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 parameters that control the outer loop of an SCF iteration
      10             : !> \par History
      11             : !>      09.2018 created by moving outer SCF types to separate module [Nico Holmberg]
      12             : !> \author Nico Holmberg
      13             : ! **************************************************************************************************
      14             : MODULE outer_scf_control_types
      15             : 
      16             :    USE input_constants,                 ONLY: outer_scf_optimizer_broyden,&
      17             :                                               outer_scf_optimizer_newton,&
      18             :                                               outer_scf_optimizer_newton_ls
      19             :    USE input_section_types,             ONLY: section_vals_type,&
      20             :                                               section_vals_val_get
      21             :    USE kinds,                           ONLY: dp
      22             :    USE qs_cdft_opt_types,               ONLY: cdft_opt_type,&
      23             :                                               cdft_opt_type_create,&
      24             :                                               cdft_opt_type_read
      25             : #include "./base/base_uses.f90"
      26             : 
      27             :    IMPLICIT NONE
      28             : 
      29             :    PRIVATE
      30             : 
      31             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'outer_scf_control_types'
      32             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
      33             : 
      34             :    ! Public data types
      35             : 
      36             :    PUBLIC :: outer_scf_control_type, &
      37             :              qs_outer_scf_type
      38             : 
      39             :    ! Public subroutines
      40             : 
      41             :    PUBLIC :: outer_scf_read_parameters
      42             : 
      43             : ! **************************************************************************************************
      44             : !> \brief contains the parameters needed by a scf run
      45             : !> \param density_guess how to choose the initial density
      46             : !>        (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
      47             : !> \param eps_eigval wanted error on the eigenvalues
      48             : !> \param eps_scf whanted error on the whole scf
      49             : !> \param level_shift amount of level shift
      50             : !> \param p_mix how to mix the new and old densities in non diss iterations
      51             : !> \param eps_lumos error on the lumos calculated at the end of the scf
      52             : !> \param max_iter_lumus maxumum number of iterations used to calculate
      53             : !>        the lumos at the end of the scf
      54             : !> \param max_scf max scf iterations
      55             : !> \param added_mos additional number of MOs that might be used in the SCF
      56             : !> \param step_size the optimizer step size
      57             : !> \param cdft_opt_control settings for optimizers that work only together with CDFT constraints
      58             : !> \par History
      59             : !>      09.2002 created [fawzi]
      60             : !> \author Fawzi Mohamed
      61             : ! **************************************************************************************************
      62             : 
      63             :    TYPE outer_scf_control_type
      64             :       LOGICAL       :: have_scf = .FALSE.
      65             :       INTEGER       :: max_scf = -1
      66             :       REAL(KIND=dp) :: eps_scf = -1.0_dp, step_size = -1.0_dp
      67             :       INTEGER       :: TYPE = -1
      68             :       INTEGER       :: optimizer = -1
      69             :       INTEGER       :: diis_buffer_length = -1
      70             :       INTEGER       :: extrapolation_order = -1
      71             :       INTEGER       :: bisect_trust_count = -1
      72             :       TYPE(cdft_opt_type), POINTER :: cdft_opt_control => NULL()
      73             :    END TYPE outer_scf_control_type
      74             : 
      75             :    TYPE qs_outer_scf_type
      76             :       INTEGER :: iter_count = -1
      77             :       LOGICAL :: deallocate_jacobian = .FALSE.
      78             :       ! these are the variable of outer loop.
      79             :       ! right now, we assume that they can be easily written as
      80             :       ! small arrays, but we might want to go the cp_fm_types
      81             :       ! at a later stage
      82             :       ! also, we just store the full iteration history
      83             :       REAL(KIND=dp), DIMENSION(:), POINTER :: energy => NULL()
      84             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: variables => NULL()
      85             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient => NULL()
      86             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: inv_jacobian => NULL()
      87             :       INTEGER, DIMENSION(:), POINTER :: count => NULL()
      88             :    END TYPE qs_outer_scf_type
      89             : 
      90             : CONTAINS
      91             : 
      92             : ! **************************************************************************************************
      93             : !> \brief reads the parameters of the outer_scf section into the given outer_scf
      94             : !> \param outer_scf the object that wil contain the values read
      95             : !> \param outer_scf_section the input section
      96             : !> \par History
      97             : !>      09.2018 created by separating from scf_c_read_parameters [Nico Holmberg]
      98             : !> \author Nico Holmberg
      99             : ! **************************************************************************************************
     100        6992 :    SUBROUTINE outer_scf_read_parameters(outer_scf, outer_scf_section)
     101             : 
     102             :       TYPE(outer_scf_control_type)                       :: outer_scf
     103             :       TYPE(section_vals_type), POINTER                   :: outer_scf_section
     104             : 
     105             :       LOGICAL                                            :: exists
     106             : 
     107             :       CALL section_vals_val_get(outer_scf_section, "_SECTION_PARAMETERS_", &
     108        6992 :                                 l_val=outer_scf%have_scf)
     109        6992 :       IF (outer_scf%have_scf) THEN
     110             :          CALL section_vals_val_get(outer_scf_section, "EPS_SCF", &
     111        1555 :                                    r_val=outer_scf%eps_scf)
     112             :          CALL section_vals_val_get(outer_scf_section, "STEP_SIZE", &
     113        1555 :                                    r_val=outer_scf%step_size, explicit=exists)
     114             :          CALL section_vals_val_get(outer_scf_section, "DIIS_BUFFER_LENGTH", &
     115        1555 :                                    i_val=outer_scf%diis_buffer_length)
     116             :          CALL section_vals_val_get(outer_scf_section, "BISECT_TRUST_COUNT", &
     117        1555 :                                    i_val=outer_scf%bisect_trust_count)
     118             :          CALL section_vals_val_get(outer_scf_section, "TYPE", &
     119        1555 :                                    i_val=outer_scf%type)
     120             :          CALL section_vals_val_get(outer_scf_section, "MAX_SCF", &
     121        1555 :                                    i_val=outer_scf%max_scf)
     122             :          CALL section_vals_val_get(outer_scf_section, "EXTRAPOLATION_ORDER", &
     123        1555 :                                    i_val=outer_scf%extrapolation_order)
     124             :          CALL section_vals_val_get(outer_scf_section, "OPTIMIZER", &
     125        1555 :                                    i_val=outer_scf%optimizer)
     126             :          ! Optimizer specific initializations
     127        1625 :          SELECT CASE (outer_scf%optimizer)
     128             :          CASE DEFAULT
     129             :             ! Do nothing
     130             :          CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
     131             :                outer_scf_optimizer_newton_ls)
     132             :             ! CDFT optimizer -> read CDFT_OPT section
     133          70 :             CALL cdft_opt_type_create(outer_scf%cdft_opt_control)
     134             :             CALL cdft_opt_type_read(outer_scf%cdft_opt_control, &
     135          70 :                                     outer_scf_section)
     136        1625 :             IF (exists) THEN
     137          68 :                outer_scf%cdft_opt_control%newton_step = ABS(outer_scf%step_size)
     138             :                ! Permanent copy needed in case line search is performed
     139             :                outer_scf%cdft_opt_control%newton_step_save = &
     140          68 :                   outer_scf%cdft_opt_control%newton_step
     141             :             END IF
     142             :          END SELECT
     143             :       END IF
     144             : 
     145        6992 :    END SUBROUTINE outer_scf_read_parameters
     146             : 
     147           0 : END MODULE outer_scf_control_types