Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7            2 : PROGRAM realspace_grid_cube_unittest
       8            2 :    USE kinds,                           ONLY: dp
       9              :    USE realspace_grid_cube,             ONLY: cube_read_values,&
      10              :                                               cube_value_format,&
      11              :                                               cube_values_format
      12              : 
      13              :    IMPLICIT NONE
      14              : 
      15              :    CHARACTER(LEN=13)                                  :: value
      16              :    CHARACTER(LEN=92)                                  :: slice_values
      17              :    CHARACTER(LEN=79)                                  :: values
      18              :    REAL(KIND=dp), DIMENSION(6)                        :: buffer, reference
      19              :    REAL(KIND=dp), DIMENSION(7)                        :: slice_buffer, slice_reference
      20              : 
      21            2 :    WRITE (value, cube_value_format) 0.33004E-101_dp
      22            2 :    IF (INDEX(value, "E-101") <= 0) THEN
      23            0 :       ERROR STOP "Cube value format must preserve three-digit negative exponents."
      24              :    END IF
      25              : 
      26              :    reference = [0.0_dp, -0.91458E-35_dp, 0.33004E-101_dp, &
      27            2 :                 -0.32487E-103_dp, 1.0_dp, -1.0_dp]
      28            2 :    WRITE (values(1:78), cube_values_format) reference
      29            2 :    values(79:79) = NEW_LINE("C")
      30            2 :    IF (INDEX(values, "E-101") <= 0) THEN
      31            0 :       ERROR STOP "Cube line format must preserve E-101."
      32              :    END IF
      33            2 :    IF (INDEX(values, "E-103") <= 0) THEN
      34            0 :       ERROR STOP "Cube line format must preserve E-103."
      35              :    END IF
      36            2 :    CALL cube_read_values(values, buffer)
      37           14 :    IF (MAXVAL(ABS(buffer - reference)) > 1.0E-12_dp) THEN
      38            0 :       ERROR STOP "Cube reader must parse adjacent explicit-exponent values."
      39              :    END IF
      40              : 
      41           14 :    slice_reference(1:6) = reference
      42            2 :    slice_reference(7) = 0.27183E-123_dp
      43            2 :    WRITE (slice_values(1:78), cube_values_format) slice_reference(1:6)
      44            2 :    slice_values(79:79) = NEW_LINE("C")
      45            2 :    WRITE (slice_values(80:92), cube_value_format) slice_reference(7)
      46            2 :    CALL cube_read_values(slice_values, slice_buffer)
      47           16 :    IF (MAXVAL(ABS(slice_buffer - slice_reference)) > 1.0E-12_dp) THEN
      48            0 :       ERROR STOP "Cube reader must parse multi-line z-slices."
      49              :    END IF
      50              : 
      51            2 : END PROGRAM realspace_grid_cube_unittest