MPI-SCATCI  2.0
An MPI version of SCATCI
Public Member Functions | Private Member Functions | Private Attributes | List of all members
sweden_module::swedenintegral Type Reference
Inheritance diagram for sweden_module::swedenintegral:
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Collaboration diagram for sweden_module::swedenintegral:
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Public Member Functions

procedure, public initialize_self => initialize_sweden
 
procedure, public finalize_self => finalize_sweden
 
procedure, public load_integrals => load_integrals_sweden
 
procedure, public get_integral_ijklm => get_integral_sweden
 
procedure, public write_geometries => write_geometries_sweden
 
procedure, public destroy_integrals => destroy_integral_sweden
 
- 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(:), allocatable one_electron_integral
 
real(wp), dimension(:), allocatable two_electron_integral
 
integer one_electron_window
 
integer two_electron_window
 
integer num_one_electron_integrals
 
integer num_two_electron_integrals
 
real(wp), dimension(:), allocatable xnuc
 
real(wp), dimension(:), allocatable ynuc
 
real(wp), dimension(:), allocatable znuc
 
real(wp), dimension(:), allocatable charge
 
character(len=8), dimension(:), allocatable cname
 
integer num_unique_pairs
 
integer how
 
integer many
 
integer ijkl
 
integer pairs
 
integer we
 
integer have
 
integer(longint), dimension(:,:), allocatable pair_labels
 
integer(longint), allocatable the
 
integer(longint), allocatable list
 
integer(longint), allocatable of
 
integer(longint), allocatable unique
 
integer(longint), allocatable labels
 
integer, dimension(:), allocatable num_orbitals_sym
 
integer, allocatable the
 
integer, allocatable number
 
integer, allocatable of
 
integer, allocatable labels
 
integer, allocatable per
 
integer, allocatable symmetry
 
integer max_number_pair_sets
 
integer num_two_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 47 of file SWEDEN_Module.F90.

Member Function/Subroutine Documentation

◆ count_num_pairs()

procedure, private sweden_module::swedenintegral::count_num_pairs
private

Definition at line 92 of file SWEDEN_Module.F90.

◆ destroy_integrals()

procedure, public sweden_module::swedenintegral::destroy_integrals

Definition at line 91 of file SWEDEN_Module.F90.

◆ finalize_self()

procedure, public sweden_module::swedenintegral::finalize_self

Definition at line 87 of file SWEDEN_Module.F90.

◆ generate_orbital_index()

procedure, private sweden_module::swedenintegral::generate_orbital_index
private

Definition at line 96 of file SWEDEN_Module.F90.

◆ generate_pair_index()

procedure, private sweden_module::swedenintegral::generate_pair_index
private

Definition at line 95 of file SWEDEN_Module.F90.

◆ generate_pairs()

procedure, private sweden_module::swedenintegral::generate_pairs
private

Definition at line 93 of file SWEDEN_Module.F90.

◆ generate_pointer_table()

procedure, private sweden_module::swedenintegral::generate_pointer_table
private

Definition at line 94 of file SWEDEN_Module.F90.

◆ get_integral_ijklm()

procedure, public sweden_module::swedenintegral::get_integral_ijklm

Definition at line 89 of file SWEDEN_Module.F90.

◆ get_one_electron_index()

procedure, private sweden_module::swedenintegral::get_one_electron_index
private

Definition at line 99 of file SWEDEN_Module.F90.

◆ get_two_electron_index()

procedure, private sweden_module::swedenintegral::get_two_electron_index
private

Definition at line 100 of file SWEDEN_Module.F90.

◆ initialize_self()

procedure, public sweden_module::swedenintegral::initialize_self

Definition at line 86 of file SWEDEN_Module.F90.

◆ load_integrals()

procedure, public sweden_module::swedenintegral::load_integrals

Definition at line 88 of file SWEDEN_Module.F90.

◆ write_geometries()

procedure, public sweden_module::swedenintegral::write_geometries

Definition at line 90 of file SWEDEN_Module.F90.

Member Data Documentation

◆ charge

real(wp), dimension(:), allocatable sweden_module::swedenintegral::charge
private

Definition at line 64 of file SWEDEN_Module.F90.

◆ cname

character(len=8), dimension(:), allocatable sweden_module::swedenintegral::cname
private

Definition at line 65 of file SWEDEN_Module.F90.

◆ have

integer sweden_module::swedenintegral::have
private

Definition at line 67 of file SWEDEN_Module.F90.

◆ how

integer sweden_module::swedenintegral::how
private

Definition at line 67 of file SWEDEN_Module.F90.

◆ ijkl

integer sweden_module::swedenintegral::ijkl
private

Definition at line 67 of file SWEDEN_Module.F90.

◆ labels [1/2]

integer(longint), allocatable sweden_module::swedenintegral::labels
private

Definition at line 68 of file SWEDEN_Module.F90.

◆ labels [2/2]

integer, allocatable sweden_module::swedenintegral::labels
private

Definition at line 69 of file SWEDEN_Module.F90.

◆ list

integer(longint), allocatable sweden_module::swedenintegral::list
private

Definition at line 68 of file SWEDEN_Module.F90.

◆ many

integer sweden_module::swedenintegral::many
private

Definition at line 67 of file SWEDEN_Module.F90.

◆ max_number_pair_sets

integer sweden_module::swedenintegral::max_number_pair_sets
private

Definition at line 71 of file SWEDEN_Module.F90.

◆ num_one_electron_integrals

integer sweden_module::swedenintegral::num_one_electron_integrals
private

Definition at line 61 of file SWEDEN_Module.F90.

◆ num_orbitals_sym

integer, dimension(:), allocatable sweden_module::swedenintegral::num_orbitals_sym
private

Definition at line 69 of file SWEDEN_Module.F90.

◆ num_pair_idx

integer sweden_module::swedenintegral::num_pair_idx
private

Definition at line 77 of file SWEDEN_Module.F90.

◆ num_pq

integer sweden_module::swedenintegral::num_pq
private

Definition at line 76 of file SWEDEN_Module.F90.

◆ num_rs

integer sweden_module::swedenintegral::num_rs
private

Definition at line 76 of file SWEDEN_Module.F90.

◆ num_two_electron_blocks

integer sweden_module::swedenintegral::num_two_electron_blocks
private

Definition at line 72 of file SWEDEN_Module.F90.

◆ num_two_electron_integrals

integer sweden_module::swedenintegral::num_two_electron_integrals
private

Definition at line 62 of file SWEDEN_Module.F90.

◆ num_unique_pairs

integer sweden_module::swedenintegral::num_unique_pairs
private

Definition at line 67 of file SWEDEN_Module.F90.

◆ number

integer, allocatable sweden_module::swedenintegral::number
private

Definition at line 69 of file SWEDEN_Module.F90.

◆ of [1/2]

integer(longint), allocatable sweden_module::swedenintegral::of
private

Definition at line 68 of file SWEDEN_Module.F90.

◆ of [2/2]

integer, allocatable sweden_module::swedenintegral::of
private

Definition at line 69 of file SWEDEN_Module.F90.

◆ one_electron_integral

real(wp), dimension(:), allocatable sweden_module::swedenintegral::one_electron_integral
private

Definition at line 54 of file SWEDEN_Module.F90.

◆ one_electron_pointer

integer, dimension(:), allocatable sweden_module::swedenintegral::one_electron_pointer
private

Definition at line 73 of file SWEDEN_Module.F90.

◆ one_electron_window

integer sweden_module::swedenintegral::one_electron_window
private

Definition at line 58 of file SWEDEN_Module.F90.

◆ orbital_idx

integer, dimension(:), allocatable sweden_module::swedenintegral::orbital_idx
private

Definition at line 81 of file SWEDEN_Module.F90.

◆ pair_idx

integer, dimension(:), allocatable sweden_module::swedenintegral::pair_idx
private

the pair id

Definition at line 80 of file SWEDEN_Module.F90.

◆ pair_labels

integer(longint), dimension(:,:), allocatable sweden_module::swedenintegral::pair_labels
private

Definition at line 68 of file SWEDEN_Module.F90.

◆ pairs

integer sweden_module::swedenintegral::pairs
private

Definition at line 67 of file SWEDEN_Module.F90.

◆ per

integer, allocatable sweden_module::swedenintegral::per
private

Definition at line 69 of file SWEDEN_Module.F90.

◆ symmetry

integer, allocatable sweden_module::swedenintegral::symmetry
private

Definition at line 69 of file SWEDEN_Module.F90.

◆ symmetry_idx

integer, dimension(:), allocatable sweden_module::swedenintegral::symmetry_idx
private

Definition at line 82 of file SWEDEN_Module.F90.

◆ the [1/2]

integer(longint), allocatable sweden_module::swedenintegral::the
private

Definition at line 68 of file SWEDEN_Module.F90.

◆ the [2/2]

integer, allocatable sweden_module::swedenintegral::the
private

Definition at line 69 of file SWEDEN_Module.F90.

◆ two_electron_integral

real(wp), dimension(:), allocatable sweden_module::swedenintegral::two_electron_integral
private

Definition at line 55 of file SWEDEN_Module.F90.

◆ two_electron_pointer

integer, dimension(:), allocatable sweden_module::swedenintegral::two_electron_pointer
private

Definition at line 74 of file SWEDEN_Module.F90.

◆ two_electron_window

integer sweden_module::swedenintegral::two_electron_window
private

Definition at line 59 of file SWEDEN_Module.F90.

◆ unique

integer(longint), allocatable sweden_module::swedenintegral::unique
private

Definition at line 68 of file SWEDEN_Module.F90.

◆ we

integer sweden_module::swedenintegral::we
private

Definition at line 67 of file SWEDEN_Module.F90.

◆ xnuc

real(wp), dimension(:), allocatable sweden_module::swedenintegral::xnuc
private

Definition at line 64 of file SWEDEN_Module.F90.

◆ ynuc

real(wp), dimension(:), allocatable sweden_module::swedenintegral::ynuc
private

Definition at line 64 of file SWEDEN_Module.F90.

◆ znuc

real(wp), dimension(:), allocatable sweden_module::swedenintegral::znuc
private

Definition at line 64 of file SWEDEN_Module.F90.

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