TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Code Issues Projects Releases Wiki Activity

Testing - II. #22

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-07-07 20:45:55 +05:30
parent 22c8f01bab
commit 478ce7cc38
1 changed files with 22 additions and 22 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
org/qmckl_jastrow.org
View File

@ -1402,28 +1402,28 @@ double* aord_vector = &(n2_aord_vector[0][0]);
double* bord_vector = &(n2_bord_vector[0]);
double* cord_vector = &(n2_cord_vector[0][0]);
///* Initialize the Jastrow data */
//rc = qmckl_init_jastrow(context);
//assert(!qmckl_jastrow_provided(context));
//
///* Set the data */
//rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num);
//assert(rc == QMCKL_SUCCESS);
//rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
//assert(rc == QMCKL_SUCCESS);
//rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
//assert(rc == QMCKL_SUCCESS);
//rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
//assert(rc == QMCKL_SUCCESS);
//rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
//assert(rc == QMCKL_SUCCESS);
//rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
//assert(rc == QMCKL_SUCCESS);
//rc = qmckl_set_jastrow_dependencies(context);
//assert(rc == QMCKL_SUCCESS);
//
///* Check if Jastrow is properly initialized */
//assert(qmckl_jastrow_provided(context));
/* Initialize the Jastrow data */
rc = qmckl_init_jastrow(context);
assert(!qmckl_jastrow_provided(context));
/* Set the data */
rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_dependencies(context);
assert(rc == QMCKL_SUCCESS);
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
//
//double asymp_jasb[2];
//rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);