Documentation for module simpar_types

Type for storing MD parameters

source: simpar_types.F
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public Types:

simpar_type
Simulation parameter type for molecular dynamics

public Subroutines/Functions:

Creates the simulation parameters type
Releases the simulation parameters type

public Types:

TYPE :: simpar_type

Simulation parameter type for molecular dynamics


INTEGER
:: nsteps ...
REAL(dp)
:: dt ...
REAL(dp)
:: dt_fact ...
REAL(dp)
:: dr_tol ...
REAL(dp)
:: dsc_tol ...
REAL(dp)
:: temp_ext ...
REAL(dp)
:: temp_baro_ext ...
REAL(dp)
:: temp_baro ...
REAL(dp)
:: temp_tol ...
REAL(dp)
:: temp_baro_tol ...
REAL(dp)
:: p_ext ...
REAL(dp)
:: cmass ...
REAL(dp)
:: cmass_nph ...
REAL(dp)
:: v0 ...
REAL(dp)
:: e0 ...
REAL(dp)
:: v_shock ...
REAL(dp)
:: p0 ...
REAL(dp)
:: f_annealing ...
REAL(dp)
:: f_annealing_cell ...
REAL(dp)
:: f_temperature_annealing ...
REAL(dp)
:: gamma_nph ...
INTEGER
:: ensemble ...
LOGICAL
:: constraint ...
LOGICAL
:: annealing ...
LOGICAL
:: annealing_cell ...
LOGICAL
:: temperature_annealing ...
LOGICAL
:: dump_lm ...
LOGICAL
:: angvel_zero ...
LOGICAL
:: variable_dt ...
INTEGER
:: nfree ...
INTEGER
:: nfree_rot_transl ...
INTEGER
:: info_constraint ...
INTEGER
:: lagrange_multipliers ...
REAL(dp)
:: tau_cell ...
REAL(dp)
:: shake_tol ...
REAL(dp)
:: roll_tol ...
REAL(dp)
:: gamma ...
REAL(dp)
:: noisy_gamma ...
REAL(dp)
:: shadow_gamma ...
REAL(dp)
:: var_w ...
LOGICAL
:: multi_time_switch ...
LOGICAL
:: do_respa ...
INTEGER
:: n_time_steps ...
REAL(dp)
:: temp_sh_ext ...
REAL(dp)
:: temp_sh_tol ...
LOGICAL
:: temperature_per_kind ...
LOGICAL
:: scale_temperature_per_kind ...
LOGICAL
:: do_thermal_region ...
REAL(dp)
:: temp_slow ...
REAL(dp)
:: temp_fast ...
REAL(dp)
:: temp_tol_fast ...
REAL(dp)
:: temp_tol_slow ...
INTEGER
:: n_resp_fast ...
INTEGER
:: soften_nsteps ...
REAL(dp)
:: soften_alpha ...
REAL(dp)
:: soften_delta ...
INTEGER
:: initialization_method ...

SUBROUTINEcreate_simpar_type(simpar)

Creates the simulation parameters type

Arguments:
POINTER
:: simpar ...

SUBROUTINErelease_simpar_type(simpar)

Releases the simulation parameters type

Arguments:
POINTER
:: simpar ...