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             : ! **************************************************************************************************
       9             : !> \brief collection of types used in arnoldi
      10             : !> \par History
      11             : !>       2014.09 created [Florian Schiffmann]
      12             : !>       2023.12 Removed support for single-precision [Ole Schuett]
      13             : !>       2024.12 Removed support for complex input matrices [Ole Schuett]
      14             : !> \author Florian Schiffmann
      15             : ! **************************************************************************************************
      16             : MODULE arnoldi_types
      17             :    USE cp_dbcsr_api,                    ONLY: dbcsr_type
      18             :    USE kinds,                           ONLY: dp
      19             :    USE message_passing,                 ONLY: mp_comm_type
      20             : 
      21             :    IMPLICIT NONE
      22             : 
      23             : ! Type that gets created during the arnoldi procedure and contains basically everything
      24             : ! As it is not quite clear what the user will request, this is the most general way to satisfy all needs:
      25             : ! Give him everything we have and create some easy to use routines to post process externally
      26             :    TYPE arnoldi_control_type
      27             :       LOGICAL                                 :: local_comp = .FALSE., converged = .FALSE.
      28             :       INTEGER                                 :: myproc = -1
      29             :       TYPE(mp_comm_type)                      :: mp_group = mp_comm_type(), pcol_group = mp_comm_type()
      30             :       INTEGER                                 :: max_iter = -1 ! Maximum number of iterations
      31             :       INTEGER                                 :: current_step = -1 ! In case subspace converged early contains last iteration
      32             :       INTEGER                                 :: nval_req = -1
      33             :       INTEGER                                 :: selection_crit = -1
      34             :       INTEGER                                 :: nval_out = -1
      35             :       INTEGER                                 :: nrestart = -1
      36             :       REAL(dp)                            :: threshold = 0.0_dp
      37             :       LOGICAL                                 :: symmetric = .FALSE.
      38             :       LOGICAL                                 :: generalized_ev = .FALSE.
      39             :       LOGICAL                                 :: iram = .FALSE.
      40             :       LOGICAL                                 :: has_initial_vector = .FALSE.
      41             :       INTEGER, DIMENSION(:), POINTER          :: selected_ind => NULL() ! list of indices matching the selection criterion
      42             :    END TYPE arnoldi_control_type
      43             : 
      44             :    TYPE arnoldi_data_type
      45             :       REAL(kind=dp), POINTER, DIMENSION(:)         :: f_vec => NULL() ! the local parts of the residual vector
      46             :       REAL(kind=dp), POINTER, DIMENSION(:, :)      :: Hessenberg => NULL() ! the Hessenberg matrix
      47             :       REAL(kind=dp), POINTER, DIMENSION(:, :)      :: local_history => NULL() ! the complete set of orthonormal vectors (local part)
      48             :       COMPLEX(dp), POINTER, DIMENSION(:)           :: evals => NULL() ! the real part of the eigenvalues (if complex both)
      49             :       COMPLEX(dp), POINTER, DIMENSION(:, :)        :: revec => NULL() ! the right eigenvectors
      50             :       REAL(kind=dp)                                :: rho_scale = 0.0_dp ! scling factor for general eig arnoldi
      51             :       REAL(kind=dp), POINTER, DIMENSION(:)         :: x_vec => NULL() ! eigenvector for genreal eig arnoldi
      52             :    END TYPE arnoldi_data_type
      53             : 
      54             :    TYPE arnoldi_env_type
      55             :       TYPE(arnoldi_data_type), POINTER, PRIVATE              :: data => NULL()
      56             :       TYPE(arnoldi_control_type), POINTER, PRIVATE           :: control => NULL()
      57             :    END TYPE arnoldi_env_type
      58             : 
      59             :    TYPE m_x_v_vectors_type
      60             :       TYPE(dbcsr_type)                          :: input_vec
      61             :       TYPE(dbcsr_type)                          :: result_vec
      62             :       TYPE(dbcsr_type)                          :: rep_col_vec
      63             :       TYPE(dbcsr_type)                          :: rep_row_vec
      64             :    END TYPE m_x_v_vectors_type
      65             : 
      66             :    PRIVATE
      67             : 
      68             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'arnoldi_types'
      69             : 
      70             :    PUBLIC :: arnoldi_env_type, m_x_v_vectors_type, get_data, get_sel_ind, &
      71             :              get_control, arnoldi_control_type, &
      72             :              arnoldi_data_type, get_evals, set_control, set_data
      73             : CONTAINS
      74             : 
      75             : ! **************************************************************************************************
      76             : !> \brief ...
      77             : !> \param arnoldi_env ...
      78             : !> \param control ...
      79             : ! **************************************************************************************************
      80      128837 :    SUBROUTINE set_control(arnoldi_env, control)
      81             :       TYPE(arnoldi_env_type), INTENT(INOUT)              :: arnoldi_env
      82             :       TYPE(arnoldi_control_type), INTENT(IN), POINTER    :: control
      83             : 
      84      128837 :       arnoldi_env%control => control
      85      128837 :    END SUBROUTINE set_control
      86             : 
      87             : ! **************************************************************************************************
      88             : !> \brief ...
      89             : !> \param arnoldi_env ...
      90             : !> \return ...
      91             : ! **************************************************************************************************
      92      382599 :    FUNCTION get_sel_ind(arnoldi_env) RESULT(selected_ind)
      93             :       TYPE(arnoldi_env_type), INTENT(IN)                 :: arnoldi_env
      94             :       INTEGER, DIMENSION(:), POINTER                     :: selected_ind
      95             : 
      96      382599 :       selected_ind => arnoldi_env%control%selected_ind
      97             : 
      98      382599 :    END FUNCTION get_sel_ind
      99             : 
     100             : ! **************************************************************************************************
     101             : !> \brief ...
     102             : !> \param arnoldi_env ...
     103             : !> \return ...
     104             : ! **************************************************************************************************
     105      789712 :    FUNCTION get_data(arnoldi_env) RESULT(ar_data)
     106             :       TYPE(arnoldi_env_type), INTENT(IN)                 :: arnoldi_env
     107             :       TYPE(arnoldi_data_type), POINTER                   :: ar_data
     108             : 
     109      789712 :       ar_data => arnoldi_env%data
     110             : 
     111      789712 :    END FUNCTION get_data
     112             : 
     113             : ! **************************************************************************************************
     114             : !> \brief ...
     115             : !> \param arnoldi_env ...
     116             : !> \param ar_data ...
     117             : ! **************************************************************************************************
     118      128837 :    SUBROUTINE set_data(arnoldi_env, ar_data)
     119             :       TYPE(arnoldi_env_type), INTENT(INOUT)              :: arnoldi_env
     120             :       TYPE(arnoldi_data_type), INTENT(IN), POINTER       :: ar_data
     121             : 
     122      128837 :       arnoldi_env%data => ar_data
     123             : 
     124      128837 :    END SUBROUTINE set_data
     125             : 
     126             : ! **************************************************************************************************
     127             : !> \brief ...
     128             : !> \param arnoldi_env ...
     129             : !> \return ...
     130             : ! **************************************************************************************************
     131     1679401 :    FUNCTION get_control(arnoldi_env) RESULT(control)
     132             :       TYPE(arnoldi_env_type), INTENT(INOUT)              :: arnoldi_env
     133             :       TYPE(arnoldi_control_type), POINTER                :: control
     134             : 
     135     1679401 :       control => arnoldi_env%control
     136             : 
     137     1679401 :    END FUNCTION get_control
     138             : 
     139             : ! **************************************************************************************************
     140             : !> \brief ...
     141             : !> \param arnoldi_env ...
     142             : !> \return ...
     143             : ! **************************************************************************************************
     144      249218 :    FUNCTION get_evals(arnoldi_env) RESULT(evals)
     145             :       TYPE(arnoldi_env_type), INTENT(IN)                 :: arnoldi_env
     146             :       COMPLEX(dp), DIMENSION(:), POINTER                 :: evals
     147             : 
     148      249218 :       evals => arnoldi_env%data%evals
     149             : 
     150      249218 :    END FUNCTION get_evals
     151             : 
     152           0 : END MODULE arnoldi_types