isdf_options_oct_m Module Reference

Data Types
type	isdf_options_t
	ISDF input options. More...

Functions/Subroutines
subroutine	isdf_options_init (this, namespace, space, st, gr, n_ks_states, rng_seed)
	Initialise isdf_inp_options_t instance. More...
subroutine	isdf_options_end (this)
	Type-bound routine to manually free the attribute data. More...
subroutine	isdf_options_finalise (this)
	Automatically invoked finalise. More...
subroutine	isdf_options_write_info (this, namespace)
	Print ISDF settings via octopus messages. More...
subroutine	isdf_get_interpolation_points (this, namespace, space, mesh, weight)
	Populate the attribute centroids, with interpolation points. More...

Variables
character(len=0), parameter, private	null_file = ""
	When no interpolation indices file is specified. More...

Function/Subroutine Documentation

isdf_options_init()

subroutine isdf_options_oct_m::isdf_options_init ( class(isdf_options_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(states_elec_t), intent(in)  st, class(mesh_t), intent(in)  gr, integer, intent(in)  n_ks_states, integer(int64), intent(inout), optional  rng_seed  )

private

Initialise isdf_inp_options_t instance.

Unless reading from file, this class populates thisinterpolation_coords with an initial set of interpolation points, sampled at random (and with no substitution) from the grid.

Parameters

[in]	space	System dimensions and periodicity
[in]	st	KS states
[in]	gr	System grid
[in]	n_ks_states	Number of states in ISDF expansion
[in,out]	rng_seed	Initial seed (mutated by RNG)

Definition at line 166 of file isdf_options.F90.

isdf_options_end()

subroutine isdf_options_oct_m::isdf_options_end ( class(isdf_options_t)  this )

private

Type-bound routine to manually free the attribute data.

Definition at line 233 of file isdf_options.F90.

isdf_options_finalise()

subroutine isdf_options_oct_m::isdf_options_finalise ( type(isdf_options_t)  this )

private

Automatically invoked finalise.

Definition at line 247 of file isdf_options.F90.

isdf_options_write_info()

subroutine isdf_options_oct_m::isdf_options_write_info ( class(isdf_options_t), intent(in)  this, type(namespace_t), intent(in)  namespace  )

private

Print ISDF settings via octopus messages.

Definition at line 258 of file isdf_options.F90.

isdf_get_interpolation_points()

subroutine isdf_options_oct_m::isdf_get_interpolation_points ( class(isdf_options_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, class(mesh_t), intent(in)  mesh, real(real64), dimension(:), intent(in)  weight  )

private

Populate the attribute centroids, with interpolation points.

Parameters

[in]	space	System dimensions and periodicity
[in]	mesh	Real-space grid
[in]	weight	Weight function defined on the grid, such as strho

Definition at line 279 of file isdf_options.F90.

Variable Documentation

null_file

character(len=0), parameter, private isdf_options_oct_m::null_file = ""

private

When no interpolation indices file is specified.

Definition at line 157 of file isdf_options.F90.