Documentation for module graph_utils

Module containing utils for mapping FESs

source: graph_utils.F
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public Types:

mep_input_data_type
...

public Subroutines/Functions:

FUNCTION
REAL(dp)
derivative (fes, pos0, iperd, ndim, ngrid, dp_grid)
computes the derivative of the FES w.r.t CVs
Parser informations from the cp2k input/restart
SUBROUTINE
pbc (pos, iperd, ngrid, ndim)
Computes the pointer to the 1D array given the n-dimensional position PBC version
FUNCTION
INTEGER
point_no_pbc (pos, ngrid, ndim)
Computes the pointer to the 1D array given the n-dimensional position non-PBC version
FUNCTION
INTEGER
point_pbc (pos, iperd, ngrid, ndim)
Computes the pointer to the 1D array given the n-dimensional position PBC version

public Types:

TYPE :: mep_input_data_type

...


REAL(dp),
DIMENSION(:,:), POINTER :: minima ...
INTEGER
:: max_iter ...
INTEGER
:: nreplica ...
REAL(dp)
:: kb ...

FUNCTIONderivative(fes, pos0, iperd, ndim, ngrid, dp_grid)

computes the derivative of the FES w.r.t CVs

Return Value ::
REAL(dp)
Arguments:
REAL(dp),
INTENT(in)
:: fes(:) ...
INTEGER,
INTENT(in)
:: pos0(:) ...
INTEGER,
INTENT(in)
:: iperd(:) ...
INTEGER,
INTENT(in)
:: ndim ...
INTEGER,
INTENT(in)
:: ngrid(:) ...
REAL(dp),
INTENT(in)
:: dp_grid(:) ...

SUBROUTINEget_val_res(unit, section, keyword, subsection, i_val, r_val)

Parser informations from the cp2k input/restart

Arguments:
INTEGER,
INTENT(in)
:: unit ...
CHARACTER(*)
:: section ...
CHARACTER(*),
OPTIONAL
:: keyword ...
CHARACTER(*),
OPTIONAL
:: subsection ...
INTEGER,
INTENT(out),
OPTIONAL
:: i_val ...
REAL(dp),
INTENT(out),
OPTIONAL
:: r_val ...

SUBROUTINEpbc(pos, iperd, ngrid, ndim)

Computes the pointer to the 1D array given the n-dimensional position PBC version

Arguments:
INTEGER,
INTENT(inout)
:: pos(:) ...
INTEGER,
INTENT(in)
:: iperd(:) ...
INTEGER,
INTENT(in)
:: ngrid(:) ...
INTEGER,
INTENT(in)
:: ndim ...

FUNCTIONpoint_no_pbc(pos, ngrid, ndim)

Computes the pointer to the 1D array given the n-dimensional position non-PBC version

Return Value ::
INTEGER
Arguments:
INTEGER,
INTENT(in)
:: pos(:) ...
INTEGER,
INTENT(in)
:: ngrid(:) ...
INTEGER,
INTENT(in)
:: ndim ...

FUNCTIONpoint_pbc(pos, iperd, ngrid, ndim)

Computes the pointer to the 1D array given the n-dimensional position PBC version

Return Value ::
INTEGER
Arguments:
INTEGER,
INTENT(in)
:: pos(:) ...
INTEGER,
INTENT(in)
:: iperd(:) ...
INTEGER,
INTENT(in)
:: ngrid(:) ...
INTEGER,
INTENT(in)
:: ndim ...