graph_utils.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	graph_utils::mep_input_data_type

Modules
module	graph_utils
	Module containing utils for mapping FESs.

Functions/Subroutines
real(kind=dp) function, dimension(ndim), public	graph_utils::derivative (fes, pos0, iperd, ndim, ngrid, dp_grid)
	computes the derivative of the FES w.r.t CVs
integer function, public	graph_utils::point_pbc (pos, iperd, ngrid, ndim)
	Computes the pointer to the 1D array given the n-dimensional position PBC version.
subroutine, public	graph_utils::pbc (pos, iperd, ngrid, ndim)
	Computes the pointer to the 1D array given the n-dimensional position PBC version.
integer function, public	graph_utils::point_no_pbc (pos, ngrid, ndim)
	Computes the pointer to the 1D array given the n-dimensional position non-PBC version.
subroutine, public	graph_utils::get_val_res (unit, section, keyword, subsection, i_val, r_val)
	Parser informations from the cp2k input/restart.