Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Typo for Nudged Elastic Band Calculation
      10             : !> \note
      11             : !>      Numerical accuracy for parallel runs:
      12             : !>       Each replica starts the SCF run from the one optimized
      13             : !>       in a previous run. It may happen then energies and derivatives
      14             : !>       of a serial run and a parallel run could be slightly different
      15             : !>       'cause of a different starting density matrix.
      16             : !>       Exact results are obtained using:
      17             : !>          EXTRAPOLATION USE_GUESS in QS section (Teo 09.2006)
      18             : !> \author Teodoro Laino 10.2006
      19             : ! **************************************************************************************************
      20             : MODULE neb_types
      21             : 
      22             :    USE force_env_types,                 ONLY: force_env_type
      23             :    USE input_constants,                 ONLY: band_md_opt,&
      24             :                                               do_b_neb,&
      25             :                                               do_band_cartesian,&
      26             :                                               do_band_collective,&
      27             :                                               pot_neb_full
      28             :    USE input_section_types,             ONLY: section_vals_type
      29             :    USE kinds,                           ONLY: default_string_length,&
      30             :                                               dp
      31             : #include "../base/base_uses.f90"
      32             : 
      33             :    IMPLICIT NONE
      34             :    PRIVATE
      35             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'neb_types'
      36             : 
      37             :    PUBLIC :: neb_type, &
      38             :              neb_var_type, &
      39             :              neb_var_create, &
      40             :              neb_var_release
      41             : 
      42             : ! **************************************************************************************************
      43             :    TYPE neb_type
      44             :       ! NEB parameters
      45             :       INTEGER       :: id_type = do_b_neb
      46             :       INTEGER       :: opt_type = band_md_opt
      47             :       INTEGER       :: pot_type = pot_neb_full
      48             :       INTEGER       :: number_of_replica = 0, nsize_xyz = 0, nsize_int = 0
      49             :       INTEGER       :: nsteps_it = 0, istep = 0
      50             :       INTEGER       :: nr_HE_image = 0
      51             :       LOGICAL       :: rotate_frames = .FALSE., align_frames = .FALSE.
      52             :       LOGICAL       :: optimize_end_points = .FALSE.
      53             :       LOGICAL       :: use_colvar = .FALSE.
      54             :       LOGICAL       :: reparametrize_frames = .FALSE.
      55             :       INTEGER       :: spline_order = 0
      56             :       REAL(KIND=dp) :: K = 0.0_dp, spring_energy = 0.0_dp, avg_distance = 0.0_dp
      57             :       REAL(KIND=dp) :: smoothing = 0.0_dp
      58             :       CHARACTER(LEN=default_string_length) :: opt_type_label = ""
      59             :       ! Section used for restart
      60             :       TYPE(force_env_type), POINTER        :: force_env => NULL()
      61             :       TYPE(section_vals_type), POINTER     :: root_section => NULL()
      62             :       TYPE(section_vals_type), POINTER     :: motion_print_section => NULL()
      63             :       TYPE(section_vals_type), POINTER     :: force_env_section => NULL()
      64             :       TYPE(section_vals_type), POINTER     :: neb_section => NULL()
      65             :    END TYPE neb_type
      66             : 
      67             : ! **************************************************************************************************
      68             :    TYPE neb_var_type
      69             :       INTEGER :: in_use = do_band_collective, size_wrk(2) = 0
      70             :       REAL(KIND=dp), DIMENSION(:, :), POINTER  :: xyz => NULL(), int => NULL(), wrk => NULL()
      71             :       REAL(KIND=dp), DIMENSION(:, :, :), POINTER  :: Mmatrix => NULL()
      72             :    END TYPE neb_var_type
      73             : 
      74             : CONTAINS
      75             : ! **************************************************************************************************
      76             : !> \brief Creates a variable type for BAND calculation
      77             : !> \param neb_var ...
      78             : !> \param neb_env ...
      79             : !> \param full_allocation ...
      80             : !> \date   05.2007
      81             : !> \author Teodoro Laino [tlaino] - University of Zurich
      82             : ! **************************************************************************************************
      83         136 :    SUBROUTINE neb_var_create(neb_var, neb_env, full_allocation)
      84             :       TYPE(neb_var_type), POINTER                        :: neb_var
      85             :       TYPE(neb_type), POINTER                            :: neb_env
      86             :       LOGICAL, INTENT(IN), OPTIONAL                      :: full_allocation
      87             : 
      88             :       INTEGER                                            :: neb_nr_replica
      89             :       LOGICAL                                            :: allocate_all
      90             : 
      91         136 :       CPASSERT(.NOT. ASSOCIATED(neb_var))
      92         136 :       allocate_all = .FALSE.
      93         136 :       IF (PRESENT(full_allocation)) allocate_all = full_allocation
      94         136 :       neb_nr_replica = neb_env%number_of_replica
      95         544 :       ALLOCATE (neb_var)
      96             :       NULLIFY (neb_var%xyz, neb_var%int, neb_var%wrk, neb_var%Mmatrix)
      97         136 :       IF (allocate_all) THEN
      98         208 :          ALLOCATE (neb_var%xyz(neb_env%nsize_xyz, neb_nr_replica))
      99       78848 :          neb_var%xyz = 0.0_dp
     100             :       END IF
     101         136 :       IF (neb_env%use_colvar) THEN
     102          16 :          neb_var%in_use = do_band_collective
     103          16 :          CPASSERT(neb_env%nsize_int > 0)
     104          64 :          ALLOCATE (neb_var%int(neb_env%nsize_int, neb_nr_replica))
     105         176 :          neb_var%int = 0.0_dp
     106          16 :          neb_var%wrk => neb_var%int
     107             :       ELSE
     108         120 :          neb_var%in_use = do_band_cartesian
     109         120 :          IF (.NOT. allocate_all) THEN
     110         288 :             ALLOCATE (neb_var%xyz(neb_env%nsize_xyz, neb_nr_replica))
     111       85108 :             neb_var%xyz = 0.0_dp
     112             :          END IF
     113         120 :          neb_var%wrk => neb_var%xyz
     114             :       END IF
     115         136 :       neb_var%size_wrk(1) = SIZE(neb_var%wrk, 1)
     116         136 :       neb_var%size_wrk(2) = SIZE(neb_var%wrk, 2)
     117             : 
     118         136 :    END SUBROUTINE neb_var_create
     119             : 
     120             : ! **************************************************************************************************
     121             : !> \brief Releases a variable type for BAND calculation
     122             : !> \param neb_var ...
     123             : !> \date   05.2007
     124             : !> \author Teodoro Laino [tlaino] - University of Zurich
     125             : ! **************************************************************************************************
     126         136 :    SUBROUTINE neb_var_release(neb_var)
     127             :       TYPE(neb_var_type), POINTER                        :: neb_var
     128             : 
     129         136 :       CPASSERT(ASSOCIATED(neb_var))
     130         136 :       IF (ASSOCIATED(neb_var%xyz)) THEN
     131         124 :          DEALLOCATE (neb_var%xyz)
     132             :       END IF
     133         136 :       IF (neb_var%in_use == do_band_collective) THEN
     134          16 :          DEALLOCATE (neb_var%int)
     135             :       END IF
     136         136 :       NULLIFY (neb_var%wrk)
     137         136 :       DEALLOCATE (neb_var)
     138             : 
     139         136 :    END SUBROUTINE neb_var_release
     140             : 
     141           0 : END MODULE neb_types