Created
June 6, 2024 07:58
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Material for issue 494
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cmake_minimum_required(VERSION 3.20...3.29) | |
project(example_spglib LANGUAGES C) | |
set(CMAKE_C_STANDARD 11) | |
set(CMAKE_C_STANDARD_REQUIRED ON) | |
set(CMAKE_C_EXTENSIONS OFF) | |
find_package(Spglib REQUIRED) | |
add_executable(example example.c) | |
target_link_libraries(example PRIVATE Spglib::symspg) | |
# Windows is weird like that :/ | |
# https://stackoverflow.com/a/73550650 | |
if (CMAKE_IMPORT_LIBRARY_SUFFIX) | |
add_custom_command(TARGET example POST_BUILD | |
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_RUNTIME_DLLS:example> $<TARGET_FILE_DIR:example> | |
COMMAND_EXPAND_LISTS | |
) | |
endif () |
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#include <stdio.h> | |
#include "spglib.h" | |
int main(int argc, char* argv[]) { | |
double lattice[3][3] = { | |
{7.255212, 0.000000, 0.000000}, | |
{3.627606, 6.283219, 0.000000}, | |
{0.000000, 0.000000, 5.712635}, | |
}; | |
double positions[8][3] = { | |
{0.171633, 0.171632, 0.250000}, | |
{0.171633, 0.656735, 0.250000}, | |
{0.656734, 0.171632, 0.250000}, | |
{0.343266, 0.828368, 0.750000}, | |
{0.828367, 0.343265, 0.750000}, | |
{0.828367, 0.828368, 0.750000}, | |
{0.666699, 0.666601, 0.250000}, | |
{0.333301, 0.333399, 0.750000}, | |
}; | |
int types[8] = {11, 11, 11, 11, 11, 11, 12, 12}; | |
int num_atom = 8; | |
double symprec = 1e-2; | |
int num_primitive_atom = spg_standardize_cell(lattice, positions, types, | |
num_atom, 1, 0, symprec); | |
printf("From C-API\n1.0\n"); | |
for(int i=0; i < 3; ++i) | |
{ | |
printf("%lf %lf %lf\n", lattice[i][0], lattice[i][1], lattice[i][2]); | |
} | |
printf(" Na Mg\n 6 2\nDirect\n"); | |
for(int i=0; i < num_primitive_atom; ++i) | |
{ | |
printf("%lf %lf %lf\n", positions[i][0], positions[i][1], positions[i][2]); | |
} | |
} |
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import spglib | |
if __name__ == '__main__': | |
lattice = [[7.255212, 0.000000, 0.000000], | |
[3.627606, 6.283219, 0.000000], | |
[0.000000, 0.000000, 5.712635]] | |
positions = [[0.171633, 0.171632, 0.250000], | |
[0.171633, 0.656735, 0.250000], | |
[0.656734, 0.171632, 0.250000], | |
[0.343266, 0.828368, 0.750000], | |
[0.828367, 0.343265, 0.750000], | |
[0.828367, 0.828368, 0.750000], | |
[0.666699, 0.666601, 0.250000], | |
[0.333301, 0.333399, 0.750000]] | |
numbers = [11, 11, 11, 11, 11, 11, 12, 12] | |
cell = (lattice, positions, numbers) | |
new_cell, new_frac_positions, new_numbers = spglib.standardize_cell(cell, to_primitive=True, symprec=1e-2) | |
print("Lattice:") | |
print(new_cell) | |
print("\nPositions:") | |
print(new_frac_positions) | |
print("\nNumbers:") | |
print(new_numbers) |
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