Documentation for module graph_methods

Program to Map on grid the hills spawned during a metadynamics run

source: graph_methods.F
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public Subroutines/Functions:

SUBROUTINE RECURSIVE
fes_compute_low (idim, nn, fes, gauss, ind, ind0, nfes, ndim, ngauss, ngrid, iperd)
Efficiently map the gaussians on the grid
Dump FES with a GAUSSIAN cube format - Useful for multidimensional FES
SUBROUTINE
fes_min (fes, ndim, iperd, ngrid, dp_grid, x0, ndw)
Finds minima of the FES
SUBROUTINE RECURSIVE
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
Finds path between two points (a) and (b)
SUBROUTINE RECURSIVE
fes_write (unit_nr, idim, fes, pos, ndim, ngrid, dp_grid, x0, ndw, l_fes_int, array)
Writes the FES on the file

RECURSIVE SUBROUTINEfes_compute_low(idim, nn, fes, gauss, ind, ind0, nfes, ndim, ngauss, ngrid, iperd)

Efficiently map the gaussians on the grid

Arguments:
INTEGER,
INTENT(in)
:: idim ...
INTEGER
:: nn(:) ...
REAL(dp),
POINTER
:: fes(:) ...
REAL(dp),
POINTER
:: gauss(:,:) ...
INTEGER
:: ind(:) ...
INTEGER
:: ind0(:) ...
INTEGER,
INTENT(in)
:: nfes ...
INTEGER,
INTENT(in)
:: ndim ...
INTEGER,
INTENT(in)
:: ngauss ...
INTEGER,
POINTER
:: ngrid(:) ...
INTEGER
:: iperd(:) ...

SUBROUTINEfes_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

Arguments:
INTEGER,
INTENT(in)
:: idim ...
REAL(dp),
POINTER
:: fes(:) ...
INTEGER,
POINTER
:: pos(:) ...
INTEGER,
INTENT(in)
:: ndim ...
INTEGER,
POINTER
:: ngrid(:) ...
REAL(dp),
POINTER
:: dp_grid(:) ...
REAL(dp),
POINTER
:: x0(:) ...
INTEGER,
INTENT(in)
:: ndw ...
LOGICAL,
INTENT(in)
:: l_fes_int ...
CHARACTER(80)
:: file ...

SUBROUTINEfes_min(fes, ndim, iperd, ngrid, dp_grid, x0, ndw)

Finds minima of the FES

Arguments:
REAL(dp),
POINTER
:: fes(:) ...
INTEGER,
INTENT(in)
:: ndim ...
INTEGER,
POINTER
:: iperd(:) ...
INTEGER,
POINTER
:: ngrid(:) ...
REAL(dp),
POINTER
:: dp_grid(:) ...
REAL(dp),
POINTER
:: x0(:) ...
INTEGER,
INTENT(in)
:: ndw ...

RECURSIVE SUBROUTINEfes_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

Arguments:
INTEGER,
INTENT(in)
:: idim ...
REAL(dp),
POINTER
:: fes(:) ...
INTEGER,
POINTER
:: pos(:) ...
INTEGER,
INTENT(in)
:: ndim ...
INTEGER,
POINTER
:: ngrid(:) ...
REAL(dp),
POINTER
:: dp_grid(:) ...
INTEGER,
INTENT(in)
:: ndw ...
LOGICAL,
INTENT(in)
:: l_fes_int ...
INTEGER
:: unit_nr ...

SUBROUTINEfes_path(fes, ndim, ngrid, dp_grid, iperd, x0, ndw, mep_input_data, l_int)

Finds path between two points (a) and (b)

Arguments:
REAL(dp),
POINTER
:: fes(:) ...
INTEGER,
INTENT(in)
:: ndim ...
INTEGER,
POINTER
:: ngrid(:) ...
REAL(dp),
POINTER
:: dp_grid(:) ...
INTEGER,
POINTER
:: iperd(:) ...
REAL(dp),
POINTER
:: x0(:) ...
INTEGER,
INTENT(in)
:: ndw ...
INTENT(in)
:: mep_input_data ...
LOGICAL
:: l_int ...

RECURSIVE SUBROUTINEfes_write(unit_nr, idim, fes, pos, ndim, ngrid, dp_grid, x0, ndw, l_fes_int, array)

Writes the FES on the file

Arguments:
INTEGER,
INTENT(in)
:: unit_nr ...
INTEGER,
INTENT(in)
:: idim ...
REAL(dp),
POINTER
:: fes(:) ...
INTEGER,
POINTER
:: pos(:) ...
INTEGER,
INTENT(in)
:: ndim ...
INTEGER,
POINTER
:: ngrid(:) ...
REAL(dp),
POINTER
:: dp_grid(:) ...
REAL(dp),
POINTER
:: x0(:) ...
INTEGER,
INTENT(in)
:: ndw ...
LOGICAL,
INTENT(in)
:: l_fes_int ...
REAL(dp),
OPTIONAL
:: array(:) ...