|
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. More...
|
|
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. More...
|
|
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. More...
|
|
subroutine, public | graph_methods::fes_min (fes, ndim, iperd, ngrid, dp_grid, x0, ndw) |
| Finds minima of the FES. More...
|
|
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) More...
|
|
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. More...
|
|