Documentation for module metadynamics_utils

Performs the metadynamics calculation

source: metadynamics_utils.F
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public Subroutines/Functions:

Add a single Hill
Retrieves the iteration level for the metadynamics loop
reads metadynamics section
SUBROUTINE
meta_walls (meta_env)
...
Restart Hills Information
Synchronize with the rest of the walkers

SUBROUTINEadd_hill_single(hills_env, colvars, ww, n_hills, n_colvar, invdt)

Add a single Hill

Arguments:
POINTER
:: hills_env ...
POINTER
:: colvars(:) ...
REAL(dp),
INTENT(in)
:: ww ...
INTEGER,
INTENT(inout)
:: n_hills ...
INTEGER,
INTENT(in)
:: n_colvar ...
REAL(dp),
INTENT(in),
OPTIONAL
:: invdt ...

SUBROUTINEget_meta_iter_level(meta_env, iter_nr)

Retrieves the iteration level for the metadynamics loop

Arguments:
POINTER
:: meta_env ...
INTEGER,
INTENT(out)
:: iter_nr ...

SUBROUTINEmetadyn_read(meta_env, force_env, root_section, para_env, fe_section)

reads metadynamics section

Arguments:
POINTER
:: meta_env ...
POINTER
:: force_env ...
POINTER
:: root_section ...
POINTER
:: para_env ...
OPTIONAL, POINTER
:: fe_section ...

SUBROUTINEmeta_walls(meta_env)

...

Arguments:
POINTER
:: meta_env ...

SUBROUTINErestart_hills(ss_history, delta_s_history, ww_history, ww, n_hills, n_colvar, colvars, metadyn_section, invdt_history)

Restart Hills Information

Arguments:
REAL(dp),
POINTER
:: ss_history(:,:) ...
REAL(dp),
POINTER
:: delta_s_history(:,:) ...
REAL(dp),
POINTER
:: ww_history(:) ...
REAL(dp)
:: ww ...
INTEGER,
INTENT(in)
:: n_hills ...
INTEGER,
INTENT(in)
:: n_colvar ...
POINTER
:: colvars(:) ...
POINTER
:: metadyn_section ...
REAL(dp),
OPTIONAL, POINTER
:: invdt_history(:) ...

SUBROUTINEsynchronize_multiple_walkers(multiple_walkers, hills_env, colvars, n_colvar, metadyn_section)

Synchronize with the rest of the walkers

Arguments:
POINTER
:: multiple_walkers ...
POINTER
:: hills_env ...
POINTER
:: colvars(:) ...
INTEGER,
INTENT(in)
:: n_colvar ...
POINTER
:: metadyn_section ...