graph_methods.F File Reference

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

Go to the source code of this file.

Modules
module	graph_methods
	Program to Map on grid the hills spawned during a metadynamics run.

Functions/Subroutines
recursive subroutine, public	graph_methods::fes_compute_low (idim, nn, fes, gauss, ind, ind0, nfes, ndim, ngauss, ngrid, iperd)
	Efficiently map the gaussians on the grid.
recursive subroutine, public	graph_methods::fes_write (unit_nr, idim, fes, pos, ndim, ngrid, dp_grid, x0, ndw, l_fes_int, array)
	Writes the FES on the file.
recursive subroutine, public	graph_methods::fes_only_write (idim, fes, pos, ndim, ngrid, dp_grid, ndw, l_fes_int, unit_nr)
	Writes the FES on the file when stride is requested.
subroutine, public	graph_methods::fes_min (fes, ndim, iperd, ngrid, dp_grid, x0, ndw)
	Finds minima of the FES.
subroutine, public	graph_methods::fes_path (fes, ndim, ngrid, dp_grid, iperd, x0, ndw, mep_input_data, l_int)
	Finds path between two points (a) and (b)
subroutine, public	graph_methods::fes_cube_write (idim, fes, pos, ndim, ngrid, dp_grid, x0, ndw, l_fes_int, file)
	Dump FES with a GAUSSIAN cube format - Useful for multidimensional FES.