diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 2bce0e4..f87d6be 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1402,35 +1402,35 @@ 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)); - -double asymp_jasb[2]; -rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb); - -// calculate asymp_jasb -assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12); -assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12); +///* 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); +// +//// calculate asymp_jasb +//assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12); +//assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12); #+end_src