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https://github.com/TREX-CoE/qmckl.git
synced 2024-08-18 03:11:44 +02:00
Added 1 function in trexio
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5989eaac36
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@ -71,7 +71,6 @@ int main() {
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- ~rc~: the return code for QMCkl functions
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- ~rc~: the return code for QMCkl functions
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- ~rcio~: the return code for TREXIO functions.
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- ~rcio~: the return code for TREXIO functions.
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** Open file
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** Open file
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We first define a helper function to open a file by first trying to
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We first define a helper function to open a file by first trying to
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@ -164,9 +163,9 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
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*** Number of nuclei
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*** Number of nuclei
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#+begin_src c :tangle (eval c)
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#+begin_src c :tangle (eval c)
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int64_t num = 0;
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int64_t nucleus_num = 0;
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rcio = trexio_read_nucleus_num_64(file, &num);
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rcio = trexio_read_nucleus_num_64(file, &nucleus_num);
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if (rcio != TREXIO_SUCCESS) {
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if (rcio != TREXIO_SUCCESS) {
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return qmckl_failwith( context,
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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QMCKL_FAILURE,
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@ -174,8 +173,8 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
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trexio_string_of_error(rcio));
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trexio_string_of_error(rcio));
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}
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}
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assert (num > 0);
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assert (nucleus_num > 0);
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rc = qmckl_set_nucleus_num(context, num);
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rc = qmckl_set_nucleus_num(context, nucleus_num);
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if (rc != QMCKL_SUCCESS)
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if (rc != QMCKL_SUCCESS)
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return rc;
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return rc;
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@ -186,7 +185,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
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#+begin_src c :tangle (eval c)
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#+begin_src c :tangle (eval c)
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{
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = num * sizeof(double);
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mem_info.size = nucleus_num * sizeof(double);
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double* nucl_charge = (double*) qmckl_malloc(context, mem_info);
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double* nucl_charge = (double*) qmckl_malloc(context, mem_info);
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@ -226,7 +225,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
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#+begin_src c :tangle (eval c)
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#+begin_src c :tangle (eval c)
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{
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = num * 3 * sizeof(double);
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mem_info.size = nucleus_num * 3 * sizeof(double);
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double* nucl_coord = (double*) qmckl_malloc(context, mem_info);
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double* nucl_coord = (double*) qmckl_malloc(context, mem_info);
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@ -379,7 +378,7 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
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#+end_src
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#+end_src
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*** Nucleus index array
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*** Nucleus_index array
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#+begin_src c :tangle (eval c)
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#+begin_src c :tangle (eval c)
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{
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{
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@ -415,6 +414,42 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
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}
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}
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#+end_src
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#+end_src
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*** Nucleus_shell_num array
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#+begin_src c :tangle (eval c)
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = nucleus_num * sizeof(int64_t);
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int64_t* nucleus_shell_num = (int64_t*) qmckl_malloc(context, mem_info);
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if (nucleus_shell_num == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_trexio_read_basis_nucleus_shell_num_X",
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NULL);
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}
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assert (nucleus_shell_num != NULL);
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rcio = trexio_read_basis_nucleus_shell_num_64(file, nucleus_shell_num);
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if (rcio != TREXIO_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"trexio_read_basis_nucleus_shell_num",
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trexio_string_of_error(rcio));
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}
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rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num);
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qmckl_free(context, nucleus_shell_num);
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nucleus_shell_num = NULL;
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if (rc != QMCKL_SUCCESS)
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return rc;
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}
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#+end_src
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#+begin_src c :tangle (eval c)
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#+begin_src c :tangle (eval c)
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@ -516,41 +551,44 @@ assert ( rc == QMCKL_SUCCESS );
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#+begin_src c :tangle (eval c_test)
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#+begin_src c :tangle (eval c_test)
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printf("Electrons\n");
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printf("Electrons\n");
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int64_t num;
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int64_t up_num, dn_num;
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rc = qmckl_get_electron_up_num(context, &num);
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rc = qmckl_get_electron_up_num(context, &up_num);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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assert (num == chbrclf_elec_up_num);
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assert (up_num == chbrclf_elec_up_num);
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rc = qmckl_get_electron_down_num(context, &num);
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rc = qmckl_get_electron_down_num(context, &dn_num);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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assert (num == chbrclf_elec_dn_num);
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assert (dn_num == chbrclf_elec_dn_num);
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rc = qmckl_get_nucleus_num(context, &num);
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assert (rc == QMCKL_SUCCESS);
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assert (num == chbrclf_nucl_num);
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#+end_src
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#+end_src
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*** Nuclei
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*** Nuclei
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#+begin_src c :tangle (eval c_test)
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#+begin_src c :tangle (eval c_test)
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printf("Nuclei\n");
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int64_t nucl_num;
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rc = qmckl_get_nucleus_num(context, &nucl_num);
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assert (rc == QMCKL_SUCCESS);
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assert (nucl_num == chbrclf_nucl_num);
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printf("Nuclear charges\n");
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printf("Nuclear charges\n");
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double * charge = (double*) malloc (num * sizeof(double));
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double * charge = (double*) malloc (nucl_num * sizeof(double));
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rc = qmckl_get_nucleus_charge(context, charge);
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rc = qmckl_get_nucleus_charge(context, charge);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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for (int i=0 ; i<num ; i++) {
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for (int i=0 ; i<nucl_num ; i++) {
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assert (charge[i] == chbrclf_charge[i]);
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assert (charge[i] == chbrclf_charge[i]);
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}
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}
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free(charge);
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free(charge);
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charge = NULL;
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charge = NULL;
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printf("Nuclear coordinates\n");
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printf("Nuclear coordinates\n");
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double * coord = (double*) malloc (num * 3 * sizeof(double));
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double * coord = (double*) malloc (nucl_num * 3 * sizeof(double));
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rc = qmckl_get_nucleus_coord(context, 'T', coord);
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rc = qmckl_get_nucleus_coord(context, 'T', coord);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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int k=0;
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int k=0;
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for (int j=0 ; j<3 ; ++j) {
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for (int j=0 ; j<3 ; ++j) {
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for (int i=0 ; i<num ; ++i) {
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for (int i=0 ; i<nucl_num ; ++i) {
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// printf("%f %f\n", coord[k], chbrclf_nucl_coord[j][i]);
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// printf("%f %f\n", coord[k], chbrclf_nucl_coord[j][i]);
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assert (coord[k] == chbrclf_nucl_coord[j][i]);
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assert (coord[k] == chbrclf_nucl_coord[j][i]);
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++k;
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++k;
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@ -582,12 +620,21 @@ int64_t ao_num;
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rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
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rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
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assert (ao_num == chbrclf_ao_num);
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assert (ao_num == chbrclf_ao_num);
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int64_t* nucleus_index = (int64_t*) malloc (shell_num * sizeof(int64_t));
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int64_t* nucleus_index = (int64_t*) malloc (nucl_num * sizeof(int64_t));
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rc = qmckl_get_ao_basis_nucleus_index(context, nucleus_index, num);
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rc = qmckl_get_ao_basis_nucleus_index(context, nucleus_index, nucl_num);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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for (int i=0 ; i<num ; i++) {
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for (int i=0 ; i<nucl_num ; i++) {
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assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
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assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
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}
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}
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int64_t* nucleus_shell_num = (int64_t*) malloc (nucl_num * sizeof(int64_t));
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rc = qmckl_get_ao_basis_nucleus_shell_num(context, nucleus_shell_num, nucl_num);
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assert (rc == QMCKL_SUCCESS);
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for (int i=0 ; i<nucl_num ; i++) {
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assert (nucleus_shell_num[i] == chbrclf_basis_nucleus_shell_num[i]);
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}
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free(charge);
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free(charge);
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charge = NULL;
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charge = NULL;
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#endif
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#endif
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