guga_data – NECI

Uses

Variables

Type	Visibility	Attributes		Name		Initial
type(GeneratorType_Values_t),	public,	parameter	::	gen_type	=	GeneratorType_Values_t()
integer,	public,	parameter	::	n_excit_type_bits	=	5
integer,	public,	parameter	::	n_excit_lvl_bits	=	2
integer,	public,	parameter	::	n_excit_info_bits	=	n_excit_type_bits+n_excit_lvl_bits
integer,	public,	parameter	::	pos_excit_type_bits	=	int(bit_size(1_int_rdm))-n_excit_type_bits
integer,	public,	parameter	::	pos_excit_lvl_bits	=	int(bit_size(1_int_rdm))-n_excit_info_bits
integer,	private		::	i_
integer(kind=int_rdm),	private,	parameter	::	excitLvl_bitmask	=	ishft(int(sum([(2**i_, i_=0, n_excit_lvl_bits-1)]), int_rdm), pos_excit_lvl_bits)
integer(kind=int_rdm),	private,	parameter	::	excitType_bitmask	=	ishft(int(sum([(2**i_, i_=0, n_excit_type_bits-1)]), int_rdm), pos_excit_type_bits)
integer(kind=int_rdm),	private,	parameter	::	excitInfo_bitmask	=	ior(excitLvl_bitmask, excitType_bitmask)
integer(kind=int_rdm),	public,	parameter	::	rdm_ind_bitmask	=	not(excitInfo_bitmask)
integer,	public,	parameter	::	n_excit_index_bits	=	8
type(ExcitationTypeValues_t),	public,	parameter	::	excit_type	=	ExcitationTypeValues_t()
type(ExcitationType_t),	public,	parameter	::	excit_type_arr(0:25)	=	[excit_type%invalid, excit_type%weight, excit_type%single, excit_type%raising, excit_type%lowering, excit_type%non_overlap, excit_type%single_overlap_lowering, excit_type%single_overlap_raising, excit_type%single_overlap_L_to_R, excit_type%single_overlap_R_to_L, excit_type%double_lowering, excit_type%double_raising, excit_type%double_L_to_R_to_L, excit_type%double_R_to_L_to_R, excit_type%double_L_to_R, excit_type%double_R_to_L, excit_type%fullstop_lowering, excit_type%fullstop_raising, excit_type%fullstop_L_to_R, excit_type%fullstop_R_to_L, excit_type%fullstart_lowering, excit_type%fullstart_raising, excit_type%fullstart_L_to_R, excit_type%fullstart_R_to_L, excit_type%fullstart_stop_alike, excit_type%fullstart_stop_mixed]
type(ExcitationType_t),	public,	parameter	::	valid_excit_type_arr(1:25)	=	excit_type_arr(1:25)
type(ExcitationType_t),	public,	parameter	::	non_trivial_double_excit_type_arr(8:25)	=	excit_type_arr(8:25)
type(DistinctDoubleTypeVals_t),	public,	parameter	::	distinct_doubles	=	DistinctDoubleTypeVals_t()
type(DistinctDoubleType_t),	public,	parameter	::	distinct_doubles_arr(0:19)	=	[distinct_doubles%invalid, distinct_doubles%jijk, distinct_doubles%ijkj, distinct_doubles%ikjk, distinct_doubles%kikj, distinct_doubles%jikk, distinct_doubles%ijkk, distinct_doubles%ijik, distinct_doubles%jiki, distinct_doubles%iikj, distinct_doubles%iijk, distinct_doubles%ijij, distinct_doubles%jiji, distinct_doubles%iijj, distinct_doubles%ikjl, distinct_doubles%kilj, distinct_doubles%ijkl, distinct_doubles%jilk, distinct_doubles%ijlk, distinct_doubles%jikl]
logical,	public		::	tGUGACore	=	.false.
integer(kind=TagIntType),	public		::	tag_excitations	=	0
integer(kind=TagIntType),	public		::	tag_tmp_excits	=	0
integer(kind=TagIntType),	public		::	tag_proje_list	=	0
type(ProcedurePtrArray_t),	private		::	singleMatElesGUGA(15)
integer,	private,	dimension(0:3,0:3,-1:2)	::	indArrOne	=	reshape((/2, 2, 2, -1, 2, 10, 14, 5, 2, -1, 3, 7, -1, 7, 5, 3, 2, 2, 2, -1, 2, 3, 12, 6, 2, -1, 11, 8, -1, 5, 7, 3, 2, 2, 2, -1, 2, 3, -1, 5, 2, 13, 10, 7, -1, 7, 5, 3, 2, 2, 2, -1, 2, 9, -1, 6, 2, 15, 3, 8, -1, 5, 7, 3/), (/4, 4, 4/))
type(ProcedurePtrArray_t),	private		::	doubleMatEleX1GUGA(45)
integer,	private,	dimension(0:3,0:3,-7:7)	::	indArrTwoX1	=	reshape((/2, -1, 2, -1, -1, 34, 32, 18, -1, -1, 2, -1, -1, -1, -1, 2, 2, -1, 2, -1, 2, 39, 43, 23, -1, -1, 39, -1, -1, -1, 15, 2, 2, -1, -1, -1, 2, 2, 33, -1, -1, -1, 45, -1, -1, -1, 3, 2, -1, -1, -1, -1, 16, -1, -1, -1, 2, -1, -1, -1, -1, 3, 7, -1, 1, 38, 7, 1, 12, 12, 40, 17, 38, 38, 7, 23, 1, 4, 20, 1, -1, 2, 21, -1, -1, -1, -1, 12, -1, -1, -1, 22, -1, -1, -1, -1, 2, 21, 16, 1, -1, 31, 33, 28, -1, 32, 35, 26, 1, -1, -1, 2, 2, 7, 12, -1, 28, 30, 44, 10, 26, 42, 34, 6, -1, 20, 17, 2, 2, -1, -1, 1, 11, 31, 37, -1, 5, 29, 35, -1, 1, 7, 12, 2, -1, -1, -1, -1, 2, -1, -1, -1, 21, -1, -1, -1, -1, 12, 8, -1, -1, 12, 40, -1, 40, -1, -1, 25, 7, -1, -1, 20, -1, 17, 9, -1, -1, 16, 2, -1, -1, -1, -1, 24, -1, -1, -1, 7, -1, -1, -1, -1, 2, 2, -1, -1, -1, 2, -1, -1, -1, 33, 30, 14, -1, -1, -1, 2, 2, 2, -1, -1, -1, 41, -1, -1, 2, 43, 41, 25, -1, 19, -1, 2, 2, -1, -1, -1, -1, 36, -1, -1, 2, 32, 2, -1, -1, 8, -1, 2/), (/4, 4, 15/))
type(ProcedurePtrArray_t),	private		::	doubleMatEleX0GUGA(17)
integer,	private,	dimension(0:3,0:3,-7:7)	::	indArrTwoX0	=	reshape((/1, -1, 1, -1, -1, 1, 1, 1, -1, -1, 1, -1, -1, -1, -1, 1, 1, -1, 1, -1, 1, 1, 1, 1, -1, -1, 1, -1, -1, -1, 1, 1, 1, -1, -1, -1, 1, 1, 1, -1, 1, -1, 1, -1, -1, -1, 1, 1, 1, -1, -1, -1, 14, 1, 2, -1, 1, -1, 2, -1, -1, 1, 7, 2, 1, 1, 7, 10, 7, 7, 1, 15, 1, 1, 7, 1, 11, 1, 17, 5, 1, 1, 16, -1, -1, 2, 2, 7, -1, -1, 1, 1, -1, -1, -1, 2, 2, 16, 14, 4, -1, 3, 1, 7, -1, 1, 3, 7, 4, -1, -1, 2, 2, 6, 6, -1, 6, 2, 1, 13, 6, 1, 2, 12, -1, 16, 14, 2, 2, -1, -1, 4, 13, 3, 1, -1, 12, 1, 3, -1, 4, 7, 7, 2, 1, -1, -1, -1, 1, 2, -1, -1, 16, 2, 1, -1, -1, 7, 1, 2, -1, 7, 1, 9, 1, -1, -1, 1, 7, -1, -1, 17, 8, 15, 1, -1, 1, 14, 1, -1, -1, 1, -1, 1, -1, 2, 2, 7, -1, -1, -1, 2, 1, 1, -1, -1, -1, 1, -1, -1, -1, 1, 1, 1, -1, -1, -1, 1, 1, 1, -1, -1, -1, 1, -1, -1, 1, 1, 1, 1, -1, 1, -1, 1, 1, -1, -1, -1, -1, 1, -1, -1, 1, 1, 1, -1, -1, 1, -1, 1/), (/4, 4, 15/))
type(ProcPtrArrTwo_t),	private		::	mixedGenFullStopMatEle(5)
integer,	private,	dimension(0:3, 0:3, -1:1)	::	indArrEnd	=	reshape([-1, -1, -1, -1, -1, -1, 5, -1, -1, -1, -1, -1, -1, -1, -1, -1, 1, -1, -1, -1, -1, 2, -1, -1, -1, -1, 3, -1, -1, -1, -1, 4, -1, -1, -1, -1, -1, -1, -1, -1, -1, 5, -1, -1, -1, -1, -1, -1], [4, 4, 3])
type(ProcedurePtrArray_t),	private		::	doubleContribution(7)
integer,	private,	dimension(0:3,0:3,-1:2)	::	indContr	=	reshape([1, -1, -1, -1, -1, 1, 7, -1, -1, -1, 3, -1, -1, -1, -1, 3, 1, -1, -1, -1, -1, 3, 5, -1, -1, -1, 1, -1, -1, -1, -1, 3, 1, -1, -1, -1, -1, 3, -1, -1, -1, 6, 1, -1, -1, -1, -1, 3, 1, -1, -1, -1, -1, 1, -1, -1, -1, 4, 3, -1, -1, -1, -1, 3], [4, 4, 4])
type(ProjE_t),	public,	allocatable	::	projE_replica(:)
integer,	public,	allocatable	::	orbitalIndex(:)

Interfaces

public interface ExcitationType_t

private elemental function construct_ExcitationType_t(n) result(res)

Arguments

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

Return Value type(ExcitationType_t)

public interface DistinctDoubleType_t

private elemental function construct_DistinctDoubleType_t_ijkl(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijkl_Index_t),	intent(in)			::	idx

Return Value type(DistinctDoubleType_t)

private elemental function construct_DistinctDoubleType_t_ijab(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijab_Index_t),	intent(in)			::	idx

Return Value type(DistinctDoubleType_t)

public interface DistinctDouble_t

private elemental function construct_DistinctDouble_t_ijkl(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijkl_Index_t),	intent(in)			::	idx

Return Value type(DistinctDouble_t)

private elemental function construct_DistinctDouble_t_ijab(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijab_Index_t),	intent(in)			::	idx

Return Value type(DistinctDouble_t)

Abstract Interfaces

abstract interface

private pure function dummyFunction(bValue) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	bValue

Return Value real(kind=dp)

abstract interface

private pure subroutine dummySubroutine(bValue, x0, x1)

Arguments

Type	Intent	Optional		Name
real(kind=dp),	intent(in)		::	bValue
real(kind=dp),	intent(out),	optional	::	x0
real(kind=dp),	intent(out),	optional	::	x1

Derived Types

type, public :: WeightData_t

Components

Type	Visibility		Name		Initial
real(kind=dp),	public	::	F	=	0.0_dp
real(kind=dp),	public	::	G	=	0.0_dp
real(kind=dp),	public	::	minus	=	0.0_dp
real(kind=dp),	public	::	plus	=	0.0_dp
real(kind=dp),	public	::	zero	=	0.0_dp

type, private :: GeneratorType_Values_t

Components

Type	Visibility		Name		Initial
integer,	public	::	R	=	1
integer,	public	::	L	=	-1
integer,	public	::	W	=	0

type, public, extends(EnumBase_t) :: ExcitationType_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val
character(len=30),	public		::	str

Constructor

private elemental function construct_ExcitationType_t (n)

Type-Bound Procedures

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

type, private :: ExcitationTypeValues_t

Components

Type	Visibility		Name		Initial
type(ExcitationType_t),	public	::	invalid	=	ExcitationType_t(0, 'invalid')
type(ExcitationType_t),	public	::	weight	=	ExcitationType_t(1, 'Weight')
type(ExcitationType_t),	public	::	single	=	ExcitationType_t(2, 'Single')
type(ExcitationType_t),	public	::	raising	=	ExcitationType_t(3, 'Weight + Raising')
type(ExcitationType_t),	public	::	lowering	=	ExcitationType_t(4, 'Weight + Lowering')
type(ExcitationType_t),	public	::	non_overlap	=	ExcitationType_t(5, 'Non Overlap')
type(ExcitationType_t),	public	::	single_overlap_lowering	=	ExcitationType_t(6, 'Single Overlap Lowering')
type(ExcitationType_t),	public	::	single_overlap_raising	=	ExcitationType_t(7, 'Single Overlap Raising')
type(ExcitationType_t),	public	::	single_overlap_L_to_R	=	ExcitationType_t(8, 'Single Overlap L to R')
type(ExcitationType_t),	public	::	single_overlap_R_to_L	=	ExcitationType_t(9, 'Single Overlap R to L')
type(ExcitationType_t),	public	::	double_lowering	=	ExcitationType_t(10, 'Double Lowering')
type(ExcitationType_t),	public	::	double_raising	=	ExcitationType_t(11, 'Double Raising')
type(ExcitationType_t),	public	::	double_L_to_R_to_L	=	ExcitationType_t(12, 'Double L to R to L')
type(ExcitationType_t),	public	::	double_R_to_L_to_R	=	ExcitationType_t(13, 'Double R to L to R')
type(ExcitationType_t),	public	::	double_L_to_R	=	ExcitationType_t(14, 'Double L to R')
type(ExcitationType_t),	public	::	double_R_to_L	=	ExcitationType_t(15, 'Double R to L')
type(ExcitationType_t),	public	::	fullstop_lowering	=	ExcitationType_t(16, 'Fullstop Lowering')
type(ExcitationType_t),	public	::	fullstop_raising	=	ExcitationType_t(17, 'Fullstop Raising')
type(ExcitationType_t),	public	::	fullstop_L_to_R	=	ExcitationType_t(18, 'Fullstop L to R')
type(ExcitationType_t),	public	::	fullstop_R_to_L	=	ExcitationType_t(19, 'Fullstop R to L')
type(ExcitationType_t),	public	::	fullstart_lowering	=	ExcitationType_t(20, 'Fullstart Lowering')
type(ExcitationType_t),	public	::	fullstart_raising	=	ExcitationType_t(21, 'Fullstart Raising')
type(ExcitationType_t),	public	::	fullstart_L_to_R	=	ExcitationType_t(22, 'Fullstart L to R')
type(ExcitationType_t),	public	::	fullstart_R_to_L	=	ExcitationType_t(23, 'Fullstart R to L')
type(ExcitationType_t),	public	::	fullstart_stop_alike	=	ExcitationType_t(24, 'Fullstart to Fullstop Alike')
type(ExcitationType_t),	public	::	fullstart_stop_mixed	=	ExcitationType_t(25, 'Fullstart to Fullstop Mixed')

type, public, extends(EnumBase_t) :: DistinctDoubleType_t

This represents a distinct double excitation (compare Table 4.3 of [@DobrautzThesis2019]) A distinct double excitation consists of the two double excitations $e_{ij,kl}$ which are connected by exchange $e_{il,kj}$ .

Components

Type	Visibility		Name		Initial
integer,	public	::	val
type(ExcitationType_t),	public	::	repr			The two subtypes usually do not differ. If the two subtypes differ, then it is always a pairing with `non_overlap`. For this reason we can choose one representative. Read more…
type(ExcitationType_t),	public	::	other			The other Excitation that is not the representative
character(len=2),	public	::	label			The label in Table 4.3 of [@DobrautzThesis2019]
integer,	public	::	idx_for_repr(4)	=	[1, 2, 3, 4]	Store the permutation for outputting the representation index Read more…

Constructor

private elemental function construct_DistinctDoubleType_t_ijkl (idx)
private elemental function construct_DistinctDoubleType_t_ijab (idx)

Type-Bound Procedures

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

type, public :: DistinctDoubleTypeVals_t

Components

Type	Visibility		Name		Initial
type(DistinctDoubleType_t),	public	::	invalid	=	DistinctDoubleType_t(0, excit_type%invalid, excit_type%invalid, '')
type(DistinctDoubleType_t),	public	::	jijk	=	DistinctDoubleType_t(1, excit_type%single_overlap_L_to_R, excit_type%single_overlap_L_to_R, '1a')
type(DistinctDoubleType_t),	public	::	ijkj	=	DistinctDoubleType_t(2, excit_type%single_overlap_R_to_L, excit_type%single_overlap_R_to_L, '1b')
type(DistinctDoubleType_t),	public	::	ikjk	=	DistinctDoubleType_t(3, excit_type%fullstop_raising, excit_type%fullstop_raising, '1c')
type(DistinctDoubleType_t),	public	::	kikj	=	DistinctDoubleType_t(4, excit_type%fullstop_lowering, excit_type%fullstop_lowering, '1d')
type(DistinctDoubleType_t),	public	::	jikk	=	DistinctDoubleType_t(5, excit_type%fullstop_L_to_R, excit_type%non_overlap, '1e', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	ijkk	=	DistinctDoubleType_t(6, excit_type%fullstop_R_to_L, excit_type%non_overlap, '1f', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	ijik	=	DistinctDoubleType_t(7, excit_type%fullstart_raising, excit_type%fullstart_raising, '1g')
type(DistinctDoubleType_t),	public	::	jiki	=	DistinctDoubleType_t(8, excit_type%fullstart_lowering, excit_type%fullstart_lowering, '1h')
type(DistinctDoubleType_t),	public	::	iikj	=	DistinctDoubleType_t(9, excit_type%fullstart_R_to_L, excit_type%non_overlap, '1i', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	iijk	=	DistinctDoubleType_t(10, excit_type%fullstart_L_to_R, excit_type%non_overlap, '1j', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	ijij	=	DistinctDoubleType_t(11, excit_type%fullstart_stop_alike, excit_type%fullstart_stop_alike, '2a')
type(DistinctDoubleType_t),	public	::	jiji	=	DistinctDoubleType_t(12, excit_type%fullstart_stop_alike, excit_type%fullstart_stop_alike, '2b')
type(DistinctDoubleType_t),	public	::	iijj	=	DistinctDoubleType_t(13, excit_type%fullstart_stop_mixed, excit_type%non_overlap, '2c', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	ikjl	=	DistinctDoubleType_t(14, excit_type%double_raising, excit_type%double_raising, '3a', [3, 4, 1, 2])
type(DistinctDoubleType_t),	public	::	kilj	=	DistinctDoubleType_t(15, excit_type%double_lowering, excit_type%double_lowering, '3b')
type(DistinctDoubleType_t),	public	::	ijkl	=	DistinctDoubleType_t(16, excit_type%double_R_to_L_to_R, excit_type%non_overlap, '3c', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	jilk	=	DistinctDoubleType_t(17, excit_type%double_L_to_R_to_L, excit_type%non_overlap, '3d', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	ijlk	=	DistinctDoubleType_t(18, excit_type%double_R_to_L, excit_type%non_overlap, '3e', [1, 4, 3, 2])
type(DistinctDoubleType_t),	public	::	jikl	=	DistinctDoubleType_t(19, excit_type%double_L_to_R, excit_type%non_overlap, '3f', [1, 4, 3, 2])

type, public :: ijkl_Index_t

An index in the format of the Shavit papers [@Hinze1981] $e_{ijkl}$

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val(4)

Type-Bound Procedures

procedure, public :: extract_ijkl => extract_ijkl_Index_t
procedure, public :: convert => convert_ijkl_Index_t
procedure, public :: normalize => normalize_ijkl_Index_t
procedure, public :: is_normalized => is_normalized_ijkl_Index_t
procedure, public :: fuse => fuse_ijkl_Index_t

type, public :: ijab_Index_t

An index in the format of the rest of NECI [i, j, a, b] corresponds to $e_{aibj}$

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val(4)

Type-Bound Procedures

procedure, public :: extract_ijab => extract_ijab_Index_t
procedure, public :: convert => convert_ijab_Index_t
procedure, public :: normalize => normalize_ijab_Index_t
procedure, public :: is_normalized => is_normalized_ijab_Index_t
procedure, public :: fuse => fuse_ijab_Index_t

type, public :: DistinctDouble_t

Components

Type	Visibility	Attributes		Name		Initial
type(ijkl_Index_t),	public		::	idx
type(DistinctDoubleType_t),	public		::	typ

Constructor

private elemental function construct_DistinctDouble_t_ijkl (idx)
private elemental function construct_DistinctDouble_t_ijab (idx)

Type-Bound Procedures

procedure, public :: get_repr_excit_info
procedure, public :: get_repr_index
procedure, public :: fuse => fuse_DistinctDouble_t

type, public :: ExcitationInformation_t

Components

Type	Visibility		Name		Initial
type(ExcitationType_t),	public	::	typ	=	excit_type%invalid
integer,	public	::	i	=	-1
integer,	public	::	j	=	-1
integer,	public	::	k	=	-1
integer,	public	::	l	=	-1
integer,	public	::	fullStart	=	-1
integer,	public	::	fullEnd	=	-1
integer,	public	::	secondStart	=	-1
integer,	public	::	firstEnd	=	-1
integer,	public	::	weight	=	-1
integer,	public	::	overlap	=	-1
integer,	public	::	gen1	=	-2
integer,	public	::	gen2	=	-2
integer,	public	::	firstGen	=	-2
integer,	public	::	lastGen	=	-2
integer,	public	::	currentGen	=	-2
integer,	public	::	excitLvl	=	-1
real(kind=dp),	public	::	order	=	0.0_dp
real(kind=dp),	public	::	order1	=	0.0_dp
logical,	public	::	valid	=	.false.
logical,	public	::	spin_change	=	.false.
integer,	public	::	i_sg_start	=	-1	The supergroup from which the excitation starts. Only relevant for PropVec.

type, private :: ProcedurePtrArray_t

Components

Type	Visibility	Attributes		Name		Initial
procedure(dummyFunction),	public,	pointer, nopass	::	ptr	=>	null()

type, private :: ProcPtrArrTwo_t

Components

Type	Visibility	Attributes		Name		Initial
procedure(dummySubroutine),	public,	pointer, nopass	::	ptr	=>	null()

type, private :: ProjE_t

Components

Type	Visibility	Attributes		Name
integer(kind=n_int),	public,	allocatable	::	projE_ilut_list(:,:)
real(kind=dp),	public,	allocatable	::	projE_hel_list(:)
integer,	public,	allocatable	::	exlevel(:)
integer,	public		::	num_entries

type, public :: RdmContribList_t

Components

Type	Visibility	Attributes		Name
integer(kind=n_int),	public,	allocatable	::	ilut_list(:,:)
real(kind=dp),	public,	allocatable	::	rdm_contrib(:)
integer(kind=int_rdm),	public,	allocatable	::	rdm_ind(:)
integer,	public,	allocatable	::	repeat_count(:)

Functions

public elemental function getDoubleContribution(step1, step2, deltaB, genFlag, bValue) result(doubleContr)

Arguments

Type	Intent		Name
integer,	intent(in)	::	step1
integer,	intent(in)	::	step2
integer,	intent(in)	::	deltaB
integer,	intent(in)	::	genFlag
real(kind=dp),	intent(in)	::	bValue

Return Value real(kind=dp)

public elemental function getSingleMatrixElement(step1, step2, deltaB, genFlag, bValue) result(hElement)

Arguments

Type	Intent		Name
integer,	intent(in)	::	step1
integer,	intent(in)	::	step2
integer,	intent(in)	::	deltaB
integer,	intent(in)	::	genFlag
real(kind=dp),	intent(in)	::	bValue

Return Value real(kind=dp)

private pure function minFunBplus2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funBplus0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunBplus1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funBplus1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funSqrt2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunSqrt2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funOverRoot2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunOverR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_1_2overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_3_2overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_3_2overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

public pure function funA_0_2overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

public pure function minFunA_0_2_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_3_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_3_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_1_0_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_m1_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_m1_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_m1_0_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_m1_0_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

public pure function funA_2_0_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

public pure function minFunA_2_0_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_0_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_0_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_2_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_2_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_1_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_1_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_0_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

public pure function funA_3_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_3_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

public pure function funA_m1_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_m1_1_overR2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funB_2_3(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funD_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funD_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunD_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funB_1_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funB_0_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funD_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunD_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funD_m1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funB_m1_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunA_2_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunC_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunC_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunOverB_2_R2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunOverB_0_R2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunB_0_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funZero(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funPlus1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funMinus1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funTwo(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_0_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_2_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_1_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA_1_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funC_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funC_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funC_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunOverB_2(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funOverB_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function minFunOverB_1(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funOverB_0(b) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b

Return Value real(kind=dp)

private pure function funA(b, x, y) result(ret)

Arguments

Type	Intent		Name
real(kind=dp),	intent(in)	::	b
real(kind=dp),	intent(in)	::	x
real(kind=dp),	intent(in)	::	y

Return Value real(kind=dp)

private pure function funB(b, x, y) result(ret)

Arguments

Type	Intent		Name
real(kind=dp),	intent(in)	::	b
real(kind=dp),	intent(in)	::	x
real(kind=dp),	intent(in)	::	y

Return Value real(kind=dp)

private pure function funC(b, x) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b
real(kind=dp),	intent(in)			::	x

Return Value real(kind=dp)

private pure function funD(b, x) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b
real(kind=dp),	intent(in)			::	x

Return Value real(kind=dp)

private pure function funOverB(b, x) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	b
real(kind=dp),	intent(in)			::	x

Return Value real(kind=dp)

private elemental function construct_ExcitationType_t(n) result(res)

Arguments

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

Return Value type(ExcitationType_t)

private elemental function get_repr_index(this) result(res)

Return the index for the representation.

Arguments

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

Return Value type(ijkl_Index_t)

private elemental function get_repr_excit_info(this, i_sg_start) result(res)

Return the index for the representation.

Arguments

Type	Intent	Optional	Attributes		Name
class(DistinctDouble_t),	intent(in)			::	this
integer,	intent(in)			::	i_sg_start

Return Value type(ExcitationInformation_t)

private elemental function construct_DistinctDoubleType_t_ijkl(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijkl_Index_t),	intent(in)			::	idx

Return Value type(DistinctDoubleType_t)

private elemental function construct_DistinctDoubleType_t_ijab(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijab_Index_t),	intent(in)			::	idx

Return Value type(DistinctDoubleType_t)

private elemental function construct_DistinctDouble_t_ijkl(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijkl_Index_t),	intent(in)			::	idx

Return Value type(DistinctDouble_t)

private elemental function construct_DistinctDouble_t_ijab(idx) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(ijab_Index_t),	intent(in)			::	idx

Return Value type(DistinctDouble_t)

private elemental function normalize_ijab_Index_t(this) result(res)

Normalize such that i <= j and a <= b

Arguments

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

Return Value type(ijab_Index_t)

private elemental function normalize_ijkl_Index_t(this) result(res)

Normalize such that i <= k and j <= l

Arguments

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

Return Value type(ijkl_Index_t)

private elemental function convert_ijkl_Index_t(this) result(res)

Convert to the ijab_Index_t

Arguments

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

Return Value type(ijab_Index_t)

private elemental function convert_ijab_Index_t(this) result(res)

Convert to the ijkl_Index_t

Arguments

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

Return Value type(ijkl_Index_t)

private elemental function is_normalized_ijab_Index_t(this) result(res)

Check if index is normalized

Arguments

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

Return Value logical

private elemental function is_normalized_ijkl_Index_t(this) result(res)

Check if index is normalized

Arguments

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

Return Value logical

private elemental function fuse_ijkl_Index_t(this) result(res)

Fuse a normalized index i <= k and j <= l.

Arguments

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

Return Value integer(kind=int64)

private elemental function fuse_ijab_Index_t(this) result(res)

Fuse a normalized index i <= j and a <= b.

Arguments

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

Return Value integer(kind=int64)

public elemental function fused_to_ijkl(ijkl) result(idx)

Return a normalized index from a fused integer index

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	ijkl

Return Value type(ijkl_Index_t)

public elemental function fused_to_ijab(ijab) result(idx)

Return a normalized index from a fused integer index

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	ijab

Return Value type(ijab_Index_t)

private elemental function fuse_DistinctDouble_t(this) result(res)

Fuse a Distinct Double excitation

Arguments

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

Return Value integer(kind=int64)

public elemental function fused_to_DistinctDouble(n) result(distinct_double)

Return a Distinct Double excitation from a fused integer index

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	n

Return Value type(DistinctDouble_t)

Subroutines

public subroutine init_guga_data_procPtrs()

Arguments

None

public elemental subroutine getMixedFullStop(step1, step2, deltaB, bValue, x0_element, x1_element)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	step1
integer,	intent(in)		::	step2
integer,	intent(in)		::	deltaB
real(kind=dp),	intent(in)		::	bValue
real(kind=dp),	intent(out),	optional	::	x0_element
real(kind=dp),	intent(out),	optional	::	x1_element

public elemental subroutine getDoubleMatrixElement(step1, step2, deltaB, genFlag1, genFlag2, bValue, order, x0_element, x1_element)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	step1
integer,	intent(in)		::	step2
integer,	intent(in)		::	deltaB
integer,	intent(in)		::	genFlag1
integer,	intent(in)		::	genFlag2
real(kind=dp),	intent(in)		::	bValue
real(kind=dp),	intent(in)		::	order
real(kind=dp),	intent(out),	optional	::	x0_element
real(kind=dp),	intent(out),	optional	::	x1_element

private pure subroutine fullStop_00(b, x0, x1)

Arguments

Type	Intent	Optional		Name
real(kind=dp),	intent(in)		::	b
real(kind=dp),	intent(out),	optional	::	x0
real(kind=dp),	intent(out),	optional	::	x1

private pure subroutine fullStop_11(b, x0, x1)

Arguments

Type	Intent	Optional		Name
real(kind=dp),	intent(in)		::	b
real(kind=dp),	intent(out),	optional	::	x0
real(kind=dp),	intent(out),	optional	::	x1

private pure subroutine fullStop_12(b, x0, x1)

Arguments

Type	Intent	Optional		Name
real(kind=dp),	intent(in)		::	b
real(kind=dp),	intent(out),	optional	::	x0
real(kind=dp),	intent(out),	optional	::	x1

private pure subroutine fullStop_22(b, x0, x1)

Arguments

Type	Intent	Optional		Name
real(kind=dp),	intent(in)		::	b
real(kind=dp),	intent(out),	optional	::	x0
real(kind=dp),	intent(out),	optional	::	x1

private pure subroutine fullStop_33(b, x0, x1)

Arguments

Type	Intent	Optional		Name
real(kind=dp),	intent(in)		::	b
real(kind=dp),	intent(out),	optional	::	x0
real(kind=dp),	intent(out),	optional	::	x1

private elemental subroutine extract_ijab_Index_t(this, i, j, a, b)

Extract the values as integers

Arguments

Type	Intent		Name
class(ijab_Index_t),	intent(in)	::	this
integer,	intent(out)	::	i
integer,	intent(out)	::	j
integer,	intent(out)	::	a
integer,	intent(out)	::	b

private elemental subroutine extract_ijkl_Index_t(this, i, j, k, l)

Extract the values as integers

Arguments

Type	Intent		Name
class(ijkl_Index_t),	intent(in)	::	this
integer,	intent(out)	::	i
integer,	intent(out)	::	j
integer,	intent(out)	::	k
integer,	intent(out)	::	l

guga_data Module

Contents

Variables

Interfaces

Abstract Interfaces

Derived Types

Functions

Subroutines

Uses

Variables

Interfaces

public interface ExcitationType_t

private elemental function construct_ExcitationType_t(n) result(res)

Arguments

Return Value type(ExcitationType_t)

public interface DistinctDoubleType_t

private elemental function construct_DistinctDoubleType_t_ijkl(idx) result(res)

Arguments

Return Value type(DistinctDoubleType_t)

private elemental function construct_DistinctDoubleType_t_ijab(idx) result(res)

Arguments

Return Value type(DistinctDoubleType_t)

public interface DistinctDouble_t

private elemental function construct_DistinctDouble_t_ijkl(idx) result(res)

Arguments

Return Value type(DistinctDouble_t)

private elemental function construct_DistinctDouble_t_ijab(idx) result(res)

Arguments

Return Value type(DistinctDouble_t)

Abstract Interfaces

abstract interface

private pure function dummyFunction(bValue) result(ret)

Arguments

Return Value real(kind=dp)

abstract interface

private pure subroutine dummySubroutine(bValue, x0, x1)

Arguments

Derived Types

type, public :: WeightData_t

Components

type, private :: GeneratorType_Values_t

Components

type, public, extends(EnumBase_t) :: ExcitationType_t

Components

Constructor

Type-Bound Procedures

type, private :: ExcitationTypeValues_t

Components

type, public, extends(EnumBase_t) :: DistinctDoubleType_t

Components

Constructor

Type-Bound Procedures

type, public :: DistinctDoubleTypeVals_t

Components

type, public :: ijkl_Index_t

Components

Type-Bound Procedures

type, public :: ijab_Index_t

Components

Type-Bound Procedures

type, public :: DistinctDouble_t

Components

Constructor

Type-Bound Procedures

type, public :: ExcitationInformation_t

Components

type, private :: ProcedurePtrArray_t

Components

type, private :: ProcPtrArrTwo_t

Components

type, private :: ProjE_t

Components

type, public :: RdmContribList_t

Components

Functions

public elemental function getDoubleContribution(step1, step2, deltaB, genFlag, bValue) result(doubleContr)

Arguments

Return Value real(kind=dp)

public elemental function getSingleMatrixElement(step1, step2, deltaB, genFlag, bValue) result(hElement)

Arguments