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 collection of types used in arnoldi
      10             : !> \par History
      11             : !>       2014.09 created [Florian Schiffmann]
      12             : !> \author Florian Schiffmann
      13             : ! **************************************************************************************************
      14             : 
      15             : MODULE arnoldi_types
      16             :    USE cp_dbcsr_api,                    ONLY: dbcsr_type
      17             :    USE kinds,                           ONLY: real_4,&
      18             :                                               real_8
      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(real_8)                            :: threshold = 0.0_real_8
      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_d_type
      45             :       REAL(kind=real_8), POINTER, DIMENSION(:)         :: f_vec => NULL() ! the local parts of the residual vector
      46             :       REAL(kind=real_8), POINTER, DIMENSION(:, :)      :: Hessenberg => NULL() ! the Hessenberg matrix
      47             :       REAL(kind=real_8), POINTER, DIMENSION(:, :)      :: local_history => NULL() ! the complete set of orthonormal vectors (local part)
      48             :       COMPLEX(real_8), POINTER, DIMENSION(:)           :: evals => NULL() ! the real part of the eigenvalues (if complex both)
      49             :       COMPLEX(real_8), POINTER, DIMENSION(:, :)        :: revec => NULL() ! the right eigenvectors
      50             :       REAL(kind=real_8)                                :: rho_scale = 0.0_real_8 ! scling factor for general eig arnoldi
      51             :       REAL(kind=real_8), POINTER, DIMENSION(:)         :: x_vec => NULL() ! eigenvector for genreal eig arnoldi
      52             :    END TYPE arnoldi_data_d_type
      53             : 
      54             :    TYPE arnoldi_data_s_type
      55             :       REAL(kind=real_4), POINTER, DIMENSION(:)         :: f_vec => NULL() ! the local parts of the residual vector
      56             :       REAL(kind=real_4), POINTER, DIMENSION(:, :)      :: Hessenberg => NULL() ! the Hessenberg matrix
      57             :       REAL(kind=real_4), POINTER, DIMENSION(:, :)      :: local_history => NULL() ! the complete set of orthonormal vectors (local part)
      58             :       COMPLEX(real_4), POINTER, DIMENSION(:)           :: evals => NULL() ! the real part of the eigenvalues (if complex both)
      59             :       COMPLEX(real_4), POINTER, DIMENSION(:, :)        :: revec => NULL() ! the right eigenvectors
      60             :       REAL(kind=real_4)                                :: rho_scale = 0.0_real_4 ! scling factor for general eig arnoldi
      61             :       REAL(kind=real_4), POINTER, DIMENSION(:)         :: x_vec => NULL() ! eigenvector for genreal eig arnoldi
      62             :    END TYPE arnoldi_data_s_type
      63             : 
      64             :    TYPE arnoldi_data_z_type
      65             :       COMPLEX(kind=real_8), POINTER, DIMENSION(:)      :: f_vec => NULL() ! the local parts of the residual vector
      66             :       COMPLEX(kind=real_8), POINTER, DIMENSION(:, :)   :: Hessenberg => NULL() ! the Hessenberg matrix
      67             :       COMPLEX(kind=real_8), POINTER, DIMENSION(:, :)   :: local_history => NULL() ! the complete set of orthonormal vectors (local part)
      68             :       COMPLEX(real_8), POINTER, DIMENSION(:)           :: evals => NULL() ! the real part of the eigenvalues (if complex both)
      69             :       COMPLEX(real_8), POINTER, DIMENSION(:, :)        :: revec => NULL() ! the right eigenvectors
      70             :       COMPLEX(kind=real_8)                             :: rho_scale = (0.0_real_8, 0.0_real_8) ! scling factor for general eig arnoldi
      71             :       COMPLEX(kind=real_8), POINTER, DIMENSION(:)      :: x_vec => NULL() ! eigenvector for genreal eig arnoldi
      72             :    END TYPE arnoldi_data_z_type
      73             : 
      74             :    TYPE arnoldi_data_c_type
      75             :       COMPLEX(kind=real_4), POINTER, DIMENSION(:)      :: f_vec => NULL() ! the local parts of the residual vector
      76             :       COMPLEX(kind=real_4), POINTER, DIMENSION(:, :)   :: Hessenberg => NULL() ! the Hessenberg matrix
      77             :       COMPLEX(kind=real_4), POINTER, DIMENSION(:, :)   :: local_history => NULL() ! the complete set of orthonormal vectors (local part)
      78             :       COMPLEX(real_4), POINTER, DIMENSION(:)           :: evals => NULL() ! the real part of the eigenvalues (if complex both)
      79             :       COMPLEX(real_4), POINTER, DIMENSION(:, :)        :: revec => NULL() ! the right eigenvectors
      80             :       COMPLEX(kind=real_4)                             :: rho_scale = (0.0_real_4, 0.0_real_4) ! scling factor for general eig arnoldi
      81             :       COMPLEX(kind=real_4), POINTER, DIMENSION(:)      :: x_vec => NULL() ! eigenvector for genreal eig arnoldi
      82             :    END TYPE arnoldi_data_c_type
      83             : 
      84             :    TYPE arnoldi_data_type
      85             :       TYPE(arnoldi_data_s_type), POINTER, PRIVATE              :: data_s => NULL()
      86             :       TYPE(arnoldi_data_d_type), POINTER, PRIVATE              :: data_d => NULL()
      87             :       TYPE(arnoldi_data_c_type), POINTER, PRIVATE              :: data_c => NULL()
      88             :       TYPE(arnoldi_data_z_type), POINTER, PRIVATE              :: data_z => NULL()
      89             :       TYPE(arnoldi_control_type), POINTER, PRIVATE             :: control => NULL()
      90             :    END TYPE arnoldi_data_type
      91             : 
      92             :    TYPE m_x_v_vectors_type
      93             :       TYPE(dbcsr_type)                          :: input_vec
      94             :       TYPE(dbcsr_type)                          :: result_vec
      95             :       TYPE(dbcsr_type)                          :: rep_col_vec
      96             :       TYPE(dbcsr_type)                          :: rep_row_vec
      97             :    END TYPE m_x_v_vectors_type
      98             : 
      99             :    PRIVATE
     100             : 
     101             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'arnoldi_types'
     102             : 
     103             :    PUBLIC :: arnoldi_data_type, m_x_v_vectors_type, get_data_d, get_data_s, get_sel_ind, &
     104             :              get_data_z, get_data_c, get_control, has_s_real, has_d_real, arnoldi_control_type, &
     105             :              has_s_cmplx, has_d_cmplx, arnoldi_data_d_type, arnoldi_data_s_type, arnoldi_data_z_type, arnoldi_data_c_type, &
     106             :              get_evals_d, get_evals_c, get_evals_z, get_evals_s, set_control, set_data_d, set_data_s, &
     107             :              set_data_z, set_data_c
     108             : CONTAINS
     109             : 
     110             : ! **************************************************************************************************
     111             : !> \brief ...
     112             : !> \param ar_data ...
     113             : !> \param control ...
     114             : ! **************************************************************************************************
     115      128911 :    SUBROUTINE set_control(ar_data, control)
     116             :       TYPE(arnoldi_data_type), INTENT(INOUT)             :: ar_data
     117             :       TYPE(arnoldi_control_type), INTENT(IN), POINTER    :: control
     118             : 
     119      128911 :       ar_data%control => control
     120      128911 :    END SUBROUTINE set_control
     121             : 
     122             : ! **************************************************************************************************
     123             : !> \brief ...
     124             : !> \param ar_data ...
     125             : !> \return ...
     126             : ! **************************************************************************************************
     127      382735 :    FUNCTION get_sel_ind(ar_data) RESULT(selected_ind)
     128             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     129             :       INTEGER, DIMENSION(:), POINTER                     :: selected_ind
     130             : 
     131      382735 :       selected_ind => ar_data%control%selected_ind
     132             : 
     133      382735 :    END FUNCTION get_sel_ind
     134             : 
     135             : ! **************************************************************************************************
     136             : !> \brief ...
     137             : !> \param ar_data ...
     138             : !> \return ...
     139             : ! **************************************************************************************************
     140      790536 :    FUNCTION get_data_d(ar_data) RESULT(data_d)
     141             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     142             :       TYPE(arnoldi_data_d_type), POINTER                 :: data_d
     143             : 
     144      790536 :       data_d => ar_data%data_d
     145             : 
     146      790536 :    END FUNCTION get_data_d
     147             : 
     148             : ! **************************************************************************************************
     149             : !> \brief ...
     150             : !> \param ar_data ...
     151             : !> \return ...
     152             : ! **************************************************************************************************
     153           0 :    FUNCTION get_data_s(ar_data) RESULT(data_s)
     154             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     155             :       TYPE(arnoldi_data_s_type), POINTER                 :: data_s
     156             : 
     157           0 :       data_s => ar_data%data_s
     158             : 
     159           0 :    END FUNCTION get_data_s
     160             : 
     161             : ! **************************************************************************************************
     162             : !> \brief ...
     163             : !> \param ar_data ...
     164             : !> \return ...
     165             : ! **************************************************************************************************
     166           0 :    FUNCTION get_data_z(ar_data) RESULT(data_z)
     167             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     168             :       TYPE(arnoldi_data_z_type), POINTER                 :: data_z
     169             : 
     170           0 :       data_z => ar_data%data_z
     171             : 
     172           0 :    END FUNCTION get_data_z
     173             : 
     174             : ! **************************************************************************************************
     175             : !> \brief ...
     176             : !> \param ar_data ...
     177             : !> \return ...
     178             : ! **************************************************************************************************
     179           0 :    FUNCTION get_data_c(ar_data) RESULT(data_c)
     180             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     181             :       TYPE(arnoldi_data_c_type), POINTER                 :: data_c
     182             : 
     183           0 :       data_c => ar_data%data_c
     184             : 
     185           0 :    END FUNCTION get_data_c
     186             : 
     187             : ! **************************************************************************************************
     188             : !> \brief ...
     189             : !> \param ar_data ...
     190             : !> \param data_d ...
     191             : ! **************************************************************************************************
     192      128911 :    SUBROUTINE set_data_d(ar_data, data_d)
     193             :       TYPE(arnoldi_data_type), INTENT(INOUT)             :: ar_data
     194             :       TYPE(arnoldi_data_d_type), INTENT(IN), POINTER     :: data_d
     195             : 
     196      128911 :       ar_data%data_d => data_d
     197             : 
     198      128911 :    END SUBROUTINE set_data_d
     199             : 
     200             : ! **************************************************************************************************
     201             : !> \brief ...
     202             : !> \param ar_data ...
     203             : !> \param data_s ...
     204             : ! **************************************************************************************************
     205           0 :    SUBROUTINE set_data_s(ar_data, data_s)
     206             :       TYPE(arnoldi_data_type), INTENT(INOUT)             :: ar_data
     207             :       TYPE(arnoldi_data_s_type), INTENT(IN), POINTER     :: data_s
     208             : 
     209           0 :       ar_data%data_s => data_s
     210             : 
     211           0 :    END SUBROUTINE set_data_s
     212             : 
     213             : ! **************************************************************************************************
     214             : !> \brief ...
     215             : !> \param ar_data ...
     216             : !> \param data_c ...
     217             : ! **************************************************************************************************
     218           0 :    SUBROUTINE set_data_c(ar_data, data_c)
     219             :       TYPE(arnoldi_data_type), INTENT(INOUT)             :: ar_data
     220             :       TYPE(arnoldi_data_c_type), INTENT(IN), POINTER     :: data_c
     221             : 
     222           0 :       ar_data%data_c => data_c
     223             : 
     224           0 :    END SUBROUTINE set_data_c
     225             : 
     226             : ! **************************************************************************************************
     227             : !> \brief ...
     228             : !> \param ar_data ...
     229             : !> \param data_z ...
     230             : ! **************************************************************************************************
     231           0 :    SUBROUTINE set_data_z(ar_data, data_z)
     232             :       TYPE(arnoldi_data_type), INTENT(INOUT)             :: ar_data
     233             :       TYPE(arnoldi_data_z_type), INTENT(IN), POINTER     :: data_z
     234             : 
     235           0 :       ar_data%data_z => data_z
     236             : 
     237           0 :    END SUBROUTINE set_data_z
     238             : 
     239             : ! **************************************************************************************************
     240             : !> \brief ...
     241             : !> \param ar_data ...
     242             : !> \return ...
     243             : ! **************************************************************************************************
     244     1685355 :    FUNCTION get_control(ar_data) RESULT(control)
     245             :       TYPE(arnoldi_data_type), INTENT(INOUT)             :: ar_data
     246             :       TYPE(arnoldi_control_type), POINTER                :: control
     247             : 
     248     1685355 :       control => ar_data%control
     249             : 
     250     1685355 :    END FUNCTION get_control
     251             : 
     252             : ! **************************************************************************************************
     253             : !> \brief ...
     254             : !> \param ar_data ...
     255             : !> \return ...
     256             : ! **************************************************************************************************
     257     1039816 :    FUNCTION has_d_real(ar_data) RESULT(is_present)
     258             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     259             :       LOGICAL                                            :: is_present
     260             : 
     261     1039816 :       is_present = ASSOCIATED(ar_data%data_d)
     262             : 
     263     1039816 :    END FUNCTION has_d_real
     264             : 
     265             : ! **************************************************************************************************
     266             : !> \brief ...
     267             : !> \param ar_data ...
     268             : !> \return ...
     269             : ! **************************************************************************************************
     270           0 :    ELEMENTAL FUNCTION has_s_real(ar_data) RESULT(is_present)
     271             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     272             :       LOGICAL                                            :: is_present
     273             : 
     274           0 :       is_present = ASSOCIATED(ar_data%data_s)
     275             : 
     276           0 :    END FUNCTION has_s_real
     277             : 
     278             : ! **************************************************************************************************
     279             : !> \brief ...
     280             : !> \param ar_data ...
     281             : !> \return ...
     282             : ! **************************************************************************************************
     283      790536 :    ELEMENTAL FUNCTION has_d_cmplx(ar_data) RESULT(is_present)
     284             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     285             :       LOGICAL                                            :: is_present
     286             : 
     287      790536 :       is_present = ASSOCIATED(ar_data%data_z)
     288             : 
     289      790536 :    END FUNCTION has_d_cmplx
     290             : 
     291             : ! **************************************************************************************************
     292             : !> \brief ...
     293             : !> \param ar_data ...
     294             : !> \return ...
     295             : ! **************************************************************************************************
     296           0 :    ELEMENTAL FUNCTION has_s_cmplx(ar_data) RESULT(is_present)
     297             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     298             :       LOGICAL                                            :: is_present
     299             : 
     300           0 :       is_present = ASSOCIATED(ar_data%data_c)
     301             : 
     302           0 :    END FUNCTION has_s_cmplx
     303             : 
     304             : ! **************************************************************************************************
     305             : !> \brief ...
     306             : !> \param ar_data ...
     307             : !> \return ...
     308             : ! **************************************************************************************************
     309      249280 :    FUNCTION get_evals_d(ar_data) RESULT(evals)
     310             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     311             :       COMPLEX(real_8), DIMENSION(:), POINTER             :: evals
     312             : 
     313      249280 :       evals => ar_data%data_d%evals
     314             : 
     315      249280 :    END FUNCTION get_evals_d
     316             : 
     317             : ! **************************************************************************************************
     318             : !> \brief ...
     319             : !> \param ar_data ...
     320             : !> \return ...
     321             : ! **************************************************************************************************
     322           0 :    FUNCTION get_evals_s(ar_data) RESULT(evals)
     323             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     324             :       COMPLEX(real_4), DIMENSION(:), POINTER             :: evals
     325             : 
     326           0 :       evals => ar_data%data_s%evals
     327             : 
     328           0 :    END FUNCTION get_evals_s
     329             : 
     330             : ! **************************************************************************************************
     331             : !> \brief ...
     332             : !> \param ar_data ...
     333             : !> \return ...
     334             : ! **************************************************************************************************
     335           0 :    FUNCTION get_evals_z(ar_data) RESULT(evals)
     336             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     337             :       COMPLEX(real_8), DIMENSION(:), POINTER             :: evals
     338             : 
     339           0 :       evals => ar_data%data_z%evals
     340             : 
     341           0 :    END FUNCTION get_evals_z
     342             : 
     343             : ! **************************************************************************************************
     344             : !> \brief ...
     345             : !> \param ar_data ...
     346             : !> \return ...
     347             : ! **************************************************************************************************
     348           0 :    FUNCTION get_evals_c(ar_data) RESULT(evals)
     349             :       TYPE(arnoldi_data_type), INTENT(IN)                :: ar_data
     350             :       COMPLEX(real_4), DIMENSION(:), POINTER             :: evals
     351             : 
     352           0 :       evals => ar_data%data_c%evals
     353             : 
     354           0 :    END FUNCTION get_evals_c
     355             : 
     356           0 : END MODULE arnoldi_types