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https://github.com/TREX-CoE/trexio.git
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199 lines
5.1 KiB
C
199 lines
5.1 KiB
C
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#include "trexio.h"
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#include <assert.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include <stdint.h>
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#define TEST_BACKEND TREXIO_TEXT
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#define TREXIO_FILE "test_jastrow.dir"
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#define RM_COMMAND "rm -f -- " TREXIO_FILE "/*.txt " TREXIO_FILE "/*.txt.size " TREXIO_FILE "/.lock && rm -fd -- " TREXIO_FILE
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static int test_write_jastrow (const char* file_name, const back_end_t backend) {
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/* Try to write an array of sparse data into the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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/*================= START OF TEST ==================*/
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// open file in 'write' mode
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file = trexio_open(file_name, 'w', backend, &rc);
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assert (file != NULL);
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assert (rc == TREXIO_SUCCESS);
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#define nucleus_num 3
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#define ee_num 2
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#define en_num 3
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#define een_num 6
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rc = trexio_write_nucleus_num(file, nucleus_num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_jastrow_type(file, "CHAMP", 6);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_jastrow_ee_num(file, ee_num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_jastrow_en_num(file, en_num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_jastrow_een_num(file, een_num);
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assert (rc == TREXIO_SUCCESS);
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double ee [2] = { 0.5, 2. };
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rc = trexio_write_jastrow_ee(file, ee);
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assert (rc == TREXIO_SUCCESS);
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double en [3] = { 1., 2., 3. };
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rc = trexio_write_jastrow_en(file, en);
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assert (rc == TREXIO_SUCCESS);
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double een [6] = { 11., 12., 13., 14., 15., 16. };
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rc = trexio_write_jastrow_een(file, een);
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assert (rc == TREXIO_SUCCESS);
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int en_nucleus [3] = { 0, 1, 2 };
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rc = trexio_write_jastrow_en_nucleus(file, en_nucleus);
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assert (rc == TREXIO_SUCCESS);
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int een_nucleus [6] = { 0, 0, 1, 1, 2, 2 };
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rc = trexio_write_jastrow_een_nucleus(file, een_nucleus);
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assert (rc == TREXIO_SUCCESS);
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double ee_scaling = 1.0;
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rc = trexio_write_jastrow_ee_scaling(file, ee_scaling);
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assert (rc == TREXIO_SUCCESS);
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double en_scaling[3] = { 0.5, 1.0, 0.5 };
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rc = trexio_write_jastrow_en_scaling(file, en_scaling);
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assert (rc == TREXIO_SUCCESS);
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#undef nucleus_num
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#undef ee_num
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#undef en_num
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#undef een_num
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rc = trexio_close(file);
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/*================= END OF TEST ==================*/
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return 0;
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}
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static int test_read_jastrow (const char* file_name, const back_end_t backend) {
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/* Try to read one chunk of dataset of sparse data in the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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/*================= START OF TEST ==================*/
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file = trexio_open(file_name, 'r', backend, &rc);
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assert (file != NULL);
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assert (rc == TREXIO_SUCCESS);
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int nucleus_num = 0;
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rc = trexio_read_nucleus_num(file, &nucleus_num);
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assert (rc == TREXIO_SUCCESS);
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assert (nucleus_num == 3);
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char type[16] = "";
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rc = trexio_read_jastrow_type(file, type, 16);
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assert (rc == TREXIO_SUCCESS);
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assert (strcmp("CHAMP",type) == 0);
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int ee_num = 0;
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rc = trexio_read_jastrow_ee_num(file, &ee_num);
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assert (rc == TREXIO_SUCCESS);
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assert (ee_num == 2);
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int en_num = 0;
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rc = trexio_read_jastrow_en_num(file, &en_num);
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assert (rc == TREXIO_SUCCESS);
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assert (en_num == nucleus_num);
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int een_num = 0;
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rc = trexio_read_jastrow_een_num(file, &een_num);
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assert (rc == TREXIO_SUCCESS);
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assert (een_num == 2*nucleus_num);
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double ee [2] = { 0., 0. };
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rc = trexio_read_jastrow_ee(file, ee);
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assert (rc == TREXIO_SUCCESS);
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assert (ee[0] == 0.5);
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assert (ee[1] == 2.0);
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double en [3] = { 0., 0., 0. };
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rc = trexio_read_jastrow_en(file, en);
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assert (rc == TREXIO_SUCCESS);
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assert (en[0] == 1.0);
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assert (en[1] == 2.0);
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assert (en[2] == 3.0);
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double een [6];
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rc = trexio_read_jastrow_een(file, een);
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assert (rc == TREXIO_SUCCESS);
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assert (een[0] == 11.0);
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assert (een[1] == 12.0);
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assert (een[2] == 13.0);
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assert (een[3] == 14.0);
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assert (een[4] == 15.0);
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assert (een[5] == 16.0);
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int en_nucleus [3] = { 0, 0, 0 };
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rc = trexio_read_jastrow_en_nucleus(file, en_nucleus);
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assert (rc == TREXIO_SUCCESS);
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assert (en_nucleus[0] == 0);
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assert (en_nucleus[1] == 1);
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assert (en_nucleus[2] == 2);
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int een_nucleus [6] = { 0, 0, 0, 0, 0, 0 };
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rc = trexio_read_jastrow_een_nucleus(file, een_nucleus);
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assert (rc == TREXIO_SUCCESS);
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assert (een_nucleus[0] == 0);
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assert (een_nucleus[1] == 0);
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assert (een_nucleus[2] == 1);
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assert (een_nucleus[3] == 1);
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assert (een_nucleus[4] == 2);
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assert (een_nucleus[5] == 2);
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double ee_scaling = 0.0;
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rc = trexio_read_jastrow_ee_scaling(file, &ee_scaling);
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assert (rc == TREXIO_SUCCESS);
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assert (ee_scaling == 1.0);
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double en_scaling[3] = { 0.5, 1.0, 0.5 };
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rc = trexio_read_jastrow_en_scaling(file, en_scaling);
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assert (rc == TREXIO_SUCCESS);
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assert (en_scaling[0] == 0.5);
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assert (en_scaling[1] == 1.0);
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assert (en_scaling[2] == 0.5);
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rc = trexio_close(file);
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/*================= END OF TEST ==================*/
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return 0;
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}
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int main(){
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/*============== Test launcher ================*/
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int rc;
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rc = system(RM_COMMAND);
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assert (rc == 0);
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test_write_jastrow (TREXIO_FILE, TEST_BACKEND);
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test_read_jastrow (TREXIO_FILE, TEST_BACKEND);
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rc = system(RM_COMMAND);
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assert (rc == 0);
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return 0;
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}
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