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
      10             : !> \author
      11             : ! **************************************************************************************************
      12             : MODULE shell_opt
      13             : 
      14             :    USE atomic_kind_list_types,          ONLY: atomic_kind_list_type
      15             :    USE atomic_kind_types,               ONLY: atomic_kind_type,&
      16             :                                               get_atomic_kind
      17             :    USE cg_optimizer,                    ONLY: geoopt_cg
      18             :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      19             :                                               cp_logger_type
      20             :    USE cp_output_handling,              ONLY: cp_add_iter_level,&
      21             :                                               cp_rm_iter_level
      22             :    USE cp_subsys_types,                 ONLY: cp_subsys_get,&
      23             :                                               cp_subsys_type
      24             :    USE distribution_1d_types,           ONLY: distribution_1d_type
      25             :    USE force_env_types,                 ONLY: force_env_get,&
      26             :                                               force_env_type
      27             :    USE global_types,                    ONLY: global_environment_type
      28             :    USE gopt_f_types,                    ONLY: gopt_f_create,&
      29             :                                               gopt_f_release,&
      30             :                                               gopt_f_type
      31             :    USE gopt_param_types,                ONLY: gopt_param_read,&
      32             :                                               gopt_param_type
      33             :    USE input_constants,                 ONLY: default_shellcore_method_id
      34             :    USE input_section_types,             ONLY: section_vals_get,&
      35             :                                               section_vals_get_subs_vals,&
      36             :                                               section_vals_type
      37             :    USE integrator_utils,                ONLY: tmp_variables_type
      38             :    USE kinds,                           ONLY: dp
      39             :    USE message_passing,                 ONLY: mp_para_env_type
      40             :    USE particle_types,                  ONLY: particle_type
      41             :    USE shell_potential_types,           ONLY: shell_kind_type
      42             : #include "../base/base_uses.f90"
      43             : 
      44             :    IMPLICIT NONE
      45             :    PRIVATE
      46             :    PUBLIC :: optimize_shell_core
      47             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'shell_opt'
      48             : 
      49             : CONTAINS
      50             : 
      51             : ! **************************************************************************************************
      52             : !> \brief Optimize shell-core positions along an MD run
      53             : !> \param force_env ...
      54             : !> \param particle_set ...
      55             : !> \param shell_particle_set ...
      56             : !> \param core_particle_set ...
      57             : !> \param globenv ...
      58             : !> \param tmp ...
      59             : !> \param check ...
      60             : !> \author
      61             : ! **************************************************************************************************
      62             : 
      63         714 :    SUBROUTINE optimize_shell_core(force_env, particle_set, shell_particle_set, core_particle_set, globenv, tmp, check)
      64             :       TYPE(force_env_type), POINTER                      :: force_env
      65             :       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set, shell_particle_set, &
      66             :                                                             core_particle_set
      67             :       TYPE(global_environment_type), POINTER             :: globenv
      68             :       TYPE(tmp_variables_type), OPTIONAL, POINTER        :: tmp
      69             :       LOGICAL, INTENT(IN), OPTIONAL                      :: check
      70             : 
      71             :       CHARACTER(len=*), PARAMETER :: routineN = 'optimize_shell_core'
      72             : 
      73             :       INTEGER                                            :: handle, i, iat, nshell
      74             :       LOGICAL                                            :: do_update, explicit, my_check, optimize
      75         714 :       REAL(dp), DIMENSION(:), POINTER                    :: dvec_sc, dvec_sc_0
      76             :       TYPE(atomic_kind_list_type), POINTER               :: atomic_kinds
      77             :       TYPE(cp_logger_type), POINTER                      :: logger
      78             :       TYPE(cp_subsys_type), POINTER                      :: subsys
      79             :       TYPE(distribution_1d_type), POINTER                :: local_particles
      80             :       TYPE(gopt_f_type), POINTER                         :: gopt_env
      81             :       TYPE(gopt_param_type), POINTER                     :: gopt_param
      82             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      83             :       TYPE(section_vals_type), POINTER                   :: force_env_section, geo_section, &
      84             :                                                             root_section
      85             : 
      86         714 :       NULLIFY (logger)
      87        1428 :       logger => cp_get_default_logger()
      88             : 
      89         714 :       CPASSERT(ASSOCIATED(force_env))
      90         714 :       CPASSERT(ASSOCIATED(globenv))
      91             : 
      92         714 :       NULLIFY (gopt_param, force_env_section, gopt_env, dvec_sc, dvec_sc_0, root_section, geo_section)
      93         714 :       root_section => force_env%root_section
      94         714 :       force_env_section => force_env%force_env_section
      95         714 :       geo_section => section_vals_get_subs_vals(root_section, "MOTION%SHELL_OPT")
      96             : 
      97         714 :       CALL section_vals_get(geo_section, explicit=explicit)
      98         824 :       IF (.NOT. explicit) RETURN
      99             : 
     100         130 :       CALL timeset(routineN, handle)
     101             : 
     102         130 :       optimize = .FALSE.
     103         130 :       my_check = .FALSE.
     104         130 :       IF (PRESENT(check)) my_check = check
     105         120 :       IF (my_check) THEN
     106         120 :          NULLIFY (subsys, para_env, atomic_kinds, local_particles)
     107         120 :          CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env)
     108         120 :          CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
     109             :          CALL check_shell_core_distance(atomic_kinds, local_particles, particle_set, shell_particle_set, &
     110         120 :                                         core_particle_set, para_env, optimize)
     111             : 
     112         120 :          IF (.NOT. optimize) THEN
     113         110 :             CALL timestop(handle)
     114         110 :             RETURN
     115             :          END IF
     116             :       END IF
     117             : 
     118          20 :       nshell = SIZE(shell_particle_set)
     119          60 :       ALLOCATE (dvec_sc(3*nshell))
     120          60 :       ALLOCATE (dvec_sc_0(3*nshell))
     121        1940 :       DO i = 1, nshell
     122        1920 :          dvec_sc(1 + 3*(i - 1)) = core_particle_set(i)%r(1) - shell_particle_set(i)%r(1)
     123        1920 :          dvec_sc(2 + 3*(i - 1)) = core_particle_set(i)%r(2) - shell_particle_set(i)%r(2)
     124        1940 :          dvec_sc(3 + 3*(i - 1)) = core_particle_set(i)%r(3) - shell_particle_set(i)%r(3)
     125             :       END DO
     126       11540 :       dvec_sc_0 = dvec_sc
     127             : 
     128          20 :       ALLOCATE (gopt_param)
     129          20 :       CALL gopt_param_read(gopt_param, geo_section, type_id=default_shellcore_method_id)
     130             :       CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
     131          20 :                          geo_opt_section=geo_section)
     132             : 
     133          20 :       CALL cp_add_iter_level(logger%iter_info, "SHELL_OPT")
     134          20 :       gopt_env%eval_opt_geo = .FALSE.
     135             :       CALL geoopt_cg(force_env, gopt_param, globenv, &
     136          20 :                      geo_section, gopt_env, dvec_sc, do_update=do_update)
     137          20 :       IF (.NOT. do_update) THEN
     138           0 :          DO i = 1, nshell
     139           0 :             shell_particle_set(i)%r(1) = -dvec_sc_0(1 + 3*(i - 1)) + core_particle_set(i)%r(1)
     140           0 :             shell_particle_set(i)%r(2) = -dvec_sc_0(2 + 3*(i - 1)) + core_particle_set(i)%r(2)
     141           0 :             shell_particle_set(i)%r(3) = -dvec_sc_0(3 + 3*(i - 1)) + core_particle_set(i)%r(3)
     142             :          END DO
     143             :       END IF
     144          20 :       CALL cp_rm_iter_level(logger%iter_info, "SHELL_OPT")
     145             : 
     146          20 :       CALL gopt_f_release(gopt_env)
     147          20 :       DEALLOCATE (gopt_param)
     148          20 :       DEALLOCATE (dvec_sc)
     149          20 :       DEALLOCATE (dvec_sc_0)
     150             : 
     151          20 :       IF (PRESENT(tmp)) THEN
     152         970 :          DO i = 1, nshell
     153         960 :             iat = shell_particle_set(i)%atom_index
     154        3840 :             tmp%shell_vel(1:3, i) = tmp%vel(1:3, iat)
     155        3850 :             tmp%core_vel(1:3, i) = tmp%vel(1:3, iat)
     156             :          END DO
     157             :       ELSE
     158         970 :          DO i = 1, nshell
     159         960 :             iat = shell_particle_set(i)%atom_index
     160        6720 :             shell_particle_set(i)%v(1:3) = particle_set(iat)%v(1:3)
     161        6730 :             core_particle_set(i)%v(1:3) = particle_set(iat)%v(1:3)
     162             :          END DO
     163             :       END IF
     164             : 
     165          20 :       CALL timestop(handle)
     166             : 
     167        1578 :    END SUBROUTINE optimize_shell_core
     168             : 
     169             : ! **************************************************************************************************
     170             : !> \brief Check shell_core_distance
     171             : !> \param atomic_kinds ...
     172             : !> \param local_particles ...
     173             : !> \param particle_set ...
     174             : !> \param shell_particle_set ...
     175             : !> \param core_particle_set ...
     176             : !> \param para_env ...
     177             : !> \param optimize ...
     178             : !> \par History
     179             : !>      none
     180             : !> \author MI (October 2008)
     181             : !>     I soliti ignoti
     182             : ! **************************************************************************************************
     183         120 :    SUBROUTINE check_shell_core_distance(atomic_kinds, local_particles, particle_set, &
     184             :                                         shell_particle_set, core_particle_set, para_env, optimize)
     185             : 
     186             :       TYPE(atomic_kind_list_type), POINTER               :: atomic_kinds
     187             :       TYPE(distribution_1d_type), POINTER                :: local_particles
     188             :       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set, shell_particle_set, &
     189             :                                                             core_particle_set
     190             :       TYPE(mp_para_env_type), POINTER                    :: para_env
     191             :       LOGICAL, INTENT(INOUT)                             :: optimize
     192             : 
     193             :       INTEGER                                            :: ikind, iparticle, iparticle_local, &
     194             :                                                             itest, nkind, nparticle_local, &
     195             :                                                             shell_index
     196             :       LOGICAL                                            :: is_shell
     197             :       REAL(dp)                                           :: dsc, rc(3), rs(3)
     198             :       TYPE(atomic_kind_type), POINTER                    :: atomic_kind
     199             :       TYPE(shell_kind_type), POINTER                     :: shell
     200             : 
     201         120 :       nkind = atomic_kinds%n_els
     202         120 :       itest = 0
     203         360 :       DO ikind = 1, nkind
     204         240 :          NULLIFY (atomic_kind)
     205         240 :          atomic_kind => atomic_kinds%els(ikind)
     206         240 :          CALL get_atomic_kind(atomic_kind=atomic_kind, shell_active=is_shell, shell=shell)
     207         360 :          IF (is_shell) THEN
     208         240 :             IF (shell%max_dist > 0.0_dp) THEN
     209         240 :                nparticle_local = local_particles%n_el(ikind)
     210        6000 :                DO iparticle_local = 1, nparticle_local
     211        5760 :                   iparticle = local_particles%list(ikind)%array(iparticle_local)
     212        5760 :                   shell_index = particle_set(iparticle)%shell_index
     213             : 
     214       23040 :                   rc(:) = core_particle_set(shell_index)%r(:)
     215       23040 :                   rs(:) = shell_particle_set(shell_index)%r(:)
     216        5760 :                   dsc = SQRT((rc(1) - rs(1))**2 + (rc(2) - rs(2))**2 + (rc(3) - rs(3))**2)
     217        6000 :                   IF (dsc > shell%max_dist) THEN
     218          15 :                      itest = 1
     219             :                   END IF
     220             :                END DO
     221             :             END IF
     222             :          END IF
     223             :       END DO
     224             : 
     225         120 :       CALL para_env%sum(itest)
     226         120 :       IF (itest > 0) optimize = .TRUE.
     227             : 
     228         120 :    END SUBROUTINE check_shell_core_distance
     229             : END MODULE shell_opt