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 Split md_ener module from md_environment_type
      10             : !>  \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
      11             : ! **************************************************************************************************
      12             : MODULE md_ener_types
      13             : 
      14             :    USE kinds,                           ONLY: dp
      15             : #include "../base/base_uses.f90"
      16             : 
      17             :    IMPLICIT NONE
      18             : 
      19             :    PRIVATE
      20             : 
      21             : ! **************************************************************************************************
      22             :    TYPE md_ener_type
      23             :       INTEGER       :: nfree, nfree_shell
      24             :       REAL(KIND=dp) :: constant
      25             :       REAL(KIND=dp) :: delta_cons, delta_epot
      26             :       REAL(KIND=dp) :: epot
      27             :       REAL(KIND=dp) :: ekin, ekin_qm
      28             :       REAL(KIND=dp) :: temp_part, temp_qm
      29             :       REAL(KIND=dp) :: temp_baro
      30             :       REAL(KIND=dp) :: ekin_coefs
      31             :       REAL(KIND=dp) :: temp_coefs
      32             :       REAL(KIND=dp) :: ekin_shell, temp_shell
      33             :       REAL(KIND=dp) :: thermostat_part_kin, thermostat_part_pot
      34             :       REAL(KIND=dp) :: thermostat_fast_kin, thermostat_fast_pot
      35             :       REAL(KIND=dp) :: thermostat_slow_kin, thermostat_slow_pot
      36             :       REAL(KIND=dp) :: thermostat_baro_kin, thermostat_baro_pot
      37             :       REAL(KIND=dp) :: thermostat_coef_kin, thermostat_coef_pot
      38             :       REAL(KIND=dp) :: thermostat_shell_kin, thermostat_shell_pot
      39             :       REAL(KIND=dp) :: baro_kin, baro_pot
      40             :       REAL(KIND=dp) :: vcom(3), total_mass
      41             :       REAL(KIND=dp), DIMENSION(:), POINTER :: ekin_kind
      42             :       REAL(KIND=dp), DIMENSION(:), POINTER :: temp_kind
      43             :       INTEGER, DIMENSION(:), POINTER       :: nfree_kind
      44             :       REAL(KIND=dp), DIMENSION(:), POINTER :: ekin_shell_kind
      45             :       REAL(KIND=dp), DIMENSION(:), POINTER :: temp_shell_kind
      46             :       INTEGER, DIMENSION(:), POINTER       :: nfree_shell_kind
      47             :    END TYPE md_ener_type
      48             : 
      49             : ! *** Public subroutines and data types ***
      50             :    PUBLIC :: create_md_ener, release_md_ener, md_ener_type, zero_md_ener
      51             : 
      52             : ! *** Global parameters ***
      53             : 
      54             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'md_ener_types'
      55             : 
      56             : CONTAINS
      57             : 
      58             : ! **************************************************************************************************
      59             : !> \brief retains the given md_ener structure
      60             : !> \param md_ener ...
      61             : !> \par History
      62             : !>      10.2007 created [MI]
      63             : !> \author MI
      64             : ! **************************************************************************************************
      65        1729 :    SUBROUTINE create_md_ener(md_ener)
      66             :       TYPE(md_ener_type), INTENT(OUT)                    :: md_ener
      67             : 
      68        1729 :       NULLIFY (md_ener%ekin_kind)
      69        1729 :       NULLIFY (md_ener%temp_kind)
      70        1729 :       NULLIFY (md_ener%nfree_kind)
      71        1729 :       NULLIFY (md_ener%ekin_shell_kind)
      72        1729 :       NULLIFY (md_ener%temp_shell_kind)
      73        1729 :       NULLIFY (md_ener%nfree_shell_kind)
      74        1729 :    END SUBROUTINE create_md_ener
      75             : 
      76             : ! **************************************************************************************************
      77             : !> \brief releases the given md_ener structure
      78             : !> \param md_ener ...
      79             : !> \par History
      80             : !>      10.2007 created [MI]
      81             : !> \author MI
      82             : ! **************************************************************************************************
      83        1729 :    SUBROUTINE release_md_ener(md_ener)
      84             :       TYPE(md_ener_type), INTENT(INOUT)                  :: md_ener
      85             : 
      86        1729 :       IF (ASSOCIATED(md_ener%temp_kind)) THEN
      87          28 :          DEALLOCATE (md_ener%temp_kind)
      88             :       END IF
      89        1729 :       IF (ASSOCIATED(md_ener%ekin_kind)) THEN
      90          28 :          DEALLOCATE (md_ener%ekin_kind)
      91             :       END IF
      92        1729 :       IF (ASSOCIATED(md_ener%nfree_kind)) THEN
      93          28 :          DEALLOCATE (md_ener%nfree_kind)
      94             :       END IF
      95        1729 :       IF (ASSOCIATED(md_ener%temp_shell_kind)) THEN
      96          18 :          DEALLOCATE (md_ener%temp_shell_kind)
      97             :       END IF
      98        1729 :       IF (ASSOCIATED(md_ener%ekin_shell_kind)) THEN
      99          18 :          DEALLOCATE (md_ener%ekin_shell_kind)
     100             :       END IF
     101        1729 :       IF (ASSOCIATED(md_ener%nfree_shell_kind)) THEN
     102          18 :          DEALLOCATE (md_ener%nfree_shell_kind)
     103             :       END IF
     104             : 
     105        1729 :    END SUBROUTINE release_md_ener
     106             : 
     107             : ! **************************************************************************************************
     108             : !> \brief initialize to zero energies and temperatures
     109             : !> \param md_ener ...
     110             : !> \param tkind ...
     111             : !> \param tshell ...
     112             : !> \par History
     113             : !>      10.2007 created [MI]
     114             : !> \author MI
     115             : ! **************************************************************************************************
     116       43076 :    SUBROUTINE zero_md_ener(md_ener, tkind, tshell)
     117             :       TYPE(md_ener_type), INTENT(INOUT)                  :: md_ener
     118             :       LOGICAL, INTENT(IN)                                :: tkind, tshell
     119             : 
     120       43076 :       md_ener%ekin = 0.0_dp
     121       43076 :       md_ener%temp_part = 0.0_dp
     122       43076 :       md_ener%temp_baro = 0.0_dp
     123       43076 :       md_ener%ekin_coefs = 0.0_dp
     124       43076 :       md_ener%temp_coefs = 0.0_dp
     125       43076 :       md_ener%ekin_qm = 0.0_dp
     126       43076 :       md_ener%temp_qm = 0.0_dp
     127       43076 :       md_ener%ekin_shell = 0.0_dp
     128       43076 :       md_ener%temp_shell = 0.0_dp
     129       43076 :       md_ener%constant = 0.0_dp
     130       43076 :       md_ener%delta_cons = 0.0_dp
     131       43076 :       md_ener%delta_epot = 0.0_dp
     132       43076 :       md_ener%thermostat_part_kin = 0.0_dp
     133       43076 :       md_ener%thermostat_part_pot = 0.0_dp
     134       43076 :       md_ener%thermostat_fast_kin = 0.0_dp
     135       43076 :       md_ener%thermostat_fast_pot = 0.0_dp
     136       43076 :       md_ener%thermostat_slow_kin = 0.0_dp
     137       43076 :       md_ener%thermostat_slow_pot = 0.0_dp
     138       43076 :       md_ener%thermostat_coef_kin = 0.0_dp
     139       43076 :       md_ener%thermostat_coef_pot = 0.0_dp
     140       43076 :       md_ener%thermostat_baro_kin = 0.0_dp
     141       43076 :       md_ener%thermostat_baro_pot = 0.0_dp
     142       43076 :       md_ener%thermostat_shell_kin = 0.0_dp
     143       43076 :       md_ener%thermostat_shell_pot = 0.0_dp
     144       43076 :       md_ener%baro_kin = 0.0_dp
     145       43076 :       md_ener%baro_pot = 0.0_dp
     146       43076 :       IF (tkind) THEN
     147        1576 :          md_ener%temp_kind = 0.0_dp
     148        1576 :          md_ener%ekin_kind = 0.0_dp
     149             : 
     150         522 :          IF (tshell) THEN
     151        1188 :             md_ener%temp_shell_kind = 0.0_dp
     152        1188 :             md_ener%ekin_shell_kind = 0.0_dp
     153             :          END IF
     154             :       END IF
     155      172304 :       md_ener%vcom(:) = 0.0_dp
     156       43076 :       md_ener%total_mass = 0.0_dp
     157       43076 :    END SUBROUTINE zero_md_ener
     158             : 
     159           0 : END MODULE md_ener_types