velocity_verlet_control.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Provides an interface to the velocity-verlet based integrator
!>      routines for all ensembles
!> \author CJM (11-SEPT-2002)
! **************************************************************************************************
MODULE velocity_verlet_control
 
   USE force_env_types,                 ONLY: force_env_type
   USE global_types,                    ONLY: global_environment_type
   USE input_constants,                 ONLY: &
        isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
        nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, npt_f_ensemble, npt_i_ensemble, &
        npt_ia_ensemble, nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
   USE integrator,                      ONLY: &
        isokin, langevin, nph_uniaxial, nph_uniaxial_damped, npt_f, npt_i, nve, nve_respa, nvt, &
        nvt_adiabatic, reftraj
   USE md_environment_types,            ONLY: get_md_env,&
                                              md_environment_type
   USE simpar_types,                    ONLY: simpar_type
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'velocity_verlet_control'
   PUBLIC :: velocity_verlet
 
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param md_env ...
!> \param globenv ...
!> \par History
!>      none
!> \author CJM
! **************************************************************************************************
   SUBROUTINE velocity_verlet(md_env, globenv)
 
      TYPE(md_environment_type), POINTER                 :: md_env
      TYPE(global_environment_type), POINTER             :: globenv
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'velocity_verlet'
 
      INTEGER                                            :: handle
      TYPE(force_env_type), POINTER                      :: force_env
      TYPE(simpar_type), POINTER                         :: simpar
 
      CALL timeset(routinen, handle)
 
      ! Get force environment
      CALL get_md_env(md_env, force_env=force_env, simpar=simpar)
 
      ! RESPA implemented only for NVE
      IF (simpar%do_respa .AND. nve_ensemble .NE. simpar%ensemble) THEN
         cpabort("RESPA integrator not implemented for this ensemble")
      END IF
 
      ! Choice of the ensemble
      SELECT CASE (simpar%ensemble)
      CASE DEFAULT
         cpabort("Integrator not implemented")
      CASE (nve_ensemble)
         IF (simpar%do_respa) THEN
            CALL nve_respa(md_env)
         ELSE
            CALL nve(md_env, globenv)
         END IF
      CASE (nvt_ensemble)
         CALL nvt(md_env, globenv)
      CASE (nvt_adiabatic_ensemble)
         CALL nvt_adiabatic(md_env, globenv)
      CASE (isokin_ensemble)
         CALL isokin(md_env)
      CASE (npt_i_ensemble, npt_ia_ensemble, npe_i_ensemble)
         CALL npt_i(md_env, globenv)
      CASE (npt_f_ensemble)
         CALL npt_f(md_env, globenv)
      CASE (nph_uniaxial_ensemble)
         CALL nph_uniaxial(md_env)
      CASE (nph_uniaxial_damped_ensemble)
         CALL nph_uniaxial_damped(md_env)
      CASE (reftraj_ensemble)
         CALL reftraj(md_env)
      CASE (langevin_ensemble)
         CALL langevin(md_env)
      CASE (npe_f_ensemble)
         CALL npt_f(md_env, globenv)
      END SELECT
 
      CALL timestop(handle)
 
   END SUBROUTINE velocity_verlet
 
END MODULE velocity_verlet_control