpec_t

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	n_min(:)	Minimum particle number per GAS space.
integer,	intent(in)		::	n_max(:)	Maximum particle number per GAS space.
integer,	intent(in)		::	spat_GAS_orbs(:)	GAS space for the i-th spatial orbital.
integer,	intent(in)		::	nEl	Number of particles.
logical,	intent(in),	optional	::	recoupling	Exchange double excitations that recouple the spin are allowed

Return Value type(LocalGASSpec_t)

public interface CumulGASSpec_t

private pure function construct_CumulGASSpec_t(cn_min, cn_max, spat_GAS_orbs, nEl, recoupling) result(GAS_spec)

Constructor of CumulGASSpec_t

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	cn_min(:)	Cumulative minimum particle number.
integer,	intent(in)		::	cn_max(:)	Cumulative maximum particle number.
integer,	intent(in)		::	spat_GAS_orbs(:)	GAS space for the i-th spatial orbital.
integer,	intent(in)		::	nEl	Number of particles.
logical,	intent(in),	optional	::	recoupling	Exchange double excitations that recouple the spin are allowed

Return Value type(CumulGASSpec_t)

public interface FlexibleGASSpec_t

private pure function construct_FlexibleGASSpec_t(supergroups, spat_GAS_orbs, recoupling) result(GAS_spec)

Constructor of FlexibleGASSpec_t

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	supergroups(:,:)	The allowed supergroups.
integer,	intent(in)		::	spat_GAS_orbs(:)	GAS space for the i-th spatial orbital.
logical,	intent(in),	optional	::	recoupling	Exchange double excitations that recouple the spin are allowed

Return Value type(FlexibleGASSpec_t)

Abstract Interfaces

abstract interface

private pure function contains_supergroup_t(this, supergroup)

Arguments

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

Return Value logical

abstract interface

private pure function is_valid_t(this, n_basis)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this
integer,	intent(in),	optional		::	n_basis

Return Value logical

abstract interface

private pure function get_possible_spaces_t(this, supergroup, add_holes, add_particles, n_total) result(spaces)

Return the GAS spaces, where one particle can be created.

The returned array can be empty (allocated, but size == 0).

Arguments

Type	Intent	Optional		Name
class(GASSpec_t),	intent(in)		::	this	Specification of GAS spaces.
integer,	intent(in)		::	supergroup(size(this%GAS_sizes))	The particles per GAS space.
integer,	intent(in),	optional	::	add_holes(:)	An index of orbitals where particles should be deleted before creating the new particle.
integer,	intent(in),	optional	::	add_particles(:)	Index of orbitals where particles should be created before creating the new particle.
integer,	intent(in),	optional	::	n_total	The total number of particles that will be created. Defaults to one. (Relevant for double excitations)

Return Value integer, allocatable, (:)

abstract interface

private subroutine write_to_t(this, iunit)

Write a string representation of this GAS specification to iunit

Arguments

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

Derived Types

type, private, extends(EnumBase_t) :: GAS_exc_gen_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val

Type-Bound Procedures

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

type, private :: possible_GAS_exc_gen_t

Components

Type	Visibility		Name		Initial
type(GAS_exc_gen_t),	public	::	DISCONNECTED	=	GAS_exc_gen_t(1)
type(GAS_exc_gen_t),	public	::	ON_FLY_HEAT_BATH	=	GAS_exc_gen_t(2)
type(GAS_exc_gen_t),	public	::	DISCARDING	=	GAS_exc_gen_t(3)
type(GAS_exc_gen_t),	public	::	PCHB	=	GAS_exc_gen_t(4)

type, public, extends(EnumBase_t) :: GAS_SpecKind_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val

Type-Bound Procedures

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

type, public :: GAS_SpecKind_vals_t

Components

Type	Visibility		Name		Initial
type(GAS_SpecKind_t),	public	::	LOCAL	=	GAS_SpecKind_t(1)
type(GAS_SpecKind_t),	public	::	CUMULATIVE	=	GAS_SpecKind_t(2)
type(GAS_SpecKind_t),	public	::	FLEXIBLE	=	GAS_SpecKind_t(3)

type, public, abstract :: GASSpec_t

Speficies the GAS spaces.

Components

Type	Visibility	Attributes		Name
integer,	private,	allocatable	::	GAS_table(:)	GAS_table(i) returns the GAS space for the i-th spin orbital
integer,	private,	allocatable	::	GAS_sizes(:)	The number of spin orbitals per GAS space
integer,	private		::	largest_GAS_size	maxval(GAS_sizes)
integer,	private,	allocatable	::	splitted_orbitals(:,:)	This is the preimage of `GASSpec_t%GAS_table.` Read more…
logical,	private		::	lookup_is_connected	These lookup variables stay valid, because the data structure is immutable
logical,	private		::	exchange_recoupling	Do we do exchange recoupling?
integer,	private		::	N_particle	The particle number

Type-Bound Procedures

procedure(contains_supergroup_t), public, deferred :: contains_supergroup
procedure(is_valid_t), public, deferred :: is_valid
procedure(write_to_t), public, deferred :: write_to
procedure(get_possible_spaces_t), public, deferred :: get_possible_spaces
procedure, public :: get_possible_holes
procedure, private :: contains_conf_nI
procedure, private :: contains_conf_csf
generic, public :: contains_conf => contains_conf_nI
generic, public :: contains_conf => contains_conf_csf
procedure, public :: contains_ilut
procedure, public :: is_connected => get_is_connected
procedure, public :: nGAS => get_nGAS
procedure, public :: max_GAS_size => get_max_GAS_size
procedure, public :: recoupling
procedure, public :: n_spin_orbs => get_nOrbs
procedure, public :: nEl => get_nEl
generic, public :: GAS_size => get_GAS_size_i, get_GAS_size_idx, get_GAS_size_all
procedure, private :: get_GAS_size_i
procedure, private :: get_GAS_size_idx
procedure, private :: get_GAS_size_all
procedure, public :: get_iGAS
procedure, public :: get_orb_idx
procedure, private :: count_per_GAS_nI
procedure, private :: count_per_GAS_csf
generic, public :: count_per_GAS => count_per_GAS_nI, count_per_GAS_csf
procedure, private :: is_allowed_single
procedure, private :: is_allowed_double
procedure, private :: is_allowed_triple
procedure, private :: is_allowed_distinct_double
generic, public :: is_allowed => is_allowed_single, is_allowed_double, is_allowed_triple, 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 :: get_available_singles
procedure, public :: get_available_doubles
procedure, public :: gen_all_excits

type, public, extends(GASSpec_t) :: LocalGASSpec_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	private,	allocatable	::	min(:)			The indices are: `min(1 : nGAS), max(1 : nGAS)`. `min(iGAS)` specifies the minimum particle number per GAS space. `max(iGAS)` specifies the maximum particle number per GAS space.
integer,	private,	allocatable	::	max(:)			The indices are: `min(1 : nGAS), max(1 : nGAS)`. `min(iGAS)` specifies the minimum particle number per GAS space. `max(iGAS)` specifies the maximum particle number per GAS space.

Constructor

private pure function construct_LocalGASSpec_t (n_min, n_max, spat_GAS_orbs, nEl, recoupling)	Constructor of LocalGASSpec_t

Type-Bound Procedures

procedure, public :: get_possible_holes
generic, public :: contains_conf => contains_conf_nI
generic, public :: contains_conf => contains_conf_csf
procedure, public :: contains_ilut
procedure, public :: is_connected => get_is_connected
procedure, public :: nGAS => get_nGAS
procedure, public :: max_GAS_size => get_max_GAS_size
procedure, public :: recoupling
procedure, public :: n_spin_orbs => get_nOrbs
procedure, public :: nEl => get_nEl
generic, public :: GAS_size => get_GAS_size_i, get_GAS_size_idx, get_GAS_size_all
procedure, public :: get_iGAS
procedure, public :: get_orb_idx
generic, public :: count_per_GAS => count_per_GAS_nI, count_per_GAS_csf
generic, public :: is_allowed => is_allowed_single, is_allowed_double, is_allowed_triple, is_allowed_distinct_double
generic, public :: excite => excite_single, excite_double, excite_triple
procedure, public :: get_available_singles
procedure, public :: get_available_doubles
procedure, public :: gen_all_excits
procedure, public :: contains_supergroup => Local_contains_supergroup
procedure, public :: is_valid => Local_is_valid
procedure, public :: write_to => Local_write_to
procedure, public :: get_possible_spaces => Local_get_possible_spaces
generic, public :: get_min => get_min_i, get_min_all
procedure, private :: get_min_all
procedure, private :: get_min_i
generic, public :: get_max => get_max_i, get_max_all
procedure, private :: get_max_all
procedure, private :: get_max_i

type, public, extends(GASSpec_t) :: CumulGASSpec_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	private,	allocatable	::	c_min(:)			The indices are: `c_min(1 : nGAS), c_max(1 : nGAS)`. `c_min(iGAS)` specifies the cumulated minimum particle number per GAS space. `c_max(iGAS)` specifies the cumulated maximum particle number per GAS space.
integer,	private,	allocatable	::	c_max(:)			The indices are: `c_min(1 : nGAS), c_max(1 : nGAS)`. `c_min(iGAS)` specifies the cumulated minimum particle number per GAS space. `c_max(iGAS)` specifies the cumulated maximum particle number per GAS space.

Constructor

private pure function construct_CumulGASSpec_t (cn_min, cn_max, spat_GAS_orbs, nEl, recoupling)	Constructor of CumulGASSpec_t

Type-Bound Procedures

procedure, public :: get_possible_holes
generic, public :: contains_conf => contains_conf_nI
generic, public :: contains_conf => contains_conf_csf
procedure, public :: contains_ilut
procedure, public :: is_connected => get_is_connected
procedure, public :: nGAS => get_nGAS
procedure, public :: max_GAS_size => get_max_GAS_size
procedure, public :: recoupling
procedure, public :: n_spin_orbs => get_nOrbs
procedure, public :: nEl => get_nEl
generic, public :: GAS_size => get_GAS_size_i, get_GAS_size_idx, get_GAS_size_all
procedure, public :: get_iGAS
procedure, public :: get_orb_idx
generic, public :: count_per_GAS => count_per_GAS_nI, count_per_GAS_csf
generic, public :: is_allowed => is_allowed_single, is_allowed_double, is_allowed_triple, is_allowed_distinct_double
generic, public :: excite => excite_single, excite_double, excite_triple
procedure, public :: get_available_singles
procedure, public :: get_available_doubles
procedure, public :: gen_all_excits
procedure, public :: contains_supergroup => Cumul_contains_supergroup
procedure, public :: is_valid => Cumul_is_valid
procedure, public :: write_to => Cumul_write_to
procedure, public :: get_possible_spaces => Cumul_get_possible_spaces
generic, public :: get_cmin => get_cmin_i, get_cmin_all
procedure, private :: get_cmin_i
procedure, private :: get_cmin_all
generic, public :: get_cmax => get_cmax_i, get_cmax_all
procedure, private :: get_cmax_i
procedure, private :: get_cmax_all

type, public, extends(GASSpec_t) :: FlexibleGASSpec_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public,	allocatable	::	supergroups(:,:)			List the allowed supergroups. The indices are: (nGAS, n_supergroups)
integer(kind=int64),	public,	allocatable	::	composition_indices(:)

Constructor

private pure function construct_FlexibleGASSpec_t (supergroups, spat_GAS_orbs, recoupling)	Constructor of FlexibleGASSpec_t

Type-Bound Procedures

procedure, public :: get_possible_holes
generic, public :: contains_conf => contains_conf_nI
generic, public :: contains_conf => contains_conf_csf
procedure, public :: contains_ilut
procedure, public :: is_connected => get_is_connected
procedure, public :: nGAS => get_nGAS
procedure, public :: max_GAS_size => get_max_GAS_size
procedure, public :: recoupling
procedure, public :: n_spin_orbs => get_nOrbs
procedure, public :: nEl => get_nEl
generic, public :: GAS_size => get_GAS_size_i, get_GAS_size_idx, get_GAS_size_all
procedure, public :: get_iGAS
procedure, public :: get_orb_idx
generic, public :: count_per_GAS => count_per_GAS_nI, count_per_GAS_csf
generic, public :: is_allowed => is_allowed_single, is_allowed_double, is_allowed_triple, is_allowed_distinct_double
generic, public :: excite => excite_single, excite_double, excite_triple
procedure, public :: get_available_singles
procedure, public :: get_available_doubles
procedure, public :: gen_all_excits
procedure, public :: contains_supergroup => Flexible_contains_supergroup
procedure, public :: is_valid => Flexible_is_valid
procedure, public :: write_to => Flexible_write_to
procedure, public :: get_possible_spaces => Flexible_get_possible_spaces

Functions

private pure function get_nGAS(this)

Returns the total number of GAS spaces.

Arguments

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

Return Value integer

private pure function get_max_GAS_size(this)

Returns the size of the largest GAS space.

Arguments

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

Return Value integer

private pure function get_GAS_size_i(this, iGAS)

Returns the size of the i-th GAS space in number of spin orbitals.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	iGAS

Return Value integer

private pure function get_GAS_size_idx(this, idx) result(res)

Returns the sizes for GAS spaces specified in idx.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	idx(:)

Return Value integer, (size(idx))

private pure function get_GAS_size_all(this) result(res)

Returns the sizes for all GAS spaces.

Arguments

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

Return Value integer, (size(this%GAS_sizes))

private elemental function get_iGAS(this, spin_orb_idx)

Returns the GAS space for a given spin orbital index.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	spin_orb_idx

Return Value integer

private elemental function get_nOrbs(this)

Arguments

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

Return Value integer

private elemental function get_orb_idx(this, i, iGAS)

Returns the i-th spin orbital in the iGAS GAS space.

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
integer,	intent(in)	::	i
integer,	intent(in)	::	iGAS

Return Value integer

private pure function get_is_connected(this)

Query if there are connected GAS spaces under the GAS specification.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this	Specification of GAS spaces.

Return Value logical

private pure function contains_conf_nI(this, nI) result(res)

Query wether a determinant is contained in the GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this	Specification of GAS spaces.
integer,	intent(in)			::	nI(:)	An index of occupied spin orbitals.

Return Value logical

private pure function contains_conf_csf(this, csf_i) result(res)

Query wether a CSF is contained in the GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this	Specification of GAS spaces.
type(CSF_Info_t),	intent(in)			::	csf_i

Return Value logical

private elemental function recoupling(this)

Query whether we do exchange recoupling.

Arguments

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

Return Value logical

private elemental function get_nEl(this)

Get the number of electrons.

Arguments

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

Return Value integer

private pure function contains_ilut(this, ilut) result(res)

Query wether a determinant in bitmask format is contained in the GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this	Specification of GAS spaces.
integer(kind=n_int),	intent(in)			::	ilut(0:nIfTot)	An index of occupied spin orbitals.

Return Value logical

private pure function count_per_GAS_nI(this, occupied) result(supergroup)

Count the particles per GAS space. i.e. return the supergroup.

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	occupied(:)

Return Value integer, (get_nGAS(this))

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

Count the particles per GAS space. i.e. return the supergroup.

Arguments

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

Return Value integer, (this%nGAS())

public pure function get_name(impl) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(GAS_exc_gen_t),	intent(in)			::	impl

Return Value character(len=:), allocatable

private pure function excite_single(this, exc, supergroup) result(excited_supergroup)

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
type(Excite_1_t),	intent(in)	::	exc
integer,	intent(in)	::	supergroup(:)

Return Value integer, (size(supergroup))

private pure function excite_double(this, exc, supergroup) result(excited_supergroup)

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
type(Excite_2_t),	intent(in)	::	exc
integer,	intent(in)	::	supergroup(:)

Return Value integer, (size(supergroup))

private pure function excite_triple(this, exc, supergroup) result(excited_supergroup)

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
type(Excite_3_t),	intent(in)	::	exc
integer,	intent(in)	::	supergroup(:)

Return Value integer, (size(supergroup))

private pure function is_allowed_single(this, exc, supergroup)

Check if a single excitation is allowed.

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
type(Excite_1_t),	intent(in)	::	exc
integer,	intent(in)	::	supergroup(:)

Return Value logical

private pure function is_allowed_double(this, exc, supergroup)

Check if a double excitation is allowed.

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
type(Excite_2_t),	intent(in)	::	exc
integer,	intent(in)	::	supergroup(:)

Return Value logical

private pure function is_allowed_triple(this, exc, supergroup)

Check if a triple excitation is allowed.

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
type(Excite_3_t),	intent(in)	::	exc
integer,	intent(in)	::	supergroup(:)

Return Value logical

private pure function is_allowed_distinct_double(this, exc, supergroup)

Arguments

Type	Intent		Name
class(GASSpec_t),	intent(in)	::	this
type(DistinctDouble_t),	intent(in)	::	exc
integer,	intent(in)	::	supergroup(:)

Return Value logical

private pure function get_possible_holes(this, det_I, add_holes, add_particles, n_total, excess) result(possible_holes)

Return the possible holes where a particle can be created under GAS constraints.

Arguments

Type	Intent	Optional		Name
class(GASSpec_t),	intent(in)		::	this	Specification of GAS spaces.
integer,	intent(in)		::	det_I(:)	The starting determinant
integer,	intent(in),	optional	::	add_holes(:)	An index of orbitals where particles should be deleted before creating the new particle.
integer,	intent(in),	optional	::	add_particles(:)	An index of orbitals where particles should be created before creating the new particle.
integer,	intent(in),	optional	::	n_total	The total number of particles that will be created. Defaults to one.
type(SpinProj_t),	intent(in),	optional	::	excess	The current excess of spin projections. If a beta electron was deleted, the excess is (1 \cdot \alpha).

Return Value integer, allocatable, (:)

private pure function construct_LocalGASSpec_t(n_min, n_max, spat_GAS_orbs, nEl, recoupling) result(GAS_spec)

Constructor of LocalGASSpec_t

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	n_min(:)	Minimum particle number per GAS space.
integer,	intent(in)		::	n_max(:)	Maximum particle number per GAS space.
integer,	intent(in)		::	spat_GAS_orbs(:)	GAS space for the i-th spatial orbital.
integer,	intent(in)		::	nEl	Number of particles.
logical,	intent(in),	optional	::	recoupling	Exchange double excitations that recouple the spin are allowed

Return Value type(LocalGASSpec_t)

private pure function Local_contains_supergroup(this, supergroup) result(res)

Query wether a supergroup is contained in the GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(LocalGASSpec_t),	intent(in)			::	this	Specification of GAS spaces.
integer,	intent(in)			::	supergroup(:)	A supergroup.

Return Value logical

private pure function Local_is_valid(this, n_basis)

Check if the GAS specification is valid

Arguments

Type	Intent	Optional	Attributes		Name
class(LocalGASSpec_t),	intent(in)			::	this	Specification of GAS spaces with local constraints.
integer,	intent(in),	optional		::	n_basis

Return Value logical

private elemental function get_min_i(this, iGAS)

Returns the minimum particle number for a given GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(LocalGASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	iGAS

Return Value integer

private pure function get_min_all(this) result(res)

Returns the minimum particle number for all GAS spaces.

Arguments

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

Return Value integer, allocatable, (:)

private elemental function get_max_i(this, iGAS)

Returns the maximum particle number for a given GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(LocalGASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	iGAS

Return Value integer

private pure function get_max_all(this) result(res)

Returns the maximum particle number for all GAS spaces.

Arguments

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

Return Value integer, allocatable, (:)

private pure function Local_get_possible_spaces(this, supergroup, add_holes, add_particles, n_total) result(spaces)

Arguments

Type	Intent	Optional		Name
class(LocalGASSpec_t),	intent(in)		::	this
integer,	intent(in)		::	supergroup(size(this%GAS_sizes))
integer,	intent(in),	optional	::	add_holes(:)
integer,	intent(in),	optional	::	add_particles(:)
integer,	intent(in),	optional	::	n_total

Return Value integer, allocatable, (:)

private pure function construct_CumulGASSpec_t(cn_min, cn_max, spat_GAS_orbs, nEl, recoupling) result(GAS_spec)

Constructor of CumulGASSpec_t

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	cn_min(:)	Cumulative minimum particle number.
integer,	intent(in)		::	cn_max(:)	Cumulative maximum particle number.
integer,	intent(in)		::	spat_GAS_orbs(:)	GAS space for the i-th spatial orbital.
integer,	intent(in)		::	nEl	Number of particles.
logical,	intent(in),	optional	::	recoupling	Exchange double excitations that recouple the spin are allowed

Return Value type(CumulGASSpec_t)

private pure function Cumul_contains_supergroup(this, supergroup) result(res)

Query wether a supergroup is contained in the GAS space.

Arguments

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

Return Value logical

private pure function Cumul_is_valid(this, n_basis) result(is_valid)

Check if the GAS specification is valid

Arguments

Type	Intent	Optional	Attributes		Name
class(CumulGASSpec_t),	intent(in)			::	this	Specification of GAS spaces.
integer,	intent(in),	optional		::	n_basis	The number of spin orbitals.

Return Value logical

private elemental function get_cmin_i(this, iGAS)

Returns the minimum particle number for a given GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(CumulGASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	iGAS

Return Value integer

private pure function get_cmin_all(this) result(res)

Returns the minimum particle number for all GAS spaces.

Arguments

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

Return Value integer, allocatable, (:)

private elemental function get_cmax_i(this, iGAS)

Returns the maximum particle number for a given GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(CumulGASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	iGAS

Return Value integer

private pure function get_cmax_all(this) result(res)

Returns the maximum particle number for all GAS spaces.

Arguments

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

Return Value integer, allocatable, (:)

private pure function Cumul_get_possible_spaces(this, supergroup, add_holes, add_particles, n_total) result(spaces)

Arguments

Type	Intent	Optional		Name
class(CumulGASSpec_t),	intent(in)		::	this
integer,	intent(in)		::	supergroup(size(this%GAS_sizes))
integer,	intent(in),	optional	::	add_holes(:)
integer,	intent(in),	optional	::	add_particles(:)
integer,	intent(in),	optional	::	n_total

Return Value integer, allocatable, (:)

Lower and upper bound for spaces where a particle can be created. If no particle can be created, then spaces == 0 .

private pure function Flexible_contains_supergroup(this, supergroup) result(res)

Query wether a supergroup is contained in the GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(FlexibleGASSpec_t),	intent(in)			::	this	Specification of GAS spaces.
integer,	intent(in)			::	supergroup(:)	A supergroup.

Return Value logical

private pure function Flexible_is_valid(this, n_basis)

Check if the GAS specification is valid

Arguments

Type	Intent	Optional	Attributes		Name
class(FlexibleGASSpec_t),	intent(in)			::	this	Specification of GAS spaces with local constraints.
integer,	intent(in),	optional		::	n_basis

Return Value logical

private pure function Flexible_get_possible_spaces(this, supergroup, add_holes, add_particles, n_total) result(spaces)

Arguments

Type	Intent	Optional		Name
class(FlexibleGASSpec_t),	intent(in)		::	this
integer,	intent(in)		::	supergroup(size(this%GAS_sizes))
integer,	intent(in),	optional	::	add_holes(:)
integer,	intent(in),	optional	::	add_particles(:)
integer,	intent(in),	optional	::	n_total

Return Value integer, allocatable, (:)

private pure function construct_FlexibleGASSpec_t(supergroups, spat_GAS_orbs, recoupling) result(GAS_spec)

Constructor of FlexibleGASSpec_t

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	supergroups(:,:)	The allowed supergroups.
integer,	intent(in)		::	spat_GAS_orbs(:)	GAS space for the i-th spatial orbital.
logical,	intent(in),	optional	::	recoupling	Exchange double excitations that recouple the spin are allowed

Return Value type(FlexibleGASSpec_t)

public pure function tSD_GAS()

Doing GAS in Slater Determinant (SD) space

Arguments

None

Return Value logical

public pure function tGUGA_GAS()

Doing GAS in GUGA space

Arguments

None

Return Value logical

public pure function CAS_spec(n_el, n_spat_orbs)

Arguments

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

Return Value type(LocalGASSpec_t)

private pure function get_available_singles(this, det_I) result(singles_exc_list)

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this	Get all single excitated determinants from det_I that are allowed under GAS constraints.
integer,	intent(in)			::	det_I(:)

Return Value integer, allocatable, (:,:)

Dimension is (nEl, n_configurations)

private pure function get_available_doubles(this, det_I) result(doubles_exc_list)

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

Arguments

Type	Intent	Optional	Attributes		Name
class(GASSpec_t),	intent(in)			::	this
integer,	intent(in)			::	det_I(:)

Return Value integer, allocatable, (:,:)

public pure function frequency(N) result(res)

! Count the frequency of numbers in the array.

Arguments

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

Return Value integer, allocatable, (:)

Subroutines

private subroutine Local_write_to(this, iunit)

Arguments

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

private subroutine Cumul_write_to(this, iunit)

Write a string representation of this GAS specification to iunit

Arguments

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

private subroutine Flexible_write_to(this, iunit)

Arguments

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

public subroutine finalize_GAS()

Arguments

None

private subroutine 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(GASSpec_t),	intent(in)			::	this	GAS specification
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.

gasci Module

Contents

Variables

Interfaces

Abstract Interfaces

Derived Types

Functions

Subroutines

Uses

Variables

Interfaces

public interface LocalGASSpec_t

private pure function construct_LocalGASSpec_t(n_min, n_max, spat_GAS_orbs, nEl, recoupling) result(GAS_spec)

Arguments

Return Value type(LocalGASSpec_t)

public interface CumulGASSpec_t

private pure function construct_CumulGASSpec_t(cn_min, cn_max, spat_GAS_orbs, nEl, recoupling) result(GAS_spec)

Arguments

Return Value type(CumulGASSpec_t)

public interface FlexibleGASSpec_t

private pure function construct_FlexibleGASSpec_t(supergroups, spat_GAS_orbs, recoupling) result(GAS_spec)

Arguments

Return Value type(FlexibleGASSpec_t)

Abstract Interfaces

abstract interface

private pure function contains_supergroup_t(this, supergroup)

Arguments

Return Value logical

abstract interface

private pure function is_valid_t(this, n_basis)

Arguments

Return Value logical

abstract interface

private pure function get_possible_spaces_t(this, supergroup, add_holes, add_particles, n_total) result(spaces)

Arguments

Return Value integer, allocatable, (:)

abstract interface

private subroutine write_to_t(this, iunit)

Arguments

Derived Types

type, private, extends(EnumBase_t) :: GAS_exc_gen_t

Components

Type-Bound Procedures

type, private :: possible_GAS_exc_gen_t

Components

type, public, extends(EnumBase_t) :: GAS_SpecKind_t

Components

Type-Bound Procedures

type, public :: GAS_SpecKind_vals_t

Components

type, public, abstract :: GASSpec_t

Components

Type-Bound Procedures

type, public, extends(GASSpec_t) :: LocalGASSpec_t

Components

Constructor

Type-Bound Procedures

type, public, extends(GASSpec_t) :: CumulGASSpec_t

Components

Constructor

Type-Bound Procedures

type, public, extends(GASSpec_t) :: FlexibleGASSpec_t

Components

Constructor

Type-Bound Procedures

Functions

private pure function get_nGAS(this)

Arguments

Return Value integer

private pure function get_max_GAS_size(this)

Arguments

Return Value integer

private pure function get_GAS_size_i(this, iGAS)

Arguments

Return Value integer

private pure function get_GAS_size_idx(this, idx) result(res)

Arguments

Return Value integer, (size(idx))

private pure function get_GAS_size_all(this) result(res)

Arguments