Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : MODULE input_cp2k_restarts_util
       9              :    USE cp_linked_list_input,            ONLY: cp_sll_val_create,&
      10              :                                               cp_sll_val_get_length,&
      11              :                                               cp_sll_val_type
      12              :    USE input_section_types,             ONLY: section_get_keyword_index,&
      13              :                                               section_type,&
      14              :                                               section_vals_add_values,&
      15              :                                               section_vals_type
      16              :    USE input_val_types,                 ONLY: val_create,&
      17              :                                               val_release,&
      18              :                                               val_type
      19              :    USE kinds,                           ONLY: dp
      20              :    USE particle_list_types,             ONLY: particle_list_type
      21              : #include "./base/base_uses.f90"
      22              : 
      23              :    IMPLICIT NONE
      24              : 
      25              :    PRIVATE
      26              : 
      27              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_restarts_util'
      28              : 
      29              :    PUBLIC :: section_velocity_val_set
      30              : 
      31              : CONTAINS
      32              : 
      33              : ! **************************************************************************************************
      34              : !> \brief routine to dump velocities.. fast implementation
      35              : !> \param velocity_section ...
      36              : !> \param particles ...
      37              : !> \param velocity ...
      38              : !> \param conv_factor ...
      39              : !> \par History
      40              : !>      02.2006 created [teo]
      41              : !> \author Teodoro Laino
      42              : ! **************************************************************************************************
      43         6166 :    SUBROUTINE section_velocity_val_set(velocity_section, particles, velocity, conv_factor)
      44              : 
      45              :       TYPE(section_vals_type), POINTER                   :: velocity_section
      46              :       TYPE(particle_list_type), OPTIONAL, POINTER        :: particles
      47              :       REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER  :: velocity
      48              :       REAL(KIND=dp)                                      :: conv_factor
      49              : 
      50              :       CHARACTER(LEN=*), PARAMETER :: routineN = 'section_velocity_val_set'
      51              : 
      52              :       INTEGER                                            :: handle, ik, irk, Nlist, nloop
      53              :       LOGICAL                                            :: check
      54         6166 :       REAL(KIND=dp), DIMENSION(:), POINTER               :: vel
      55              :       TYPE(cp_sll_val_type), POINTER                     :: new_pos, vals
      56              :       TYPE(section_type), POINTER                        :: section
      57              :       TYPE(val_type), POINTER                            :: my_val, old_val
      58              : 
      59         6166 :       CALL timeset(routineN, handle)
      60         6166 :       NULLIFY (my_val, old_val, section, vals)
      61         6166 :       CPASSERT(ASSOCIATED(velocity_section))
      62         6166 :       CPASSERT(velocity_section%ref_count > 0)
      63         6166 :       section => velocity_section%section
      64         6166 :       ik = section_get_keyword_index(section, "_DEFAULT_KEYWORD_")
      65         6166 :       IF (ik == -2) &
      66              :          CALL cp_abort(__LOCATION__, &
      67              :                        "section "//TRIM(section%name)//" does not contain keyword "// &
      68            0 :                        "_DEFAULT_KEYWORD_")
      69              : 
      70              :       ! At least one of the two arguments must be present..
      71         6166 :       check = PRESENT(particles) .NEQV. PRESENT(velocity)
      72         6166 :       CPASSERT(check)
      73         6166 :       IF (PRESENT(particles)) nloop = particles%n_els
      74         6166 :       IF (PRESENT(velocity)) nloop = SIZE(velocity, 2)
      75              : 
      76         1476 :       DO
      77         7642 :          IF (SIZE(velocity_section%values, 2) == 1) EXIT
      78         1476 :          CALL section_vals_add_values(velocity_section)
      79              :       END DO
      80         6166 :       vals => velocity_section%values(ik, 1)%list
      81         6166 :       Nlist = 0
      82         6166 :       IF (ASSOCIATED(vals)) THEN
      83         4690 :          Nlist = cp_sll_val_get_length(vals)
      84              :       END IF
      85       501890 :       DO irk = 1, nloop
      86       495724 :          ALLOCATE (vel(3))
      87              :          ! Always stored in A.U.
      88      1751290 :          IF (PRESENT(particles)) vel = particles%els(irk)%v(1:3)*conv_factor
      89      1036138 :          IF (PRESENT(velocity)) vel = velocity(1:3, irk)*conv_factor
      90              : 
      91       495724 :          CALL val_create(my_val, r_vals_ptr=vel)
      92              : 
      93       495724 :          IF (Nlist /= 0) THEN
      94       240284 :             IF (irk == 1) THEN
      95         4690 :                new_pos => vals
      96              :             ELSE
      97       235594 :                new_pos => new_pos%rest
      98              :             END IF
      99       240284 :             old_val => new_pos%first_el
     100       240284 :             CALL val_release(old_val)
     101       240284 :             new_pos%first_el => my_val
     102              :          ELSE
     103       255440 :             IF (irk == 1) THEN
     104         1476 :                NULLIFY (new_pos)
     105         1476 :                CALL cp_sll_val_create(new_pos, first_el=my_val)
     106         1476 :                vals => new_pos
     107              :             ELSE
     108       253964 :                NULLIFY (new_pos%rest)
     109       253964 :                CALL cp_sll_val_create(new_pos%rest, first_el=my_val)
     110       253964 :                new_pos => new_pos%rest
     111              :             END IF
     112              :          END IF
     113       501890 :          NULLIFY (my_val)
     114              :       END DO
     115              : 
     116         6166 :       velocity_section%values(ik, 1)%list => vals
     117              : 
     118         6166 :       CALL timestop(handle)
     119              : 
     120         6166 :    END SUBROUTINE section_velocity_val_set
     121              : 
     122              : END MODULE input_cp2k_restarts_util