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cp_dbcsr_diag.F
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cp_dbcsr_diag.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Interface to (sca)lapack for the Cholesky based procedures
!> \author VW
!> \date 2009-11-09
!> \version 0.8
!>
!> <b>Modification history:</b>
!> - Created 2009-11-09
! **************************************************************************************************
MODULE cp_dbcsr_diag
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_cfm_diag, ONLY: cp_cfm_heevd
USE cp_cfm_types, ONLY: cp_cfm_create,&
cp_cfm_release,&
cp_cfm_type
USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
dbcsr_type
USE cp_dbcsr_operations, ONLY: copy_cfm_to_dbcsr,&
copy_dbcsr_to_cfm,&
copy_dbcsr_to_fm,&
copy_fm_to_dbcsr
USE cp_fm_diag, ONLY: choose_eigv_solver,&
cp_fm_power,&
cp_fm_syevx
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
#include "base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_dbcsr_diag'
! Public subroutines
PUBLIC :: cp_dbcsr_syevd, &
cp_dbcsr_syevx, &
cp_dbcsr_heevd, &
cp_dbcsr_power
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \param eigenvectors ...
!> \param eigenvalues ...
!> \param para_env ...
!> \param blacs_env ...
! **************************************************************************************************
SUBROUTINE cp_dbcsr_syevd(matrix, eigenvectors, eigenvalues, para_env, blacs_env)
! Computes all eigenvalues and vectors of a real symmetric matrix
! should be quite a bit faster than syevx for that case
! especially in parallel with thightly clustered evals
! needs more workspace in the worst case, but much better distributed
TYPE(dbcsr_type) :: matrix, eigenvectors
REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
CHARACTER(len=*), PARAMETER :: routineN = 'cp_dbcsr_syevd'
INTEGER :: handle, nfullrows_total
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: fm_eigenvectors, fm_matrix
CALL timeset(routineN, handle)
NULLIFY (fm_struct)
CALL dbcsr_get_info(matrix, nfullrows_total=nfullrows_total)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
ncol_global=nfullrows_total, para_env=para_env)
CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
CALL cp_fm_struct_release(fm_struct)
CALL copy_dbcsr_to_fm(matrix, fm_matrix)
CALL choose_eigv_solver(fm_matrix, fm_eigenvectors, eigenvalues)
CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
CALL cp_fm_release(fm_matrix)
CALL cp_fm_release(fm_eigenvectors)
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_syevd
! **************************************************************************************************
!> \brief compute eigenvalues and optionally eigenvectors of a real symmetric matrix using scalapack.
!> If eigenvectors are required this routine will replicate a full matrix on each CPU...
!> if more than a handful of vectors are needed, use cp_dbcsr_syevd instead
!> \param matrix ...
!> \param eigenvectors ...
!> \param eigenvalues ...
!> \param neig ...
!> \param work_syevx ...
!> \param para_env ...
!> \param blacs_env ...
!> \par matrix is supposed to be in upper triangular form, and overwritten by this routine
!> neig is the number of vectors needed (default all)
!> work_syevx evec calculation only, is the fraction of the working buffer allowed (1.0 use full buffer)
!> reducing this saves time, but might cause the routine to fail
! **************************************************************************************************
SUBROUTINE cp_dbcsr_syevx(matrix, eigenvectors, eigenvalues, neig, work_syevx, &
para_env, blacs_env)
! Diagonalise the symmetric n by n matrix using the LAPACK library.
TYPE(dbcsr_type), POINTER :: matrix
TYPE(dbcsr_type), OPTIONAL, POINTER :: eigenvectors
REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
INTEGER, INTENT(IN), OPTIONAL :: neig
REAL(KIND=dp), INTENT(IN), OPTIONAL :: work_syevx
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_syevx'
INTEGER :: handle, n, neig_local
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: fm_eigenvectors, fm_matrix
CALL timeset(routineN, handle)
! by default all
CALL dbcsr_get_info(matrix, nfullrows_total=n)
neig_local = n
IF (PRESENT(neig)) neig_local = neig
IF (neig_local == 0) RETURN
NULLIFY (fm_struct)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=n, &
ncol_global=n, para_env=para_env)
CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
CALL copy_dbcsr_to_fm(matrix, fm_matrix)
IF (PRESENT(eigenvectors)) THEN
CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
CALL cp_fm_syevx(fm_matrix, fm_eigenvectors, eigenvalues, neig, work_syevx)
CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
CALL cp_fm_release(fm_eigenvectors)
ELSE
CALL cp_fm_syevx(fm_matrix, eigenvalues=eigenvalues, neig=neig, work_syevx=work_syevx)
END IF
CALL cp_fm_struct_release(fm_struct)
CALL cp_fm_release(fm_matrix)
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_syevx
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \param eigenvectors ...
!> \param eigenvalues ...
!> \param para_env ...
!> \param blacs_env ...
! **************************************************************************************************
SUBROUTINE cp_dbcsr_heevd(matrix, eigenvectors, eigenvalues, para_env, blacs_env)
TYPE(dbcsr_type) :: matrix
TYPE(dbcsr_type), OPTIONAL, POINTER :: eigenvectors
REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
CHARACTER(len=*), PARAMETER :: routineN = 'cp_dbcsr_heevd'
INTEGER :: handle, nfullrows_total
TYPE(cp_cfm_type) :: fm_eigenvectors, fm_matrix
TYPE(cp_fm_struct_type), POINTER :: fm_struct
CALL timeset(routineN, handle)
NULLIFY (fm_struct)
CALL dbcsr_get_info(matrix, nfullrows_total=nfullrows_total)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
ncol_global=nfullrows_total, para_env=para_env)
CALL cp_cfm_create(fm_matrix, fm_struct, name="fm_matrix")
CALL cp_cfm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
CALL cp_fm_struct_release(fm_struct)
CALL copy_dbcsr_to_cfm(matrix, fm_matrix)
CALL cp_cfm_heevd(fm_matrix, fm_eigenvectors, eigenvalues)
CALL copy_cfm_to_dbcsr(fm_eigenvectors, eigenvectors)
CALL cp_cfm_release(fm_matrix)
CALL cp_cfm_release(fm_eigenvectors)
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_heevd
! **************************************************************************************************
!> \brief ...
!> \param matrix ...
!> \param exponent ...
!> \param threshold ...
!> \param n_dependent ...
!> \param para_env ...
!> \param blacs_env ...
!> \param verbose ...
!> \param eigenvectors ...
!> \param eigenvalues ...
! **************************************************************************************************
SUBROUTINE cp_dbcsr_power(matrix, exponent, threshold, n_dependent, para_env, blacs_env, verbose, eigenvectors, eigenvalues)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
REAL(dp), INTENT(IN) :: exponent, threshold
INTEGER, INTENT(OUT) :: n_dependent
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
LOGICAL, INTENT(IN), OPTIONAL :: verbose
TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: eigenvectors
REAL(KIND=dp), DIMENSION(2), INTENT(OUT), OPTIONAL :: eigenvalues
CHARACTER(len=*), PARAMETER :: routineN = 'cp_dbcsr_power'
INTEGER :: handle, nfullrows_total
REAL(KIND=dp), DIMENSION(2) :: eigenvalues_prv
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: fm_eigenvectors, fm_matrix
CALL timeset(routineN, handle)
NULLIFY (fm_struct)
CALL dbcsr_get_info(matrix, nfullrows_total=nfullrows_total)
CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nfullrows_total, &
ncol_global=nfullrows_total, para_env=para_env)
CALL cp_fm_create(fm_matrix, fm_struct, name="fm_matrix")
CALL cp_fm_create(fm_eigenvectors, fm_struct, name="fm_eigenvectors")
CALL cp_fm_struct_release(fm_struct)
CALL copy_dbcsr_to_fm(matrix, fm_matrix)
CALL cp_fm_power(fm_matrix, fm_eigenvectors, exponent, threshold, n_dependent, verbose, eigenvalues_prv)
CALL copy_fm_to_dbcsr(fm_matrix, matrix)
CALL cp_fm_release(fm_matrix)
IF (PRESENT(eigenvalues)) eigenvalues(:) = eigenvalues_prv
IF (PRESENT(eigenvectors)) CALL copy_fm_to_dbcsr(fm_eigenvectors, eigenvectors)
CALL cp_fm_release(fm_eigenvectors)
CALL timestop(handle)
END SUBROUTINE
END MODULE cp_dbcsr_diag