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 Define type storing the global information of a run. Keep the amount of stored data small.
      10             : !>        Use it sparingly and try not to send it too deep in your structures.
      11             : !> \par History
      12             : !>      - print keys, basis_set_file name and potential_file_name added to the
      13             : !>        global type (27.02.2001, MK)
      14             : !>      - added pp_library_path to type (28.11.2001, JGH)
      15             : !>      - Merged with MODULE print_keys (17.01.2002, MK)
      16             : !>      - reference counting, create (08.2004, fawzi)
      17             : !>      - new (parallel) random number generator (11.03.2006, MK)
      18             : !>      - add eps_check_diag, remove id_nr from globenv, and revise initialization (04.05.2021, MK)
      19             : !> \author JGH, MK, fawzi
      20             : ! **************************************************************************************************
      21             : MODULE global_types
      22             : 
      23             :    USE cp_blacs_env,                    ONLY: BLACS_GRID_SQUARE
      24             :    USE kinds,                           ONLY: default_path_length,&
      25             :                                               default_string_length,&
      26             :                                               dp
      27             :    USE machine,                         ONLY: m_walltime
      28             :    USE parallel_rng_types,              ONLY: rng_stream_type
      29             : #include "./base/base_uses.f90"
      30             : 
      31             :    IMPLICIT NONE
      32             : 
      33             :    PRIVATE
      34             : 
      35             :    ! Global parameters
      36             : 
      37             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'global_types'
      38             : 
      39             :    INTEGER, PARAMETER :: SILENT = 0, &
      40             :                          LOW = 1, &
      41             :                          MEDIUM = 2, &
      42             :                          HIGH = 3, &
      43             :                          DEBUG = 4
      44             : 
      45             :    ! Public data types
      46             : 
      47             :    PUBLIC :: global_environment_type
      48             : 
      49             :    ! Public subroutines
      50             : 
      51             :    PUBLIC :: globenv_create, &
      52             :              globenv_retain, &
      53             :              globenv_release
      54             : 
      55             : ! **************************************************************************************************
      56             : !> \brief contains the initially parsed file and the initial parallel environment
      57             : !> \param ref_count reference count (see doc/ReferenceCounting.html)
      58             : !> \param handle handle with the total time of the computation
      59             : !>
      60             : !>      Personally I think that all the other attributes should go away
      61             : !>      (and maybe add  a logger)[fawzi]
      62             : !> \note
      63             : !>      This is not but really should be passed as pointer and use reference
      64             : !>      counting. Use it accordingly wherever possible.
      65             : ! **************************************************************************************************
      66             :    TYPE global_environment_type
      67             :       INTEGER :: ref_count = 0
      68             :       TYPE(rng_stream_type), ALLOCATABLE      :: gaussian_rng_stream
      69             :       CHARACTER(LEN=default_string_length)    :: diag_library = "ScaLAPACK"
      70             :       CHARACTER(LEN=default_string_length)    :: default_fft_library = "FFTSG"
      71             :       CHARACTER(LEN=default_path_length)      :: fftw_wisdom_file_name = "/etc/fftw/wisdom"
      72             :       CHARACTER(LEN=default_string_length)    :: default_dgemm_library = "BLAS"
      73             : 
      74             :       INTEGER :: fft_pool_scratch_limit = 0 ! limit number of used FFT scratches
      75             :       INTEGER :: fftw_plan_type = 0 ! which kind of planning to use with FFTW
      76             :       INTEGER :: idum = 0 ! random number seed
      77             :       INTEGER :: prog_name_id = 0 ! index to define the type of program
      78             :       INTEGER :: run_type_id = 0 ! index to define the run_tupe
      79             :       INTEGER :: blacs_grid_layout = BLACS_GRID_SQUARE ! will store the user preference for the BLACS grid
      80             :       INTEGER :: k_elpa = 1 ! optimized kernel for the ELPA diagonalization library
      81             :       INTEGER :: elpa_neigvec_min = 0 ! Minimum number of eigenvectors for ELPA usage
      82             :       LOGICAL :: elpa_qr = .FALSE. ! allow ELPA to use QR during diagonalization
      83             :       LOGICAL :: elpa_print = .FALSE. ! if additional information about ELPA diagonalization should be printed
      84             :       LOGICAL :: elpa_qr_unsafe = .FALSE. ! enable potentially unsafe ELPA options
      85             :       INTEGER :: dlaf_neigvec_min = 0 ! Minimum number of eigenvectors for DLAF usage
      86             :       LOGICAL :: blacs_repeatable = .FALSE. ! will store the user preference for the repeatability of BLACS collectives
      87             :       REAL(KIND=dp) :: cp2k_start_time = 0.0_dp
      88             :       REAL(KIND=dp) :: cp2k_target_time = HUGE(0.0_dp) ! Maximum run time in seconds
      89             :       ! Threshold value for the orthonormality of the eigenvectors after diagonalization
      90             :       ! A negative threshold value disables the check which is the default
      91             :       REAL(KIND=dp) :: eps_check_diag = -1.0_dp
      92             :       INTEGER :: handle = 0
      93             :    END TYPE global_environment_type
      94             : 
      95             : CONTAINS
      96             : 
      97             : ! **************************************************************************************************
      98             : !> \brief Creates the global environment globenv
      99             : !> \param globenv the globenv to create
     100             : !> \author fawzi
     101             : ! **************************************************************************************************
     102        9771 :    SUBROUTINE globenv_create(globenv)
     103             :       TYPE(global_environment_type), POINTER             :: globenv
     104             : 
     105        9771 :       CPASSERT(.NOT. ASSOCIATED(globenv))
     106        9771 :       ALLOCATE (globenv)
     107      263817 :       ALLOCATE (globenv%gaussian_rng_stream)
     108        9771 :       globenv%ref_count = 1
     109        9771 :       globenv%cp2k_start_time = m_walltime()
     110             : 
     111        9771 :    END SUBROUTINE globenv_create
     112             : 
     113             : ! **************************************************************************************************
     114             : !> \brief Retains the global environment globenv
     115             : !> \param globenv the global environment to retain
     116             : !> \author fawzi
     117             : ! **************************************************************************************************
     118        9565 :    SUBROUTINE globenv_retain(globenv)
     119             :       TYPE(global_environment_type), POINTER             :: globenv
     120             : 
     121        9565 :       CPASSERT(ASSOCIATED(globenv))
     122        9565 :       CPASSERT(globenv%ref_count > 0)
     123        9565 :       globenv%ref_count = globenv%ref_count + 1
     124             : 
     125        9565 :    END SUBROUTINE globenv_retain
     126             : 
     127             : ! **************************************************************************************************
     128             : !> \brief Releases the global environment globenv
     129             : !> \param globenv the global environment to release
     130             : !> \author fawzi
     131             : ! **************************************************************************************************
     132       28587 :    SUBROUTINE globenv_release(globenv)
     133             :       TYPE(global_environment_type), POINTER             :: globenv
     134             : 
     135       28587 :       IF (ASSOCIATED(globenv)) THEN
     136       19336 :          CPASSERT(globenv%ref_count > 0)
     137       19336 :          globenv%ref_count = globenv%ref_count - 1
     138       19336 :          IF (globenv%ref_count == 0) THEN
     139        9771 :             IF (ALLOCATED(globenv%gaussian_rng_stream)) &
     140        9771 :                DEALLOCATE (globenv%gaussian_rng_stream)
     141        9771 :             DEALLOCATE (globenv)
     142             :          END IF
     143             :       END IF
     144             : 
     145       28587 :       NULLIFY (globenv)
     146             : 
     147       28587 :    END SUBROUTINE globenv_release
     148             : 
     149           0 : END MODULE global_types