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Update of fortran wrapper

This commit is contained in:
Atsushi Togo 2023-01-31 19:11:39 +09:00
parent e8cb099ae2
commit c52857468b
6 changed files with 335 additions and 230 deletions
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2
c/gridsys.c
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@ -192,7 +192,7 @@ long gridsys_get_triplets_at_q(long *map_triplets, long *map_q,
rec_rotations, swappable);
}
long gridsys_get_BZ_triplets_at_q(long (*triplets)[3], const long grid_point,
long gridsys_get_bz_triplets_at_q(long (*triplets)[3], const long grid_point,
const long (*bz_grid_addresses)[3],
const long *bz_map, const long *map_triplets,
const long num_map_triplets,

2
c/gridsys.h
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@ -274,7 +274,7 @@ long gridsys_get_triplets_at_q(long *map_triplets, long *map_q,
* dense, recommended) of bz_map
* @return long
*/
long gridsys_get_BZ_triplets_at_q(long (*triplets)[3], const long grid_point,
long gridsys_get_bz_triplets_at_q(long (*triplets)[3], const long grid_point,
const long (*bz_grid_addresses)[3],
const long *bz_map, const long *map_triplets,
const long num_map_triplets,

4
ctest/CMakeLists.txt
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@ -20,8 +20,8 @@ if(NOT GTest_FOUND)
# cmake-lint: disable=C0301
FetchContent_Declare(
googletest
URL https://github.com/google/googletest/archive/refs/tags/release-1.12.1.tar.gz
URL_HASH MD5=e82199374acdfda3f425331028eb4e2a)
GIT_REPOSITORY https://github.com/google/googletest.git
GIT_TAG 4fb7039fda3f6588c7ca9664176f8c9e0a023b4a)
FetchContent_MakeAvailable(googletest)
endif()

162
ctest/fortran/gridsysf/test_gridsysf.f90
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@ -1,10 +1,24 @@
program test_gridsysf
use, intrinsic :: iso_c_binding
use gridsysf, only: gridsys_get_bz_grid_addresses
use gridsysf, only: &
gridsys_get_bz_grid_addresses, &
gridsys_get_triplets_at_q
implicit none
integer(c_long) :: wurtzite_rec_rotations_without_time_reversal(3, 3, 12)
wurtzite_rec_rotations_without_time_reversal(:, :, :) = &
reshape([1, 0, 0, 0, 1, 0, 0, 0, 1, 1, 1, 0, -1, 0, 0, 0, 0, 1, &
0, 1, 0, -1, -1, 0, 0, 0, 1, -1, 0, 0, 0, -1, 0, 0, 0, 1, &
-1, -1, 0, 1, 0, 0, 0, 0, 1, 0, -1, 0, 1, 1, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, 1, 1, 0, 0, -1, 0, 0, 0, 1, &
1, 0, 0, -1, -1, 0, 0, 0, 1, 0, -1, 0, -1, 0, 0, 0, 0, 1, &
-1, -1, 0, 0, 1, 0, 0, 0, 1, -1, 0, 0, 1, 1, 0, 0, 0, 1], [3, 3, 12])
write (*, '("[test_gridsys_get_bz_grid_addresses]")')
call test_gridsys_get_bz_grid_addresses()
write (*, '("[test_gridsys_get_triplets_at_q]")')
call test_gridsys_get_triplets_at_q()
contains
subroutine test_gridsys_get_bz_grid_addresses() bind(C)
@ -14,12 +28,12 @@ contains
real(c_double) :: rec_lattice(3, 3)
integer :: i, j
integer :: ref_bz_addresses(3, 93)
integer :: ref_bz_map(76)
integer :: ref_bzg2grg(93)
integer(c_long) :: ref_bz_grid_addresses(3, 93)
integer(c_long) :: ref_bz_map(76)
integer(c_long) :: ref_bzg2grg(93)
ref_bz_addresses(:, :) = reshape([ &
0, 0, 0, 1, 0, 0, 2, 0, 0, -2, 0, 0, -1, 0, 0, &
ref_bz_grid_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, &
@ -42,7 +56,8 @@ contains
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]
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, &
@ -61,36 +76,123 @@ contains
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
call assert_2D_array_c_long(bz_grid_addresses, ref_bz_grid_addresses, &
shape(ref_bz_grid_addresses))
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
call assert_1D_array_c_long(bz_map, ref_bz_map, 76)
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
call assert_1D_array_c_long(bzg2grg, ref_bzg2grg, 93)
write (*, '(" OK")')
end subroutine test_gridsys_get_bz_grid_addresses
subroutine test_gridsys_get_triplets_at_q() bind(C)
integer(c_long) :: D_diag(3)
integer(c_long) :: map_triplets(36), map_q(36)
integer(c_long) :: rec_rotations(3, 3, 12)
integer(c_long) :: grid_point, is_time_reversal, num_rot, swappable
integer :: i, j, k, n_ir_triplets
integer :: ref_num_triplets(4)
integer(c_long) :: ref_map_triplets(36, 4), ref_map_q(36, 4)
grid_point = 1
D_diag(:) = [3, 3, 4]
num_rot = 12
ref_num_triplets(:) = [12, 18, 14, 24]
ref_map_triplets(:, :) = &
reshape([ &
0, 1, 0, 3, 3, 5, 5, 3, 3, 9, 10, 9, 12, 12, 14, 14, 12, 12, &
18, 19, 18, 21, 21, 23, 23, 21, 21, 9, 10, 9, 12, 12, 14, 14, 12, 12, &
0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, 12, 13, 14, 14, 12, 13, &
18, 19, 20, 21, 22, 23, 23, 21, 22, 9, 10, 11, 12, 13, 14, 14, 12, 13, &
0, 1, 0, 3, 3, 5, 5, 3, 3, 9, 10, 11, &
12, 13, 14, 14, 12, 13, 18, 19, 18, 21, 21, 23, &
23, 21, 21, 11, 10, 9, 13, 12, 14, 14, 13, 12, &
0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, &
12, 13, 14, 14, 12, 13, 18, 19, 20, 21, 22, 23, &
23, 21, 22, 27, 28, 29, 30, 31, 32, 32, 30, 31 &
], [36, 4])
ref_map_q(:, :) = &
reshape([ &
0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, 12, 13, 14, 14, 12, 13, &
18, 19, 20, 21, 22, 23, 23, 21, 22, 9, 10, 11, 12, 13, 14, 14, 12, 13, &
0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, 12, 13, 14, 14, 12, 13, &
18, 19, 20, 21, 22, 23, 23, 21, 22, 9, 10, 11, 12, 13, 14, 14, 12, 13, &
0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, &
12, 13, 14, 14, 12, 13, 18, 19, 20, 21, 22, 23, &
23, 21, 22, 27, 28, 29, 30, 31, 32, 32, 30, 31, &
0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, &
12, 13, 14, 14, 12, 13, 18, 19, 20, 21, 22, 23, &
23, 21, 22, 27, 28, 29, 30, 31, 32, 32, 30, 31], &
[36, 4])
k = 1
do i = 0, 1
do j = 0, 1
is_time_reversal = 1 - i
swappable = 1 - j
n_ir_triplets = gridsys_get_triplets_at_q( &
map_triplets, map_q, grid_point, &
D_diag, is_time_reversal, num_rot, &
wurtzite_rec_rotations_without_time_reversal, &
swappable)
call assert_int(n_ir_triplets, ref_num_triplets(k))
write (*, '("check map_triplets")', advance='no')
call assert_1D_array_c_long(map_triplets, ref_map_triplets(:, k), 36)
write (*, '(" OK")')
write (*, '("check map_q")', advance='no')
call assert_1D_array_c_long(map_q, ref_map_q(:, k), 36)
write (*, '(" OK")')
k = k + 1
end do
end do
end subroutine test_gridsys_get_triplets_at_q
subroutine assert_int(val, ref_val)
integer, intent(in) :: val, ref_val
if (val /= ref_val) then
print '()'
print '(i0, "/=", i0)', val, ref_val
error stop
end if
end subroutine assert_int
subroutine assert_1D_array_c_long(vals, ref_vals, size_of_array)
integer(c_long), intent(in) :: vals(:)
integer(c_long), intent(in) :: ref_vals(:)
integer, intent(in) :: size_of_array
integer :: i
do i = 1, size_of_array
if (vals(i) /= ref_vals(i)) then
print '()'
print '(i0, ":", i0, " ", i0)', i, vals(i), ref_vals(i)
error stop
end if
end do
end subroutine assert_1D_array_c_long
subroutine assert_2D_array_c_long(vals, ref_vals, shape_of_array)
integer(c_long), intent(in) :: vals(:, :)
integer(c_long), intent(in) :: ref_vals(:, :)
integer, intent(in) :: shape_of_array(:)
integer :: i, j
do i = 1, shape_of_array(1)
do j = 1, shape_of_array(2)
if (vals(j, i) /= ref_vals(j, i)) then
print '()'
print '("(", i0, ",", i0, "):", i0, " ", i0)', i, j, vals(j, i), ref_vals(j, i)
error stop
end if
end do
end do
end subroutine assert_2D_array_c_long
end program test_gridsysf

4
ctest/test_gridsys.cpp
View File

@ -983,7 +983,7 @@ TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite_force_SNF) {
* The lattices generated with and without force_SNF are the same.
* Therefore numbers of unique triplets should agree, which is this test.
*/
TEST(test_gridsys, test_gridsys_get_BZ_triplets_at_q_wurtzite_force_SNF) {
TEST(test_gridsys, test_gridsys_get_bz_triplets_at_q_wurtzite_force_SNF) {
long D_diag[2][3] = {{1, 5, 15}, {5, 5, 3}};
long PS[3] = {0, 0, 0};
long Q[2][3][3] = {{{-1, 0, -6}, {0, -1, 0}, {-1, 0, -5}},
@ -1030,7 +1030,7 @@ TEST(test_gridsys, test_gridsys_get_BZ_triplets_at_q_wurtzite_force_SNF) {
num_triplets_1 = gridsys_get_triplets_at_q(
map_triplets, map_q, grid_point, D_diag[i],
is_time_reversal[k], 12, rec_rotations[i], swappable[j]);
num_triplets_2 = gridsys_get_BZ_triplets_at_q(
num_triplets_2 = gridsys_get_bz_triplets_at_q(
triplets, grid_point, bz_grid_addresses, bz_map,
map_triplets, 75, D_diag[i], Q[i], 2);
ASSERT_EQ(num_triplets_1, num_triplets_2);

31
fortran/gridsysf.f90
View File

@ -48,7 +48,6 @@ module gridsysf
integer(c_long), intent(inout) :: gr_grid_addresses(3, *)
end subroutine gridsys_get_all_grid_addresses
subroutine gridsys_get_double_grid_address(address_double, address, &
PS) bind(c)
import c_long
@ -57,7 +56,6 @@ module gridsysf
integer(c_long), intent(in) :: PS(3)
end subroutine gridsys_get_double_grid_address
subroutine gridsys_get_grid_address_from_index(address, grid_index, D_diag) &
bind(c)
import c_long
@ -66,7 +64,6 @@ module gridsysf
integer(c_long), intent(in) :: D_diag(3)
end subroutine gridsys_get_grid_address_from_index
function gridsys_rotate_grid_index(grid_index, rotation, D_diag, PS) &
bind(c)
import c_long
@ -77,7 +74,6 @@ module gridsysf
integer(c_long) :: gridsys_rotate_grid_index
end function gridsys_rotate_grid_index
function gridsys_get_double_grid_index(address_double, D_diag, PS) bind(c)
import c_long
integer(c_long), intent(in) :: address_double(3)
@ -86,7 +82,6 @@ module gridsysf
integer(c_long) :: gridsys_get_double_grid_index
end function gridsys_get_double_grid_index
function gridsys_get_reciprocal_point_group(rec_rotations, rotations, &
num_rot, is_time_reversal) bind(c)
import c_long
@ -97,7 +92,6 @@ module gridsysf
integer(c_long) :: gridsys_get_reciprocal_point_group
end function gridsys_get_reciprocal_point_group
function gridsys_get_snf3x3(D_diag, P, Q, A) bind(c)
import c_long
integer(c_long), intent(inout) :: D_diag(3)
@ -107,7 +101,6 @@ module gridsysf
integer(c_long) :: gridsys_get_snf3x3
end function gridsys_get_snf3x3
function gridsys_transform_rotations(transformed_rots, &
rotations, num_rot, D_diag, Q) bind(c)
import c_long
@ -119,7 +112,6 @@ module gridsysf
integer(c_long) :: gridsys_transform_rotations
end function gridsys_transform_rotations
function gridsys_get_thm_integration_weight(omega, &
tetrahedra_omegas, function_char) bind(c)
import c_char, c_double
@ -129,7 +121,6 @@ module gridsysf
real(c_double) :: gridsys_get_thm_integration_weight
end function gridsys_get_thm_integration_weight
subroutine gridsys_get_thm_relative_grid_address(relative_grid_addresses, &
rec_lattice) bind(c)
import c_long, c_double
@ -137,7 +128,6 @@ module gridsysf
real(c_double), intent(in) :: rec_lattice(3, 3)
end subroutine gridsys_get_thm_relative_grid_address
subroutine gridsys_get_ir_grid_map(ir_grid_map, rotations, num_rot, &
D_diag, PS) bind(c)
import c_long
@ -148,7 +138,6 @@ module gridsysf
integer(c_long), intent(in) :: PS(3)
end subroutine gridsys_get_ir_grid_map
function gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, &
bzg2grg, D_diag, Q, PS, rec_lattice, type) bind(c)
import c_long, c_double
@ -163,7 +152,6 @@ module gridsysf
integer(c_long) :: gridsys_get_bz_grid_addresses
end function gridsys_get_bz_grid_addresses
function gridsys_get_triplets_at_q(map_triplets, map_q, grid_point, &
D_diag, is_time_reversal, num_rot, rec_rotations, swappable) bind(c)
import c_long
@ -178,8 +166,22 @@ module gridsysf
integer(c_long) :: gridsys_get_triplets_at_q
end function gridsys_get_triplets_at_q
end interface
function gridsys_get_bz_triplets_at_q(triplets, grid_point, bz_grid_addresses, &
bz_map, map_triplets, num_map_triplets, D_diag, Q, bz_grid_type) bind(c)
import c_long
integer(c_long), intent(inout) :: triplets(3, *)
integer(c_long), intent(in), value :: grid_point
integer(c_long), intent(in) :: bz_grid_addresses(3, *)
integer(c_long), intent(in) :: bz_map(*)
integer(c_long), intent(in) :: map_triplets(*)
integer(c_long), intent(in), value :: num_map_triplets
integer(c_long), intent(in) :: D_diag(3)
integer(c_long), intent(in) :: Q(3, 3)
integer(c_long), intent(in), value :: bz_grid_type
integer(c_long) :: gridsys_get_bz_triplets_at_q
end function gridsys_get_bz_triplets_at_q
end interface
public :: gridsys_get_all_grid_addresses, &
gridsys_get_double_grid_address, &
@ -193,6 +195,7 @@ module gridsysf
gridsys_get_thm_integration_weight, &
gridsys_get_ir_grid_map, &
gridsys_get_bz_grid_addresses, &
gridsys_get_triplets_at_q
gridsys_get_triplets_at_q, &
gridsys_get_bz_triplets_at_q
end module gridsysf