2021-03-02 13:56:30 +01:00
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#include "trexio.h"
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2021-02-20 18:16:10 +01:00
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#include <assert.h>
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#include <stdint.h>
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#include <stdio.h>
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#include <stdlib.h>
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int test_read();
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int test_write();
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2021-02-23 18:20:14 +01:00
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int test_h5read();
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2021-03-02 11:27:09 +01:00
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int test_h5write();
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2021-02-20 18:16:10 +01:00
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int main() {
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2021-03-03 02:28:00 +01:00
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2021-03-02 11:27:09 +01:00
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test_h5write();
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2021-02-23 18:20:14 +01:00
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test_h5read();
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2021-03-03 02:28:00 +01:00
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2021-02-20 18:16:10 +01:00
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test_write();
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test_read();
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return 0 ;
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}
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2021-02-23 18:20:14 +01:00
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2021-03-02 11:27:09 +01:00
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int test_h5write() {
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const char* file_name = "test_write.h5";
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2021-03-02 13:56:30 +01:00
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trexio_t* file = NULL;
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trexio_exit_code rc;
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2021-03-02 11:27:09 +01:00
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2021-03-03 02:28:00 +01:00
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int64_t num = 12;
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2021-03-02 11:27:09 +01:00
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double coord[36] = {
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0.00000000 , 1.39250319 , 0.00000000 ,
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-1.20594314 , 0.69625160 , 0.00000000 ,
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-1.20594314 , -0.69625160 , 0.00000000 ,
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0.00000000 , -1.39250319 , 0.00000000 ,
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1.20594314 , -0.69625160 , 0.00000000 ,
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1.20594314 , 0.69625160 , 0.00000000 ,
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-2.14171677 , 1.23652075 , 0.00000000 ,
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-2.14171677 , -1.23652075 , 0.00000000 ,
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0.00000000 , -2.47304151 , 0.00000000 ,
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2.14171677 , -1.23652075 , 0.00000000 ,
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2.14171677 , 1.23652075 , 0.00000000 ,
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0.00000000 , 2.47304151 , 0.00000000 ,
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};
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2021-03-03 02:28:00 +01:00
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file = trexio_open(file_name, 'w', TREXIO_HDF5);
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assert (file != NULL);
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2021-03-02 11:27:09 +01:00
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// works: try writing info in an empty file
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2021-03-02 13:56:30 +01:00
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rc = trexio_write_nucleus_num(file,num);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 13:56:30 +01:00
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rc = trexio_write_nucleus_coord(file,coord);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 11:27:09 +01:00
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// should not work: try to rewrite the nucleus_num
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2021-03-02 13:56:30 +01:00
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rc = trexio_write_nucleus_num(file,25);
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2021-03-03 02:28:00 +01:00
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assert (rc != TREXIO_SUCCESS);
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2021-03-02 11:27:09 +01:00
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2021-03-03 11:49:42 +01:00
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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file = trexio_open(file_name, 'a', TREXIO_HDF5);
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assert (file != NULL);
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// works: try to read the nucleus_num from existing file
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rc = trexio_read_nucleus_num(file,&num);
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assert (rc == TREXIO_SUCCESS);
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assert (num == 12);
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2021-03-02 13:56:30 +01:00
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// works: try to rewrite the nucleus_coord
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2021-03-02 11:41:25 +01:00
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coord[0] = 666.666;
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2021-03-02 13:56:30 +01:00
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rc = trexio_write_nucleus_coord(file,coord);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 11:27:09 +01:00
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2021-03-03 02:28:00 +01:00
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 11:27:09 +01:00
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return 0;
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}
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2021-02-23 18:20:14 +01:00
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int test_h5read() {
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2021-03-02 11:41:25 +01:00
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const char* file_name = "test_write.h5";
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2021-02-23 18:20:14 +01:00
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2021-03-02 13:56:30 +01:00
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trexio_t* file = NULL;
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trexio_exit_code rc;
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2021-02-23 18:20:14 +01:00
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2021-03-03 02:28:00 +01:00
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int64_t num;
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2021-02-23 18:20:14 +01:00
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double* coord;
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2021-03-03 13:19:47 +01:00
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// test reading existing file [created by test_h5write()], should work
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2021-03-03 02:28:00 +01:00
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file = trexio_open(file_name, 'r', TREXIO_HDF5);
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assert (file != NULL);
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2021-02-23 18:20:14 +01:00
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2021-03-02 13:56:30 +01:00
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rc = trexio_read_nucleus_num(file,&num);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 11:41:25 +01:00
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assert (num == 12);
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2021-02-23 18:20:14 +01:00
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coord = (double*) calloc(3*num, sizeof(double));
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2021-03-02 13:56:30 +01:00
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rc = trexio_read_nucleus_coord(file,coord);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 13:56:30 +01:00
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2021-03-02 11:27:09 +01:00
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/*for (size_t i=0; i<3*num; i++){
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2021-02-23 18:20:14 +01:00
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printf("%lf \n", coord[i]);
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2021-03-02 11:27:09 +01:00
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}*/
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2021-02-23 18:20:14 +01:00
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2021-03-02 11:41:25 +01:00
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double x = coord[30] - 2.14171677;
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2021-03-02 11:27:09 +01:00
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assert( x*x < 1.e-12);
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2021-02-23 18:20:14 +01:00
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2021-03-03 02:28:00 +01:00
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 11:27:09 +01:00
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2021-03-03 13:19:47 +01:00
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// test reading non-existing file, should fail and return NULL
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const char* file_name2 = "test_nonexisting.h5";
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trexio_t* file2 = NULL;
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file2 = trexio_open(file_name2, 'r', TREXIO_HDF5);
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assert (file2 == NULL);
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2021-03-04 09:41:27 +01:00
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// test appending non-existing file, should fail and return NULL
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2021-03-03 13:19:47 +01:00
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trexio_t* file3 = NULL;
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2021-03-04 09:41:27 +01:00
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file3 = trexio_open(file_name2, 'a', TREXIO_HDF5);
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assert (file3 == NULL);
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2021-03-03 13:19:47 +01:00
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2021-03-02 11:27:09 +01:00
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free(coord);
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2021-02-23 18:20:14 +01:00
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return 0;
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}
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2021-02-20 18:16:10 +01:00
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int test_write() {
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2021-03-02 13:56:30 +01:00
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const char* file_name = "trexio_test";
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2021-02-20 18:16:10 +01:00
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2021-03-02 13:56:30 +01:00
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trexio_t* file = NULL;
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trexio_exit_code rc;
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2021-02-20 18:16:10 +01:00
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2021-03-03 02:28:00 +01:00
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int64_t num = 12;
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2021-02-20 18:16:10 +01:00
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double charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.};
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double coord[36] = {
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0.00000000 , 1.39250319 , 0.00000000 ,
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-1.20594314 , 0.69625160 , 0.00000000 ,
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-1.20594314 , -0.69625160 , 0.00000000 ,
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0.00000000 , -1.39250319 , 0.00000000 ,
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1.20594314 , -0.69625160 , 0.00000000 ,
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1.20594314 , 0.69625160 , 0.00000000 ,
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-2.14171677 , 1.23652075 , 0.00000000 ,
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-2.14171677 , -1.23652075 , 0.00000000 ,
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0.00000000 , -2.47304151 , 0.00000000 ,
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2.14171677 , -1.23652075 , 0.00000000 ,
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2.14171677 , 1.23652075 , 0.00000000 ,
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0.00000000 , 2.47304151 , 0.00000000 ,
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};
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2021-03-03 02:28:00 +01:00
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file = trexio_open(file_name, 'w', TREXIO_TEXT);
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assert (file != NULL);
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2021-02-20 18:16:10 +01:00
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2021-03-02 13:56:30 +01:00
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rc = trexio_write_nucleus_num(file,num);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-03-02 13:56:30 +01:00
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rc = trexio_write_nucleus_charge(file,charge);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-02-20 18:16:10 +01:00
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2021-03-03 02:28:00 +01:00
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rc = trexio_write_nucleus_coord(file,coord);
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assert (rc == TREXIO_SUCCESS);
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2021-02-20 18:16:10 +01:00
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2021-03-03 02:28:00 +01:00
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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2021-02-20 18:16:10 +01:00
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return 0;
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}
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int test_read() {
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2021-03-02 13:56:30 +01:00
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const char* file_name = "trexio_test";
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2021-02-20 18:16:10 +01:00
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2021-03-02 13:56:30 +01:00
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trexio_t* file = NULL;
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trexio_exit_code rc;
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2021-02-20 18:16:10 +01:00
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2021-03-03 02:28:00 +01:00
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int64_t num;
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2021-02-20 18:16:10 +01:00
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double* charge;
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double* coord;
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2021-03-03 02:28:00 +01:00
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file = trexio_open(file_name, 'r', TREXIO_TEXT);
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assert (file != NULL);
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2021-02-20 18:16:10 +01:00
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2021-03-02 13:56:30 +01:00
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rc = trexio_read_nucleus_num(file,&num);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-02-20 18:16:10 +01:00
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assert (num == 12);
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charge = (double*) calloc(num, sizeof(double));
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2021-03-02 13:56:30 +01:00
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rc = trexio_read_nucleus_charge(file,charge);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-02-20 18:16:10 +01:00
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assert(charge[10] == 1.);
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coord = (double*) calloc(3*num, sizeof(double));
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2021-03-02 13:56:30 +01:00
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rc = trexio_read_nucleus_coord(file,coord);
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2021-03-03 02:28:00 +01:00
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assert (rc == TREXIO_SUCCESS);
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2021-02-20 18:16:10 +01:00
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double x = coord[30] - 2.14171677;
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assert( x*x < 1.e-12);
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2021-03-03 02:28:00 +01:00
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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2021-02-20 18:16:10 +01:00
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2021-03-02 11:27:09 +01:00
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free(charge);
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free(coord);
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2021-02-20 18:16:10 +01:00
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return 0;
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}
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