compute a norm of a dbcsr matrix
Type | Intent | Optional | Attributes | Name | ||
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type(dbcsr_type), | intent(in) | :: | matrix |
the matrix |
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logical, | intent(in), | optional | :: | local |
FUNCTION dbcsr_frobenius_norm(matrix, local) RESULT(norm) !! compute a norm of a dbcsr matrix TYPE(dbcsr_type), INTENT(IN) :: matrix !! the matrix LOGICAL, INTENT(in), OPTIONAL :: local REAL(KIND=real_8) :: norm CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_frobenius_norm' COMPLEX(KIND=real_4), DIMENSION(:, :), POINTER :: data_c COMPLEX(KIND=real_8), DIMENSION(:, :), POINTER :: data_z INTEGER :: blk, col, handle, row LOGICAL :: any_sym, my_local, tr REAL(KIND=real_4), DIMENSION(:, :), POINTER :: data_r REAL(KIND=real_8), DIMENSION(:, :), POINTER :: data_d REAL(real_8) :: fac TYPE(dbcsr_iterator) :: iter ! --------------------------------------------------------------------------- CALL timeset(routineN, handle) my_local = .FALSE. IF (PRESENT(local)) my_local = local any_sym = dbcsr_get_matrix_type(matrix) .EQ. dbcsr_type_symmetric .OR. & dbcsr_get_matrix_type(matrix) .EQ. dbcsr_type_antisymmetric norm = 0.0_dp CALL dbcsr_iterator_start(iter, matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) SELECT CASE (dbcsr_get_data_type(matrix)) CASE (dbcsr_type_real_4) CALL dbcsr_iterator_next_block(iter, row, col, data_r, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) fac = 2.0_dp norm = norm + fac*SUM(data_r**2) CASE (dbcsr_type_real_8) CALL dbcsr_iterator_next_block(iter, row, col, data_d, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) fac = 2.0_dp norm = norm + fac*SUM(data_d**2) CASE (dbcsr_type_complex_4) CALL dbcsr_iterator_next_block(iter, row, col, data_c, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) & DBCSR_ABORT("Only nonsymmetric matrix so far") norm = norm + fac*REAL(SUM(CONJG(data_c)*data_c), KIND=real_8) CASE (dbcsr_type_complex_8) CALL dbcsr_iterator_next_block(iter, row, col, data_z, tr, blk) fac = 1.0_dp IF (any_sym .AND. row .NE. col) & DBCSR_ABORT("Only nonsymmetric matrix so far") norm = norm + fac*REAL(SUM(CONJG(data_z)*data_z), KIND=real_8) CASE DEFAULT DBCSR_ABORT("Wrong data type") END SELECT END DO CALL dbcsr_iterator_stop(iter) IF (.NOT. my_local) CALL mp_sum(norm, dbcsr_mp_group(dbcsr_distribution_mp(matrix%dist))) norm = SQRT(norm) CALL timestop(handle) END FUNCTION dbcsr_frobenius_norm