mirror of https://github.com/phonopy/phono3py.git
Strengthen fortran wrapper test of gridsys_get_bz_triplets_at_q
This commit is contained in:
Atsushi Togo
parent
22725ee0fe
commit
9b96dcdcea
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@ -2,6 +2,7 @@ set(NAME gridsysf)
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add_executable(test_${NAME} test_${NAME}.f90)
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target_link_libraries(test_${NAME} PRIVATE gridsysf)
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# cmake-lint: disable=C0307
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set_target_properties(test_${NAME} PROPERTIES Fortran_MODULE_DIRECTORY
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${LIB_MOD_DIR})
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@ -23,15 +23,14 @@ program test_gridsysf
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6, -1, 2, -5, -1, -2, -15, 3, -5, &
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11, 0, 4, 0, -1, 0, -30, 0, -11, &
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11, 1, 4, 5, 0, 2, -30, -3, -11, &
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6, 1, 2, 5, 1, 2, -15, -3, -5,&
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6, -1, 2, 5, 0, 2, -15, 3, -5,&
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1, -1, 0, 0, -1, 0, 0, 3, 1,&
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1, 0, 0, -5, -1, -2, 0, 0, 1,&
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6, 1, 2, -5, 0, -2, -15, -3, -5,&
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11, 1, 4, 0, 1, 0, -30, -3, -11,&
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6, 1, 2, 5, 1, 2, -15, -3, -5, &
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6, -1, 2, 5, 0, 2, -15, 3, -5, &
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1, -1, 0, 0, -1, 0, 0, 3, 1, &
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1, 0, 0, -5, -1, -2, 0, 0, 1, &
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6, 1, 2, -5, 0, -2, -15, -3, -5, &
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11, 1, 4, 0, 1, 0, -30, -3, -11, &
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11, 0, 4, 5, 1, 2, -30, 0, -11], [3, 3, 12])
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write (*, '("[test_gridsys_get_bz_grid_addresses_wurtzite]")')
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call test_gridsys_get_bz_grid_addresses_wurtzite()
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write (*, '("[test_gridsys_get_triplets_at_q_wurtzite]")')
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@ -179,12 +178,70 @@ contains
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integer(c_long) :: map_triplets(75), map_q(75)
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real(c_double) :: rec_lattice(3, 3)
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integer(c_long) :: grid_point, is_time_reversal, num_rot, num_gp, swappable
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integer :: i, j, k, ll, num_triplets_1, num_triplets_2, bz_size
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integer :: i, j, k, num_triplets_1, num_triplets_2, bz_size
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integer(c_long) :: triplets(3, 75)
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integer(c_long) :: bz_grid_addresses(3, 108)
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integer(c_long) :: bz_map(75)
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integer(c_long) :: bzg2grg(108)
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integer :: ref_num_triplets(4)
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integer(c_long) :: ref_triplets(3, 45, 4)
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integer(c_long) :: ref_ir_weights(45, 4)
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integer :: shape_of_array(2)
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ref_num_triplets(:) = [18, 24, 30, 45]
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ref_triplets(:, :, :) = &
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reshape([ &
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1, 0, 4, 1, 1, 3, 1, 2, 2, 1, 5, 91, 1, 7, 90, &
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1, 10, 87, 1, 12, 85, 1, 13, 84, 1, 14, 83, 1, 18, 79, &
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1, 19, 77, 1, 23, 74, 1, 31, 66, 1, 32, 65, 1, 33, 64, &
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1, 36, 60, 1, 38, 59, 1, 41, 56, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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1, 0, 4, 1, 1, 3, 1, 2, 2, 1, 5, 91, 1, 7, 90, &
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1, 8, 88, 1, 10, 87, 1, 11, 86, 1, 12, 85, 1, 13, 84, &
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1, 14, 83, 1, 15, 81, 1, 17, 80, 1, 18, 79, 1, 19, 77, &
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1, 23, 74, 1, 31, 66, 1, 32, 65, 1, 33, 64, 1, 34, 63, &
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1, 35, 62, 1, 36, 60, 1, 38, 59, 1, 41, 56, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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1, 0, 4, 1, 1, 3, 1, 2, 2, 1, 3, 1, 1, 4, 0, &
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1, 5, 91, 1, 7, 90, 1, 8, 88, 1, 10, 87, 1, 11, 86, &
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1, 12, 85, 1, 13, 84, 1, 14, 83, 1, 15, 81, 1, 17, 80, &
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1, 18, 79, 1, 19, 77, 1, 21, 76, 1, 22, 75, 1, 23, 74, &
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1, 31, 66, 1, 32, 65, 1, 33, 64, 1, 34, 63, 1, 35, 62, &
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1, 36, 60, 1, 38, 59, 1, 39, 57, 1, 41, 56, 1, 42, 55, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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1, 0, 4, 1, 1, 3, 1, 2, 2, 1, 3, 1, 1, 4, 0, &
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1, 5, 91, 1, 7, 90, 1, 8, 88, 1, 10, 87, 1, 11, 86, &
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1, 12, 85, 1, 13, 84, 1, 14, 83, 1, 15, 81, 1, 17, 80, &
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1, 18, 79, 1, 19, 77, 1, 21, 76, 1, 22, 75, 1, 23, 74, &
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1, 31, 66, 1, 32, 65, 1, 33, 64, 1, 34, 63, 1, 35, 62, &
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1, 36, 60, 1, 38, 59, 1, 39, 57, 1, 41, 56, 1, 42, 55, &
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1, 43, 54, 1, 44, 53, 1, 45, 52, 1, 46, 50, 1, 48, 49, &
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1, 62, 35, 1, 63, 34, 1, 64, 33, 1, 65, 32, 1, 66, 31, &
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1, 67, 29, 1, 69, 28, 1, 70, 26, 1, 72, 25, 1, 73, 24], &
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[3, 45, 4])
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ref_ir_weights(:, :) = &
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reshape([ &
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2, 2, 1, 8, 4, 8, 4, 8, 8, 4, 4, 2, 4, 4, 2, 4, 2, 4, 0, 0, 0, 0, 0, &
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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2, 2, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 4, 2, &
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4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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1, 1, 1, 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2, &
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2, 2, 2, 2, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
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1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, &
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1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2], &
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[45, 4])
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grid_point = 1
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num_rot = 12
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num_gp = 75
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@ -192,25 +249,31 @@ contains
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PS(:) = [0, 0, 0]
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Q(:, :) = reshape([-1, 0, -6, 0, -1, 0, -1, 0, -5], [3, 3])
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rec_lattice(:, :) = reshape([0.3214400514304082, 0.0, 0.0, &
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0.1855835002216734, 0.3711670004433468, 0.0, &
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0.0, 0.0, 0.20088388911209323], [3, 3])
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0.1855835002216734, 0.3711670004433468, 0.0, &
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0.0, 0.0, 0.20088388911209323], [3, 3])
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bz_size = gridsys_get_bz_grid_addresses( &
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bz_grid_addresses, bz_map, bzg2grg, &
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D_diag, Q, PS, rec_lattice, int(2, c_long))
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bz_grid_addresses, bz_map, bzg2grg, &
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D_diag, Q, PS, rec_lattice, int(2, c_long))
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call assert_int(bz_size, 93)
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i = 1
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do j = 0, 1
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swappable = 1 - j
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do k = 0, 1
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is_time_reversal = 1 - k
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num_triplets_1 = gridsys_get_triplets_at_q( &
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map_triplets, map_q, grid_point, D_diag, &
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is_time_reversal, num_rot, &
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wurtzite_tilde_rec_rotations_without_time_reversal, swappable)
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map_triplets, map_q, grid_point, D_diag, &
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is_time_reversal, num_rot, &
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wurtzite_tilde_rec_rotations_without_time_reversal, swappable)
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num_triplets_2 = gridsys_get_bz_triplets_at_q( &
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triplets, grid_point, bz_grid_addresses, bz_map, &
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map_triplets, num_gp, D_diag, Q, int(2, c_long))
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triplets, grid_point, bz_grid_addresses, bz_map, &
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map_triplets, num_gp, D_diag, Q, int(2, c_long))
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call assert_int(num_triplets_1, num_triplets_2)
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call assert_int(num_triplets_1, ref_num_triplets(i))
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shape_of_array(:) = [3, num_triplets_2]
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call assert_2D_array_c_long( &
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triplets, ref_triplets(:, :, i), shape_of_array)
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i = i + 1
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end do
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end do
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