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

procedure, public initialize_self => initialize_ukrmol
 
procedure, public finalize_self => finalize_ukrmol
 
procedure, public load_integrals => load_ukrmol
 
procedure, public get_integral_ijklm => get_integral_ukrmol
 
procedure, public write_geometries => write_geometries_ukrmol
 
procedure, public destroy_integrals => destroy_integral_ukrmol
 
- 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 Attributes

integer num_csf
 
integer num_one_electron_integrals
 
integer num_two_electron_integrals
 
integer symmetry_type
 
integer matrix_io_unit
 
integer num_symmetry
 
real(wp) exotic_mass
 
integer hamiltonian_unit
 
integer, dimension(:), allocatable num_orbitals_sym
 
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
 

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 43 of file UKRMOL_module.f90.

Member Function/Subroutine Documentation

◆ destroy_integrals()

procedure, public ukrmol_module::ukrmolintegral::destroy_integrals

Definition at line 61 of file UKRMOL_module.f90.

◆ finalize_self()

procedure, public ukrmol_module::ukrmolintegral::finalize_self

Definition at line 57 of file UKRMOL_module.f90.

◆ get_integral_ijklm()

procedure, public ukrmol_module::ukrmolintegral::get_integral_ijklm

Definition at line 59 of file UKRMOL_module.f90.

◆ initialize_self()

procedure, public ukrmol_module::ukrmolintegral::initialize_self

Definition at line 56 of file UKRMOL_module.f90.

◆ load_integrals()

procedure, public ukrmol_module::ukrmolintegral::load_integrals

Definition at line 58 of file UKRMOL_module.f90.

◆ write_geometries()

procedure, public ukrmol_module::ukrmolintegral::write_geometries

Definition at line 60 of file UKRMOL_module.f90.

Member Data Documentation

◆ charge

real(wp), dimension(:), allocatable ukrmol_module::ukrmolintegral::charge
private

Definition at line 53 of file UKRMOL_module.f90.

◆ cname

character(len=8), dimension(:), allocatable ukrmol_module::ukrmolintegral::cname
private

Definition at line 54 of file UKRMOL_module.f90.

◆ exotic_mass

real(wp) ukrmol_module::ukrmolintegral::exotic_mass
private

Definition at line 50 of file UKRMOL_module.f90.

◆ hamiltonian_unit

integer ukrmol_module::ukrmolintegral::hamiltonian_unit
private

Definition at line 51 of file UKRMOL_module.f90.

◆ matrix_io_unit

integer ukrmol_module::ukrmolintegral::matrix_io_unit
private

Definition at line 48 of file UKRMOL_module.f90.

◆ num_csf

integer ukrmol_module::ukrmolintegral::num_csf
private

Definition at line 44 of file UKRMOL_module.f90.

◆ num_one_electron_integrals

integer ukrmol_module::ukrmolintegral::num_one_electron_integrals
private

Definition at line 45 of file UKRMOL_module.f90.

◆ num_orbitals_sym

integer, dimension(:), allocatable ukrmol_module::ukrmolintegral::num_orbitals_sym
private

Definition at line 52 of file UKRMOL_module.f90.

◆ num_symmetry

integer ukrmol_module::ukrmolintegral::num_symmetry
private

Definition at line 49 of file UKRMOL_module.f90.

◆ num_two_electron_integrals

integer ukrmol_module::ukrmolintegral::num_two_electron_integrals
private

Definition at line 46 of file UKRMOL_module.f90.

◆ symmetry_type

integer ukrmol_module::ukrmolintegral::symmetry_type
private

Definition at line 47 of file UKRMOL_module.f90.

◆ xnuc

real(wp), dimension(:), allocatable ukrmol_module::ukrmolintegral::xnuc
private

Definition at line 53 of file UKRMOL_module.f90.

◆ ynuc

real(wp), dimension(:), allocatable ukrmol_module::ukrmolintegral::ynuc
private

Definition at line 53 of file UKRMOL_module.f90.

◆ znuc

real(wp), dimension(:), allocatable ukrmol_module::ukrmolintegral::znuc
private

Definition at line 53 of file UKRMOL_module.f90.

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