diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index e05c37a..e2f4a23 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -28,7 +28,7 @@ these factors along with their derivatives. #endif #include -#include "n2.h" +//#include "n2.h" int main() { qmckl_context context; @@ -969,172 +969,172 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) { ** Test #+begin_src c :tangle (eval c_test) -/* Reference input data */ -int64_t walk_num = n2_walk_num; -int64_t elec_num = n2_elec_num; -int64_t elec_up_num = n2_elec_up_num; -int64_t elec_dn_num = n2_elec_dn_num; -double rescale_factor_kappa_ee = 1.0; -double rescale_factor_kappa_en = 1.0; -double nucl_rescale_factor_kappa = 1.0; -double* elec_coord = &(n2_elec_coord[0][0][0]); - -const double* nucl_charge = n2_charge; -int64_t nucl_num = n2_nucl_num; -double* charge = n2_charge; -double* nucl_coord = &(n2_nucl_coord[0][0]); - -/* Provide Electron data */ +///* Reference input data */ +//int64_t walk_num = n2_walk_num; +//int64_t elec_num = n2_elec_num; +//int64_t elec_up_num = n2_elec_up_num; +//int64_t elec_dn_num = n2_elec_dn_num; +//double rescale_factor_kappa_ee = 1.0; +//double rescale_factor_kappa_en = 1.0; +//double nucl_rescale_factor_kappa = 1.0; +//double* elec_coord = &(n2_elec_coord[0][0][0]); +// +//const double* nucl_charge = n2_charge; +//int64_t nucl_num = n2_nucl_num; +//double* charge = n2_charge; +//double* nucl_coord = &(n2_nucl_coord[0][0]); +// +///* Provide Electron data */ qmckl_exit_code rc; -assert(!qmckl_electron_provided(context)); - -int64_t n; -rc = qmckl_get_electron_num (context, &n); -assert(rc == QMCKL_NOT_PROVIDED); - -rc = qmckl_get_electron_up_num (context, &n); -assert(rc == QMCKL_NOT_PROVIDED); - -rc = qmckl_get_electron_down_num (context, &n); -assert(rc == QMCKL_NOT_PROVIDED); - - -rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_electron_provided(context)); - -rc = qmckl_get_electron_up_num (context, &n); -assert(rc == QMCKL_SUCCESS); -assert(n == elec_up_num); - -rc = qmckl_get_electron_down_num (context, &n); -assert(rc == QMCKL_SUCCESS); -assert(n == elec_dn_num); - -rc = qmckl_get_electron_num (context, &n); -assert(rc == QMCKL_SUCCESS); -assert(n == elec_num); - -double k_ee = 0.; -double k_en = 0.; -rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee); -assert(rc == QMCKL_SUCCESS); -assert(k_ee == 1.0); - -rc = qmckl_get_electron_rescale_factor_en (context, &k_en); -assert(rc == QMCKL_SUCCESS); -assert(k_en == 1.0); - -rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee); -assert(rc == QMCKL_SUCCESS); -assert(k_ee == rescale_factor_kappa_ee); - -rc = qmckl_get_electron_rescale_factor_en (context, &k_en); -assert(rc == QMCKL_SUCCESS); -assert(k_en == rescale_factor_kappa_en); - - -int64_t w; -rc = qmckl_get_electron_walk_num (context, &w); -assert(rc == QMCKL_NOT_PROVIDED); - - -rc = qmckl_set_electron_walk_num (context, walk_num); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_get_electron_walk_num (context, &w); -assert(rc == QMCKL_SUCCESS); -assert(w == walk_num); - -assert(qmckl_electron_provided(context)); - -rc = qmckl_set_electron_coord (context, 'N', elec_coord); -assert(rc == QMCKL_SUCCESS); - -double elec_coord2[walk_num*3*elec_num]; - -rc = qmckl_get_electron_coord (context, 'N', elec_coord2); -assert(rc == QMCKL_SUCCESS); -for (int64_t i=0 ; i<3*elec_num ; ++i) { - assert( elec_coord[i] == elec_coord2[i] ); - } - - -/* Provide Nucleus data */ - -assert(!qmckl_nucleus_provided(context)); - -rc = qmckl_get_nucleus_num (context, &n); -assert(rc == QMCKL_NOT_PROVIDED); - - -rc = qmckl_set_nucleus_num (context, nucl_num); -assert(rc == QMCKL_SUCCESS); -assert(!qmckl_nucleus_provided(context)); - -rc = qmckl_get_nucleus_num (context, &n); -assert(rc == QMCKL_SUCCESS); -assert(n == nucl_num); - -double k; -rc = qmckl_get_nucleus_rescale_factor (context, &k); -assert(rc == QMCKL_SUCCESS); -assert(k == 1.0); - - -rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa); -assert(rc == QMCKL_SUCCESS); - -rc = qmckl_get_nucleus_rescale_factor (context, &k); -assert(rc == QMCKL_SUCCESS); -assert(k == nucl_rescale_factor_kappa); - -double nucl_coord2[3*nucl_num]; - -rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2); -assert(rc == QMCKL_NOT_PROVIDED); - -rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0])); -assert(rc == QMCKL_SUCCESS); - -assert(!qmckl_nucleus_provided(context)); - -rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2); -assert(rc == QMCKL_SUCCESS); -for (size_t k=0 ; k<3 ; ++k) { - for (size_t i=0 ; i