Documentation for module force_env_methods

Interface for the force calculations

source: force_env_methods.F
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public Subroutines/Functions:

Interface routine for force and energy calculations
Evaluates the stress tensor and pressure numerically
creates and initializes a force environment

RECURSIVE SUBROUTINEforce_env_calc_energy_force(force_env, calc_force, consistent_energies, skip_external_control, eval_energy_forces, require_consistent_energy_force, linres, calc_stress_tensor)

Interface routine for force and energy calculations

Arguments:
POINTER
:: force_env the force_env of which you want the energy and forces
LOGICAL,
INTENT(in),
OPTIONAL
:: calc_force if false the forces *might* be left unchanged or be unvalid, no guarantee on them is done.Defaults to true
LOGICAL,
INTENT(in),
OPTIONAL
:: consistent_energies Performs an additional qs_ks_update_qs_env, so that the energies are appropriate to the forces, they are in the non-selfconsistent case not consistent to each other! [08.2005, TdK]
LOGICAL,
INTENT(in),
OPTIONAL
:: skip_external_control ...
LOGICAL,
INTENT(in),
OPTIONAL
:: eval_energy_forces ...
LOGICAL,
INTENT(in),
OPTIONAL
:: require_consistent_energy_force ...
LOGICAL,
INTENT(in),
OPTIONAL
:: linres ...
LOGICAL,
INTENT(in),
OPTIONAL
:: calc_stress_tensor ...

SUBROUTINEforce_env_calc_num_pressure(force_env, dx)

Evaluates the stress tensor and pressure numerically

Arguments:
POINTER
:: force_env ...
REAL(dp),
INTENT(in),
OPTIONAL
:: dx ...

SUBROUTINEforce_env_create(force_env, root_section, para_env, globenv, fist_env, qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, force_env_section, mixed_env)

creates and initializes a force environment

Arguments:
POINTER
:: force_env the force env to create
POINTER
:: root_section ...
POINTER
:: para_env ...
POINTER
:: globenv ...
OPTIONAL, POINTER
:: fist_env exactly one of these should be associated, the one that is active
OPTIONAL, POINTER
:: qs_env exactly one of these should be associated, the one that is active
OPTIONAL, POINTER
:: meta_env ...
OPTIONAL, POINTER
:: sub_force_env(:) ...
OPTIONAL, POINTER
:: qmmm_env ...
OPTIONAL, POINTER
:: qmmmx_env ...
OPTIONAL, POINTER
:: eip_env ...
POINTER
:: force_env_section ...
OPTIONAL, POINTER
:: mixed_env ...