Inheritance diagram for alchemy_module::alchemyintegral:

Collaboration diagram for alchemy_module::alchemyintegral:

Public Member Functions
procedure, public	initialize_self => initialize_alchemy

procedure, public	finalize_self => finalize_alchemy

procedure, public	load_integrals => load_integrals_alchemy

procedure, public	get_integral_ijklm => get_integral_alchemy

procedure, public	destroy_integrals => destroy_integral_alchemy

procedure, public	write_geometries => write_geometries_alchemy

Public Member Functions inherited from baseintegral_module::baseintegral
procedure(generic_finalize), deferred	finalize_self

procedure(generic_initialize), deferred	initialize_self

procedure(generic_load), deferred	load_integrals

procedure(generic_get), deferred	get_integral_ijklm

procedure(generic_geometries), deferred	write_geometries

procedure(generic_destroy), deferred	destroy_integrals

procedure, public	initialize => initialize_base

procedure, public	finalize => finalize_base

procedure, public	write_matrix_header => base_write_header

procedure, public	get_core_energy

procedure, public	get_num_nuclei

procedure, public	get_integralf

Private Member Functions
procedure, private	count_num_pairs

procedure, private	generate_pairs

procedure, private	generate_pointer_table

procedure, private	generate_pair_index

procedure, private	generate_orbital_index

procedure, private	get_one_electron_index

procedure, private	get_two_electron_index

Private Attributes
real(wp), dimension(:), pointer	one_electron_integral

real(wp), dimension(:), pointer	two_electron_integral

integer	num_one_electron_integrals

integer	num_two_electron_integrals

integer	integral_ordering

integer	use_scf = 0

integer	num_unique_pairs
	How many IJKL pairs we have. More...

integer(longint), dimension(:,:), allocatable	pair_labels
	The list of unique labels. More...

integer, dimension(:), allocatable	num_orbitals_sym
	The number of labels per symmetry. More...

integer	max_number_pair_sets

integer, dimension(:), allocatable	num_two_electron_blocks

integer, dimension(:), allocatable	num_one_electron_blocks

integer, dimension(:), allocatable	one_electron_pointer

integer, dimension(:), allocatable	two_electron_pointer

integer	num_pq

integer	num_rs

integer	num_pair_idx

integer, dimension(:), allocatable	pair_idx
	the pair id More...

integer, dimension(:), allocatable	orbital_idx

integer, dimension(:), allocatable	symmetry_idx

Additional Inherited Members
Public Attributes inherited from baseintegral_module::baseintegral
integer, dimension(:), allocatable	orbital_mapping

integer	num_orbitals

real(wp)	core_energy

integer	positron_flag

logical	quantamoln_flag

integer	matrix_size
	Matrix header information. More...

integer, dimension(20)	nhe

integer, dimension(10)	nhd

integer	num_symmetries

integer	number_of_matrix_records

integer	nnuc

real(wp), dimension(41)	dtnuc

character(name_len_max)	name

Detailed Description

Definition at line 45 of file ALCHEMY_Module.f90.

Member Function/Subroutine Documentation

◆ count_num_pairs()

procedure, private alchemy_module::alchemyintegral::count_num_pairs

private

Definition at line 84 of file ALCHEMY_Module.f90.

◆ destroy_integrals()

procedure, public alchemy_module::alchemyintegral::destroy_integrals

Definition at line 82 of file ALCHEMY_Module.f90.

◆ finalize_self()

procedure, public alchemy_module::alchemyintegral::finalize_self

Definition at line 79 of file ALCHEMY_Module.f90.

◆ generate_orbital_index()

procedure, private alchemy_module::alchemyintegral::generate_orbital_index

private

Definition at line 88 of file ALCHEMY_Module.f90.

◆ generate_pair_index()

procedure, private alchemy_module::alchemyintegral::generate_pair_index

private

Definition at line 87 of file ALCHEMY_Module.f90.

◆ generate_pairs()

procedure, private alchemy_module::alchemyintegral::generate_pairs

private

Definition at line 85 of file ALCHEMY_Module.f90.

◆ generate_pointer_table()

procedure, private alchemy_module::alchemyintegral::generate_pointer_table

private

Definition at line 86 of file ALCHEMY_Module.f90.

◆ get_integral_ijklm()

procedure, public alchemy_module::alchemyintegral::get_integral_ijklm

Definition at line 81 of file ALCHEMY_Module.f90.

◆ get_one_electron_index()

procedure, private alchemy_module::alchemyintegral::get_one_electron_index

private

Definition at line 91 of file ALCHEMY_Module.f90.

◆ get_two_electron_index()

procedure, private alchemy_module::alchemyintegral::get_two_electron_index

private

Definition at line 92 of file ALCHEMY_Module.f90.

◆ initialize_self()

procedure, public alchemy_module::alchemyintegral::initialize_self

Definition at line 78 of file ALCHEMY_Module.f90.

◆ load_integrals()

procedure, public alchemy_module::alchemyintegral::load_integrals

Definition at line 80 of file ALCHEMY_Module.f90.

◆ write_geometries()

procedure, public alchemy_module::alchemyintegral::write_geometries

Definition at line 83 of file ALCHEMY_Module.f90.

Member Data Documentation

◆ integral_ordering

integer alchemy_module::alchemyintegral::integral_ordering

private

Definition at line 52 of file ALCHEMY_Module.f90.

◆ max_number_pair_sets

integer alchemy_module::alchemyintegral::max_number_pair_sets

private

Definition at line 62 of file ALCHEMY_Module.f90.

◆ num_one_electron_blocks

integer, dimension(:), allocatable alchemy_module::alchemyintegral::num_one_electron_blocks

private

Definition at line 64 of file ALCHEMY_Module.f90.

◆ num_one_electron_integrals

integer alchemy_module::alchemyintegral::num_one_electron_integrals

private

Definition at line 50 of file ALCHEMY_Module.f90.

◆ num_orbitals_sym

integer, dimension(:), allocatable alchemy_module::alchemyintegral::num_orbitals_sym

private

The number of labels per symmetry.

Definition at line 60 of file ALCHEMY_Module.f90.

◆ num_pair_idx

integer alchemy_module::alchemyintegral::num_pair_idx

private

Definition at line 69 of file ALCHEMY_Module.f90.

◆ num_pq

integer alchemy_module::alchemyintegral::num_pq

private

Definition at line 68 of file ALCHEMY_Module.f90.

◆ num_rs

integer alchemy_module::alchemyintegral::num_rs

private

Definition at line 68 of file ALCHEMY_Module.f90.

◆ num_two_electron_blocks

integer, dimension(:), allocatable alchemy_module::alchemyintegral::num_two_electron_blocks

private

Definition at line 63 of file ALCHEMY_Module.f90.

◆ num_two_electron_integrals

integer alchemy_module::alchemyintegral::num_two_electron_integrals

private

Definition at line 51 of file ALCHEMY_Module.f90.

◆ num_unique_pairs

integer alchemy_module::alchemyintegral::num_unique_pairs

private

How many IJKL pairs we have.

Definition at line 56 of file ALCHEMY_Module.f90.

◆ one_electron_integral

real(wp), dimension(:), pointer alchemy_module::alchemyintegral::one_electron_integral

private

Definition at line 48 of file ALCHEMY_Module.f90.

◆ one_electron_pointer

integer, dimension(:), allocatable alchemy_module::alchemyintegral::one_electron_pointer

private

Definition at line 65 of file ALCHEMY_Module.f90.

◆ orbital_idx

integer, dimension(:), allocatable alchemy_module::alchemyintegral::orbital_idx

private

Definition at line 73 of file ALCHEMY_Module.f90.

◆ pair_idx

integer, dimension(:), allocatable alchemy_module::alchemyintegral::pair_idx

private

the pair id

Definition at line 72 of file ALCHEMY_Module.f90.

◆ pair_labels

integer(longint), dimension(:,:), allocatable alchemy_module::alchemyintegral::pair_labels

private

The list of unique labels.

Definition at line 58 of file ALCHEMY_Module.f90.

◆ symmetry_idx

integer, dimension(:), allocatable alchemy_module::alchemyintegral::symmetry_idx

private

Definition at line 74 of file ALCHEMY_Module.f90.

◆ two_electron_integral

real(wp), dimension(:), pointer alchemy_module::alchemyintegral::two_electron_integral

private

Definition at line 49 of file ALCHEMY_Module.f90.

◆ two_electron_pointer

integer, dimension(:), allocatable alchemy_module::alchemyintegral::two_electron_pointer

private

Definition at line 66 of file ALCHEMY_Module.f90.

◆ use_scf

integer alchemy_module::alchemyintegral::use_scf = 0

private

Definition at line 53 of file ALCHEMY_Module.f90.

The documentation for this type was generated from the following file:

/home/jakub/Dokumenty/codes/ukrmol-in-git/source/mpi-ci-diag/Modules/Integral/ALCHEMY_Module.f90

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function/Subroutine Documentation

◆ count_num_pairs()

◆ destroy_integrals()

◆ finalize_self()

◆ generate_orbital_index()

◆ generate_pair_index()

◆ generate_pairs()

◆ generate_pointer_table()

◆ get_integral_ijklm()

◆ get_one_electron_index()

◆ get_two_electron_index()

◆ initialize_self()

◆ load_integrals()

◆ write_geometries()

Member Data Documentation

◆ integral_ordering

◆ max_number_pair_sets

◆ num_one_electron_blocks

◆ num_one_electron_integrals

◆ num_orbitals_sym

◆ num_pair_idx

◆ num_pq

◆ num_rs

◆ num_two_electron_blocks

◆ num_two_electron_integrals

◆ num_unique_pairs

◆ one_electron_integral

◆ one_electron_pointer

◆ orbital_idx

◆ pair_idx

◆ pair_labels

◆ symmetry_idx

◆ two_electron_integral

◆ two_electron_pointer

◆ use_scf