ukrmol_module Module Reference

UKRmol+ integral module. More...

Data Types
type	ukrmolintegral

Functions/Subroutines
subroutine	initialize_ukrmol (this, option)
	Initialize the type. More...
subroutine	finalize_ukrmol (this)
	Finalize the type. More...
subroutine	load_ukrmol (this, iounit)
	Read UKRmol+ integrals. More...
real(wp) function	get_integral_ukrmol (this, i, j, k, l, m)
	Get integral value. More...
subroutine	write_geometries_ukrmol (this, iounit)
	Write geometries to file. More...
subroutine	destroy_integral_ukrmol (this)
	Destroy this type. More...

Detailed Description

UKRmol+ integral module.

Authors

A Al-Refaie

Date

2017

The module makes use of the UKRmol+ integral library (GBTOlib).

Note

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

Function/Subroutine Documentation

destroy_integral_ukrmol()

subroutine ukrmol_module::destroy_integral_ukrmol ( class(ukrmolintegral)  this )

private

Destroy this type.

Authors

A Al-Refaie

Date

2017

Definition at line 203 of file UKRMOL_module.f90.

finalize_ukrmol()

subroutine ukrmol_module::finalize_ukrmol ( class(ukrmolintegral)  this )

private

Finalize the type.

Authors

J Benda

Date

2019

Deallocate memory used by the integral storage.

Definition at line 96 of file UKRMOL_module.f90.

get_integral_ukrmol()

real(wp) function ukrmol_module::get_integral_ukrmol	(	class(ukrmolintegral)	this,
		integer, intent(in)	i,
		integer, intent(in)	j,
		integer, intent(in)	k,
		integer, intent(in)	l,
		integer, intent(in)	m
	)

Get integral value.

Authors

A Al-Refaie

Date

2017

Obtain the integral value from GBTOlib.

Definition at line 156 of file UKRMOL_module.f90.

initialize_ukrmol()

subroutine ukrmol_module::initialize_ukrmol ( class(ukrmolintegral)  this, class(options), intent(in)  option  )

private

Initialize the type.

Authors

A Al-Refaie

Date

2017

Definition at line 70 of file UKRMOL_module.f90.

load_ukrmol()

subroutine ukrmol_module::load_ukrmol	(	class(ukrmolintegral)	this,
		integer, intent(in)	iounit
	)

Read UKRmol+ integrals.

Authors

A Al-Refaie

Date

2017

Uses calls to GBTOlib to perform reading itself.

Definition at line 120 of file UKRMOL_module.f90.

write_geometries_ukrmol()

subroutine ukrmol_module::write_geometries_ukrmol	(	class(ukrmolintegral), intent(in)	this,
		integer, intent(in)	iounit
	)

Write geometries to file.

Authors

A Al-Refaie

Date

2017

Definition at line 183 of file UKRMOL_module.f90.