test_isdf_oct_m Module Reference

Integration tests for ISDF. More...

Detailed Description

Integration tests for ISDF.

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

Function/Subroutine Documentation

map_centroid_positions_to_indices()

subroutine test_isdf_oct_m::map_centroid_positions_to_indices ( class(mesh_t), intent(in)  mesh, real(real64), dimension(:, :), intent(in)  positions, integer(int64), dimension(:), intent(out)  indices  )

private

Helper function: Map centroid positions to indices.

Note

This can be replaced by the centroids class.

Parameters

[in]	mesh	Mesh or grid instance
[in]	positions	Centroid positions
[out]	indices	Indices of centroids on the grid

Definition at line 137 of file test_isdf.F90.

test_isdf()

subroutine, public test_isdf_oct_m::test_isdf

(

type(namespace_t), intent(in)

namespace

)

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 171 of file test_isdf.F90.