ISDF input options. More...

Detailed Description

ISDF input options.

This class holds options for ISDF, and maintains the required state between SCF iterations, such as centroid positions (where the centroids from the prior iteration are a good initial guess for the current SCF iteration).

Definition at line 138 of file isdf_options.F90.

Public Member Functions
procedure	init => isdf_options_init

procedure	write_info => isdf_options_write_info

procedure	get_interpolation_points => isdf_get_interpolation_points

procedure	end => isdf_options_end

final	isdf_options_finalise

Public Attributes
logical	check_n_interp
	Compute rank of CCT matrix. More...

integer	n_interp
	Number of interpolation points. More...

integer	n_ks_states = 0
	Number of KS states used in the ISDF. More...

integer(int64)	seed
	Random seed. More...

logical	use_serial
	Select to use the reference serial implementation of ISDF. More...

type(centroids_t)	centroids
	Interpolation points. More...

real(real64), dimension(:, :), allocatable	interpolation_coords
	Temporary array for interpolation points. More...

Member Function/Subroutine Documentation

◆ init()

procedure isdf_options_oct_m::isdf_options_t::init

Definition at line 149 of file isdf_options.F90.

◆ write_info()

procedure isdf_options_oct_m::isdf_options_t::write_info

Definition at line 150 of file isdf_options.F90.

◆ get_interpolation_points()

procedure isdf_options_oct_m::isdf_options_t::get_interpolation_points

Definition at line 151 of file isdf_options.F90.

◆ end()

procedure isdf_options_oct_m::isdf_options_t::end

Definition at line 152 of file isdf_options.F90.

◆ isdf_options_finalise()

final isdf_options_oct_m::isdf_options_t::isdf_options_finalise

final

Definition at line 153 of file isdf_options.F90.

Member Data Documentation

◆ check_n_interp

logical isdf_options_oct_m::isdf_options_t::check_n_interp

Compute rank of CCT matrix.

Definition at line 139 of file isdf_options.F90.

◆ n_interp

integer isdf_options_oct_m::isdf_options_t::n_interp

Number of interpolation points.

Definition at line 140 of file isdf_options.F90.

◆ n_ks_states

integer isdf_options_oct_m::isdf_options_t::n_ks_states = 0

Number of KS states used in the ISDF.

Definition at line 141 of file isdf_options.F90.

◆ seed

integer(int64) isdf_options_oct_m::isdf_options_t::seed

Random seed.

Definition at line 143 of file isdf_options.F90.

◆ use_serial

logical isdf_options_oct_m::isdf_options_t::use_serial

Select to use the reference serial implementation of ISDF.

Definition at line 144 of file isdf_options.F90.

◆ centroids

type(centroids_t) isdf_options_oct_m::isdf_options_t::centroids

Interpolation points.

Definition at line 145 of file isdf_options.F90.

◆ interpolation_coords

real(real64), dimension(:, :), allocatable isdf_options_oct_m::isdf_options_t::interpolation_coords

Temporary array for interpolation points.

Definition at line 146 of file isdf_options.F90.

The documentation for this type was generated from the following file:

density_fitting/isdf_options.F90