From e8cb099ae2bf4db3019e2a3bc581b7bc62b3968e Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Mon, 30 Jan 2023 22:03:40 +0900 Subject: [PATCH] Update fortran test_get_bz_grid_addresses --- .gitignore | 3 + ctest/fortran/gridsysf/test_gridsysf.f90 | 105 +++++++++++++++++++---- 2 files changed, 90 insertions(+), 18 deletions(-) diff --git a/.gitignore b/.gitignore index 66a59d20..4e9a59c6 100644 --- a/.gitignore +++ b/.gitignore @@ -41,3 +41,6 @@ nosetests.xml .buildinfo .doctrees _build + +# ctest +Testing diff --git a/ctest/fortran/gridsysf/test_gridsysf.f90 b/ctest/fortran/gridsysf/test_gridsysf.f90 index a5c251d2..e2dc3a3c 100644 --- a/ctest/fortran/gridsysf/test_gridsysf.f90 +++ b/ctest/fortran/gridsysf/test_gridsysf.f90 @@ -1,27 +1,96 @@ program test_gridsysf - use, intrinsic :: iso_c_binding - use gridsysf, only : gridsys_get_bz_grid_addresses - implicit none + use, intrinsic :: iso_c_binding + use gridsysf, only: gridsys_get_bz_grid_addresses + implicit none - call test_gridsys_get_bz_grid_addresses() + write (*, '("[test_gridsys_get_bz_grid_addresses]")') + call test_gridsys_get_bz_grid_addresses() contains - subroutine test_gridsys_get_bz_grid_addresses() bind(C) - integer(c_long) :: bz_size - integer(c_long) :: PS(3), D_diag(3), Q(3, 3), bz_grid_addresses(144, 3) - integer(c_long) :: bz_map(76), bzg2grg(144) - real(c_double) :: rec_lattice(3, 3) + subroutine test_gridsys_get_bz_grid_addresses() bind(C) + integer(c_long) :: bz_size + integer(c_long) :: PS(3), D_diag(3), Q(3, 3), bz_grid_addresses(3, 144) + integer(c_long) :: bz_map(76), bzg2grg(144) + real(c_double) :: rec_lattice(3, 3) + integer :: i, j - PS(:) = [0, 0, 0] - D_diag(:) = [5, 5, 3] - Q(:, :) = reshape([1, 0, 0, 0, 1, 0, 0, 0, 1], [3, 3]) - rec_lattice(:, :) = reshape([0.3214400514304082, 0.0, 0.0, & - 0.1855835002216734, 0.3711670004433468, 0.0, & - 0.0, 0.0, 0.20088388911209323], [3, 3]) + integer :: ref_bz_addresses(3, 93) + integer :: ref_bz_map(76) + integer :: ref_bzg2grg(93) - bz_size = gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg, & - D_diag, Q, PS, rec_lattice, int(2, c_long)) + ref_bz_addresses(:, :) = reshape([ & + 0, 0, 0, 1, 0, 0, 2, 0, 0, -2, 0, 0, -1, 0, 0, & + 0, 1, 0, 1, 1, 0, 2, 1, 0, -3, 1, 0, -2, 1, 0, & + -1, 1, 0, 0, 2, 0, 1, 2, 0, 1, -3, 0, 2, -3, 0, & + -3, 2, 0, -2, 2, 0, -1, 2, 0, 0, -2, 0, 1, -2, 0, & + 2, -2, 0, -2, 3, 0, 3, -2, 0, -1, -2, 0, -1, 3, 0, & + 0, -1, 0, 1, -1, 0, 2, -1, 0, -2, -1, 0, 3, -1, 0, & + -1, -1, 0, 0, 0, 1, 1, 0, 1, 2, 0, 1, -2, 0, 1, & + -1, 0, 1, 0, 1, 1, 1, 1, 1, 2, 1, 1, -3, 1, 1, & + -2, 1, 1, -1, 1, 1, 0, 2, 1, 1, 2, 1, 1, -3, 1, & + 2, -3, 1, -3, 2, 1, -2, 2, 1, -1, 2, 1, 0, -2, 1, & + 1, -2, 1, 2, -2, 1, -2, 3, 1, 3, -2, 1, -1, -2, 1, & + -1, 3, 1, 0, -1, 1, 1, -1, 1, 2, -1, 1, -2, -1, 1, & + 3, -1, 1, -1, -1, 1, 0, 0, -1, 1, 0, -1, 2, 0, -1, & + -2, 0, -1, -1, 0, -1, 0, 1, -1, 1, 1, -1, 2, 1, -1, & + -3, 1, -1, -2, 1, -1, -1, 1, -1, 0, 2, -1, 1, 2, -1, & + 1, -3, -1, 2, -3, -1, -3, 2, -1, -2, 2, -1, -1, 2, -1, & + 0, -2, -1, 1, -2, -1, 2, -2, -1, -2, 3, -1, 3, -2, -1, & + -1, -2, -1, -1, 3, -1, 0, -1, -1, 1, -1, -1, 2, -1, -1, & + -2, -1, -1, 3, -1, -1, -1, -1, -1], [3, 93]) + ref_bz_map(:) = [0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 14, 16, & + 17, 18, 19, 20, 21, 23, 25, 26, 27, 28, 30, 31, 32, 33, & + 34, 35, 36, 37, 38, 40, 41, 42, 43, 45, 47, 48, 49, 50, & + 51, 52, 54, 56, 57, 58, 59, 61, 62, 63, 64, 65, 66, 67, & + 68, 69, 71, 72, 73, 74, 76, 78, 79, 80, 81, 82, 83, 85, 87, 88, 89, 90, 92, 93] + ref_bzg2grg(:) = [ & + 0, 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, & + 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, & + 26, 27, 28, 29, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 37, 38, & + 39, 40, 41, 42, 43, 43, 44, 44, 45, 46, 47, 48, 48, 49, 50, 51, & + 52, 53, 54, 55, 56, 57, 57, 58, 59, 60, 61, 61, 62, 62, 63, 64, & + 65, 66, 67, 68, 68, 69, 69, 70, 71, 72, 73, 73, 74] - if (.false.) error stop + PS(:) = [0, 0, 0] + D_diag(:) = [5, 5, 3] + Q(:, :) = reshape([1, 0, 0, 0, 1, 0, 0, 0, 1], [3, 3]) + rec_lattice(:, :) = reshape([0.3214400514304082, 0.0, 0.0, & + 0.1855835002216734, 0.3711670004433468, 0.0, & + 0.0, 0.0, 0.20088388911209323], [3, 3]) + + bz_size = gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg, & + D_diag, Q, PS, rec_lattice, int(2, c_long)) + + ! check bz_grid_addresses + write (*, '("check bz_grid_addresses")', advance='no') + do i = 1, 93 + do j = 1, 3 + if (bz_grid_addresses(j, i) /= ref_bz_addresses(j, i)) then + print '("(", i0, ",", i0, "):", i0, " ", i0)', i, j, bz_grid_addresses(j, i), ref_bz_addresses(j, i) + error stop + end if + end do + end do + write (*, '(" OK")') + + ! check bz_map + write (*, '("check bz_map")', advance='no') + do i = 1, 76 + if (bz_map(i) /= ref_bz_map(i)) then + print '(i0, ":", i0, " ", i0)', i, bz_map(i), ref_bz_map(i) + error stop + end if + end do + write (*, '(" OK")') + + ! check bz_map + write (*, '("check bzg2grg")', advance='no') + do i = 1, 93 + if (bzg2grg(i) /= ref_bzg2grg(i)) then + print '(i0, ":", i0, " ", i0)', i, bzg2grg(i), ref_bzg2grg(i) + error stop + end if + end do + write (*, '(" OK")') end subroutine test_gridsys_get_bz_grid_addresses end program test_gridsysf