BaseIntegral_module Module Reference

Base integral module. More...

Data Types
type	BaseIntegral
interface	generic_destroy
interface	generic_finalize
interface	generic_geometries
interface	generic_get
interface	generic_initialize
interface	generic_load

Functions/Subroutines
subroutine	initialize_base (this, option, num_orbitals, mapping)
	Initialize the class.
subroutine	finalize_base (this)
	Finalize the class.
subroutine	base_write_header (this, matrix_io, matrix_size)
	Write data file header.
real(wp) function	get_integralf (this, integral)
	Retrieve integral value.
real(wp) function	get_core_energy (this)
	Retrieve integral value.
integer function	get_num_nuclei (this)
	Retrieve integral value.

Detailed Description

Base integral module.

Authors

A Al-Refaie

Date

2017

Note

16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.

Function/Subroutine Documentation

base_write_header()

subroutine BaseIntegral_module::base_write_header	(	class(baseintegral), intent(in)	this,
		integer, intent(in)	matrix_io,
		integer, intent(in)	matrix_size )

Write data file header.

Authors

A Al-Refaie

Date

2017

Definition at line 179 of file BaseIntegral_module.f90.

finalize_base()

subroutine BaseIntegral_module::finalize_base

(

class(baseintegral)

this

)

Finalize the class.

Authors

J Benda

Date

2019

Deallocate memory used by the integrals storage.

Definition at line 162 of file BaseIntegral_module.f90.

get_core_energy()

real(wp) function BaseIntegral_module::get_core_energy

(

class(baseintegral)

this

)

Retrieve integral value.

Authors

A Al-Refaie

Date

2017

Definition at line 215 of file BaseIntegral_module.f90.

get_integralf()

real(wp) function BaseIntegral_module::get_integralf	(	class(baseintegral)	this,
		integer(longint), dimension(nidx), intent(in)	integral )

Retrieve integral value.

Authors

A Al-Refaie

Date

2017

Definition at line 198 of file BaseIntegral_module.f90.

get_num_nuclei()

integer function BaseIntegral_module::get_num_nuclei

(

class(baseintegral)

this

)

Retrieve integral value.

Authors

A Al-Refaie

Date

2017

Definition at line 228 of file BaseIntegral_module.f90.

initialize_base()

subroutine BaseIntegral_module::initialize_base	(	class(baseintegral)	this,
		class(options), intent(in)	option,
		integer, intent(in)	num_orbitals,
		integer, dimension(num_orbitals), intent(in)	mapping )

Initialize the class.

Authors

A Al-Refaie

Date

2017

Store needed matrix header information

Definition at line 130 of file BaseIntegral_module.f90.