Documentation for module metadynamics_types

defines types for metadynamics calculation

source: metadynamics_types.F
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public Types:

multiple_walkers_type
defines types for multiple walkers run
meta_env_type
defines meta_env type
hills_env_type
defines types for HILLS
metavar_type
defines types for COLVAR used in the metadynamics

public Subroutines/Functions:

allocates a metadynamic environment (performs only minimal initialization)
releases the meta_env
retains the meta_env
SUBROUTINE
set_meta_env (meta_env, time)
sets the meta_env

public Types:

TYPE :: hills_env_type

defines types for HILLS


LOGICAL
:: restart ...
LOGICAL
:: slow_growth ...
LOGICAL
:: wtcontrol ...
REAL(dp)
:: ww ...
REAL(dp)
:: min_disp ...
REAL(dp)
:: energy ...
INTEGER
:: n_hills ...
INTEGER
:: nt_hills ...
INTEGER
:: min_nt_hills ...
INTEGER
:: old_hill_number ...
INTEGER
:: old_hill_step ...
REAL(dp),
DIMENSION(:,:), POINTER :: ss_history ...
REAL(dp),
DIMENSION(:,:), POINTER :: delta_s_history ...
REAL(dp),
DIMENSION(:), POINTER :: ww_history ...
REAL(dp),
DIMENSION(:), POINTER :: invdt_history ...
REAL(dp)
:: tail_cutoff ...
INTEGER
:: p_exp ...
INTEGER
:: q_exp ...

TYPE :: metavar_type

defines types for COLVAR used in the metadynamics


INTEGER
:: icolvar ...
LOGICAL
:: do_wall ...
LOGICAL
:: periodic ...
REAL(dp)
:: mass ...
REAL(dp)
:: lambda ...
REAL(dp)
:: vvp ...
REAL(dp)
:: gamma ...
REAL(dp)
:: epot_s ...
REAL(dp)
:: delta_s ...
REAL(dp)
:: epot_walls ...
REAL(dp)
:: ss ...
REAL(dp)
:: ss0 ...
REAL(dp)
:: ff_s ...
REAL(dp)
:: ff_hills ...
REAL(dp)
:: ff_walls ...
TYPE(wall_type),
DIMENSION(:), POINTER :: walls ...

TYPE :: meta_env_type

defines meta_env type


INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
LOGICAL
:: do_hills ...
LOGICAL
:: do_multiple_walkers ...
LOGICAL
:: extended_lagrange ...
LOGICAL
:: well_tempered ...
LOGICAL
:: langevin ...
LOGICAL
:: use_plumed ...
:: plumed_input_file ...
INTEGER
:: n_colvar ...
REAL(dp)
:: ekin_s ...
REAL(dp)
:: epot_s ...
REAL(dp)
:: dt ...
REAL(dp)
:: avg_temp ...
REAL(dp)
:: epot_walls ...
LOGICAL
:: tempcontrol ...
LOGICAL
:: restart ...
REAL(dp)
:: temp_wanted ...
REAL(dp)
:: toll_temp ...
REAL(dp)
:: delta_t ...
REAL(dp)
:: invdt ...
REAL(dp)
:: wtgamma ...
REAL(dp)
:: wttemperature ...
INTEGER
:: n_steps ...
REAL(dp),
POINTER :: time ...
POINTER :: hills_env ...
POINTER, DIMENSION(:) :: metavar ...
POINTER :: multiple_walkers ...
POINTER :: para_env ...
POINTER :: metadyn_section ...
DIMENSION(:), POINTER :: rng ...
INTEGER
:: tamcsteps ...
REAL(dp)
:: zdt ...

TYPE :: multiple_walkers_type

defines types for multiple walkers run


INTEGER
:: n_hills_local ...
INTEGER
:: walker_id ...
INTEGER
:: walkers_tot_nr ...
INTEGER
:: walkers_freq_comm ...
INTEGER,
DIMENSION(:), POINTER :: walkers_status ...
DIMENSION(:), POINTER :: walkers_file_name ...

SUBROUTINEmetadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section)

allocates a metadynamic environment (performs only minimal initialization)

Arguments:
POINTER
:: meta_env the meta env_ that will be allocated
INTEGER,
INTENT(in)
:: n_colvar number of collectiva variables
REAL(dp),
INTENT(in)
:: dt ...
POINTER
:: para_env ...
POINTER
:: metadyn_section ...

SUBROUTINEmeta_env_release(meta_env)

releases the meta_env

Arguments:
POINTER
:: meta_env ...

SUBROUTINEmeta_env_retain(meta_env)

retains the meta_env

Arguments:
POINTER
:: meta_env ...

SUBROUTINEset_meta_env(meta_env, time)

sets the meta_env

Arguments:
POINTER
:: meta_env ...
REAL(dp),
OPTIONAL, POINTER
:: time ...

private Parameters/Types:

private Types:

TYPE :: wall_type

defines types for WALLS


INTEGER
:: id_type ...
INTEGER
:: id_direction ...
REAL(dp)
:: pos ...
REAL(dp)
:: pos0 ...
REAL(dp)
:: k_quadratic ...
REAL(dp)
:: k_quartic ...
REAL(dp)
:: ww_gauss ...
REAL(dp)
:: sigma_gauss ...