TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-22 18:57:40 +02:00
Code Issues Projects Releases Wiki Activity

Check values of type_nucl in Jastrow

Browse Source
This commit is contained in:
Anthony Scemama 2023-08-23 13:40:32 +02:00
parent 5b64b44b1f
commit 71d271572e
1 changed files with 14 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
org/qmckl_jastrow_champ.org
View File

@ -143,7 +143,7 @@ int main() {
| ~bord_num~ | ~int64_t~ | The number of b coeffecients |
| ~cord_num~ | ~int64_t~ | The number of c coeffecients |
| ~type_nucl_num~ | ~int64_t~ | Number of Nuclei types |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | IDs of types of Nuclei |
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | IDs of types of Nuclei. These use 0-based indexing as in C. |
| ~a_vector~ | ~double[aord_num + 1][type_nucl_num]~ | a polynomial coefficients |
| ~b_vector~ | ~double[bord_num + 1]~ | b polynomial coefficients |
| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients |
@ -578,6 +578,19 @@ qmckl_set_jastrow_champ_type_nucl_vector(qmckl_context context,
"type_nucl_vector = NULL");
}
for (int i=0 ; i<nucl_num ; ++i) {
if (type_nucl_vector[i] < 0) {
return qmckl_failwith( context, QMCKL_INVALID_ARG_2,
"qmckl_set_type_nucl_vector",
"Inconsistent values of type_nucl_vector (<0)" );
}
if (type_nucl_vector[i] >= type_nucl_num) {
return qmckl_failwith( context, QMCKL_INVALID_ARG_2,
"qmckl_set_type_nucl_vector",
"Inconsistent values of type_nucl_vector (>=nucl_num). Values should use 0-based indexing as in C." );
}
}
if (ctx->jastrow_champ.type_nucl_vector != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.type_nucl_vector);
if (rc != QMCKL_SUCCESS) {