Integration tests for ISDF. More...

Detailed Description

Integration tests for ISDF.

Functions/Subroutines
subroutine, public	test_isdf (namespace, serial)
	Set up an electron system, compute some optimal centroid positions, and use these to build a set of ISDF vectors for molecular systems. More...

subroutine	test_isdf_get_interpolation_points (namespace, isdf_options, sys, centroids)
	Initialise a system and centroids for molecular ISDF application testing. More...

Function/Subroutine Documentation

subroutine, public test_isdf_oct_m::test_isdf	(	type(namespace_t), intent(in)	namespace,
		logical, intent(in), optional	serial
	)

Set up an electron system, compute some optimal centroid positions, and use these to build a set of ISDF vectors for molecular systems.

Definition at line 153 of file test_isdf.F90.

subroutine test_isdf_oct_m::test_isdf_get_interpolation_points	(	type(namespace_t), intent(in)	namespace,
		type(isdf_options_t), intent(in)	isdf_options,
		type(electrons_t), intent(in), pointer	sys,
		type(centroids_t), intent(out)	centroids
	)

private

Initialise a system and centroids for molecular ISDF application testing.

Parameters

[in] sys Electrons container

Definition at line 255 of file test_isdf.F90.