Documentation for module md_environment_types

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source: md_environment_types.F
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public Types:

md_environment_type
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public Subroutines/Functions:

get components of MD environment type
Creates MD environment Purpose: Initialise the integrator environment. retain the para_env for this environment (should be used for parallel communications)
SUBROUTINE
md_env_release (md_env)
releases the given md env
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Set the integrator environment to the correct program.

public Types:

TYPE :: md_environment_type

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INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
LOGICAL
:: init ...
LOGICAL
:: first_time ...
LOGICAL
:: ehrenfest_md ...
INTEGER,
POINTER :: itimes ...
REAL(dp),
POINTER :: used_time ...
REAL(dp),
POINTER :: t ...
REAL(dp),
POINTER :: constant ...
POINTER :: para_env ...
TYPE(cell_type),
POINTER :: cell ...
POINTER :: force_env ...
POINTER :: md_ener ...
POINTER :: thermostats ...
POINTER :: barostat ...
POINTER :: reftraj ...
POINTER :: fe_env ...
POINTER :: simpar ...
POINTER :: averages ...
POINTER :: thermal_regions ...

SUBROUTINEget_md_env(md_env, itimes, constant, used_time, cell, simpar, npt, force_env, para_env, reftraj, t, init, first_time, fe_env, thermostats, barostat, thermostat_coeff, thermostat_part, thermostat_shell, thermostat_baro, thermostat_fast, thermostat_slow, md_ener, averages, thermal_regions, ehrenfest_md)

get components of MD environment type

Arguments:
POINTER
:: md_env the force environment to retain
INTEGER,
OPTIONAL, POINTER
:: itimes ...
REAL(dp),
OPTIONAL, POINTER
:: constant ...
REAL(dp),
OPTIONAL, POINTER
:: used_time ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell ...
OPTIONAL, POINTER
:: simpar ...
OPTIONAL, POINTER
:: npt(:,:) ...
OPTIONAL, POINTER
:: force_env ...
OPTIONAL, POINTER
:: para_env ...
OPTIONAL, POINTER
:: reftraj ...
REAL(dp),
OPTIONAL, POINTER
:: t ...
LOGICAL,
OPTIONAL
:: init ...
LOGICAL,
OPTIONAL
:: first_time ...
OPTIONAL, POINTER
:: fe_env ...
OPTIONAL, POINTER
:: thermostats ...
OPTIONAL, POINTER
:: barostat ...
OPTIONAL, POINTER
:: thermostat_coeff ...
OPTIONAL, POINTER
:: thermostat_part ...
OPTIONAL, POINTER
:: thermostat_shell ...
OPTIONAL, POINTER
:: thermostat_baro ...
OPTIONAL, POINTER
:: thermostat_fast ...
OPTIONAL, POINTER
:: thermostat_slow ...
OPTIONAL, POINTER
:: md_ener ...
OPTIONAL, POINTER
:: averages ...
OPTIONAL, POINTER
:: thermal_regions ...
LOGICAL,
OPTIONAL
:: ehrenfest_md ...

SUBROUTINEmd_env_create(md_env, md_section, para_env, force_env)

Creates MD environment Purpose: Initialise the integrator environment. retain the para_env for this environment (should be used for parallel communications)

Arguments:
POINTER
:: md_env the force environment to retain
POINTER
:: md_section ...
POINTER
:: para_env ...
POINTER
:: force_env ...

SUBROUTINEmd_env_release(md_env)

releases the given md env

Arguments:
POINTER
:: md_env the md environment to release

FUNCTIONneed_per_atom_wiener_process(md_env)

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Return Value ::
LOGICAL
Arguments:
POINTER
:: md_env ...

SUBROUTINEset_md_env(md_env, itimes, constant, cell, simpar, fe_env, force_env, para_env, init, first_time, thermostats, barostat, reftraj, md_ener, averages, thermal_regions, ehrenfest_md)

Set the integrator environment to the correct program.

Arguments:
POINTER
:: md_env the force environment to retain
INTEGER,
OPTIONAL, POINTER
:: itimes ...
REAL(dp),
OPTIONAL, POINTER
:: constant ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell ...
OPTIONAL, POINTER
:: simpar ...
OPTIONAL, POINTER
:: fe_env ...
OPTIONAL, POINTER
:: force_env ...
OPTIONAL, POINTER
:: para_env ...
LOGICAL,
OPTIONAL
:: init ...
LOGICAL,
OPTIONAL
:: first_time ...
OPTIONAL, POINTER
:: thermostats ...
OPTIONAL, POINTER
:: barostat ...
OPTIONAL, POINTER
:: reftraj ...
OPTIONAL, POINTER
:: md_ener ...
OPTIONAL, POINTER
:: averages ...
OPTIONAL, POINTER
:: thermal_regions ...
LOGICAL,
OPTIONAL
:: ehrenfest_md ...