Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2023 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Provides an interface to the velocity-verlet based integrator
      10             : !>      routines for all ensembles
      11             : !> \author CJM (11-SEPT-2002)
      12             : ! **************************************************************************************************
      13             : MODULE velocity_verlet_control
      14             : 
      15             :    USE force_env_types,                 ONLY: force_env_type
      16             :    USE global_types,                    ONLY: global_environment_type
      17             :    USE input_constants,                 ONLY: &
      18             :         isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
      19             :         nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, npt_f_ensemble, npt_i_ensemble, &
      20             :         npt_ia_ensemble, nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
      21             :    USE integrator,                      ONLY: &
      22             :         isokin, langevin, nph_uniaxial, nph_uniaxial_damped, npt_f, npt_i, nve, nve_respa, nvt, &
      23             :         nvt_adiabatic, reftraj
      24             :    USE md_environment_types,            ONLY: get_md_env,&
      25             :                                               md_environment_type
      26             :    USE simpar_types,                    ONLY: simpar_type
      27             : #include "../base/base_uses.f90"
      28             : 
      29             :    IMPLICIT NONE
      30             : 
      31             :    PRIVATE
      32             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'velocity_verlet_control'
      33             :    PUBLIC :: velocity_verlet
      34             : 
      35             : CONTAINS
      36             : 
      37             : ! **************************************************************************************************
      38             : !> \brief ...
      39             : !> \param md_env ...
      40             : !> \param globenv ...
      41             : !> \par History
      42             : !>      none
      43             : !> \author CJM
      44             : ! **************************************************************************************************
      45       39683 :    SUBROUTINE velocity_verlet(md_env, globenv)
      46             : 
      47             :       TYPE(md_environment_type), POINTER                 :: md_env
      48             :       TYPE(global_environment_type), POINTER             :: globenv
      49             : 
      50             :       CHARACTER(LEN=*), PARAMETER                        :: routineN = 'velocity_verlet'
      51             : 
      52             :       INTEGER                                            :: handle
      53             :       TYPE(force_env_type), POINTER                      :: force_env
      54             :       TYPE(simpar_type), POINTER                         :: simpar
      55             : 
      56       39683 :       CALL timeset(routineN, handle)
      57             : 
      58             :       ! Get force environment
      59       39683 :       CALL get_md_env(md_env, force_env=force_env, simpar=simpar)
      60             : 
      61             :       ! RESPA implemented only for NVE
      62       39683 :       IF (simpar%do_respa .AND. nve_ensemble .NE. simpar%ensemble) THEN
      63           0 :          CPABORT("RESPA integrator not implemented for this ensemble")
      64             :       END IF
      65             : 
      66             :       ! Choice of the ensemble
      67       39683 :       SELECT CASE (simpar%ensemble)
      68             :       CASE DEFAULT
      69           0 :          CPABORT("Integrator not implemented")
      70             :       CASE (nve_ensemble)
      71       29737 :          IF (simpar%do_respa) THEN
      72          14 :             CALL nve_respa(md_env)
      73             :          ELSE
      74       29723 :             CALL nve(md_env, globenv)
      75             :          END IF
      76             :       CASE (nvt_ensemble)
      77        7348 :          CALL nvt(md_env, globenv)
      78             :       CASE (nvt_adiabatic_ensemble)
      79           0 :          CALL nvt_adiabatic(md_env, globenv)
      80             :       CASE (isokin_ensemble)
      81           6 :          CALL isokin(md_env)
      82             :       CASE (npt_i_ensemble, npt_ia_ensemble, npe_i_ensemble)
      83        1152 :          CALL npt_i(md_env, globenv)
      84             :       CASE (npt_f_ensemble)
      85         656 :          CALL npt_f(md_env, globenv)
      86             :       CASE (nph_uniaxial_ensemble)
      87          40 :          CALL nph_uniaxial(md_env)
      88             :       CASE (nph_uniaxial_damped_ensemble)
      89          20 :          CALL nph_uniaxial_damped(md_env)
      90             :       CASE (reftraj_ensemble)
      91         262 :          CALL reftraj(md_env)
      92             :       CASE (langevin_ensemble)
      93         222 :          CALL langevin(md_env)
      94             :       CASE (npe_f_ensemble)
      95       39683 :          CALL npt_f(md_env, globenv)
      96             :       END SELECT
      97             : 
      98       39683 :       CALL timestop(handle)
      99             : 
     100       39683 :    END SUBROUTINE velocity_verlet
     101             : 
     102             : END MODULE velocity_verlet_control