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Removed n2 header from jastrow tests. #22

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vijay gopal chilkuri 2021-07-06 20:55:15 +05:30
parent 0151c441bc
commit 5d17992339
1 changed files with 244 additions and 244 deletions
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org/qmckl_jastrow.org
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@ -28,7 +28,7 @@ these factors along with their derivatives.
#endif #endif
#include <stdio.h> #include <stdio.h>
#include "n2.h" //#include "n2.h"
int main() { int main() {
qmckl_context context; qmckl_context context;
@ -969,172 +969,172 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
** Test ** Test
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
/* Reference input data */ ///* Reference input data */
int64_t walk_num = n2_walk_num; //int64_t walk_num = n2_walk_num;
int64_t elec_num = n2_elec_num; //int64_t elec_num = n2_elec_num;
int64_t elec_up_num = n2_elec_up_num; //int64_t elec_up_num = n2_elec_up_num;
int64_t elec_dn_num = n2_elec_dn_num; //int64_t elec_dn_num = n2_elec_dn_num;
double rescale_factor_kappa_ee = 1.0; //double rescale_factor_kappa_ee = 1.0;
double rescale_factor_kappa_en = 1.0; //double rescale_factor_kappa_en = 1.0;
double nucl_rescale_factor_kappa = 1.0; //double nucl_rescale_factor_kappa = 1.0;
double* elec_coord = &(n2_elec_coord[0][0][0]); //double* elec_coord = &(n2_elec_coord[0][0][0]);
//
const double* nucl_charge = n2_charge; //const double* nucl_charge = n2_charge;
int64_t nucl_num = n2_nucl_num; //int64_t nucl_num = n2_nucl_num;
double* charge = n2_charge; //double* charge = n2_charge;
double* nucl_coord = &(n2_nucl_coord[0][0]); //double* nucl_coord = &(n2_nucl_coord[0][0]);
//
/* Provide Electron data */ ///* Provide Electron data */
qmckl_exit_code rc; qmckl_exit_code rc;
assert(!qmckl_electron_provided(context)); //assert(!qmckl_electron_provided(context));
//
int64_t n; //int64_t n;
rc = qmckl_get_electron_num (context, &n); //rc = qmckl_get_electron_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED); //assert(rc == QMCKL_NOT_PROVIDED);
//
rc = qmckl_get_electron_up_num (context, &n); //rc = qmckl_get_electron_up_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED); //assert(rc == QMCKL_NOT_PROVIDED);
//
rc = qmckl_get_electron_down_num (context, &n); //rc = qmckl_get_electron_down_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED); //assert(rc == QMCKL_NOT_PROVIDED);
//
//
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); //rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(!qmckl_electron_provided(context)); //assert(!qmckl_electron_provided(context));
//
rc = qmckl_get_electron_up_num (context, &n); //rc = qmckl_get_electron_up_num (context, &n);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(n == elec_up_num); //assert(n == elec_up_num);
//
rc = qmckl_get_electron_down_num (context, &n); //rc = qmckl_get_electron_down_num (context, &n);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(n == elec_dn_num); //assert(n == elec_dn_num);
//
rc = qmckl_get_electron_num (context, &n); //rc = qmckl_get_electron_num (context, &n);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(n == elec_num); //assert(n == elec_num);
//
double k_ee = 0.; //double k_ee = 0.;
double k_en = 0.; //double k_en = 0.;
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee); //rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(k_ee == 1.0); //assert(k_ee == 1.0);
//
rc = qmckl_get_electron_rescale_factor_en (context, &k_en); //rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(k_en == 1.0); //assert(k_en == 1.0);
//
rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en); //rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee); //rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee); //rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(k_ee == rescale_factor_kappa_ee); //assert(k_ee == rescale_factor_kappa_ee);
//
rc = qmckl_get_electron_rescale_factor_en (context, &k_en); //rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(k_en == rescale_factor_kappa_en); //assert(k_en == rescale_factor_kappa_en);
//
//
int64_t w; //int64_t w;
rc = qmckl_get_electron_walk_num (context, &w); //rc = qmckl_get_electron_walk_num (context, &w);
assert(rc == QMCKL_NOT_PROVIDED); //assert(rc == QMCKL_NOT_PROVIDED);
//
//
rc = qmckl_set_electron_walk_num (context, walk_num); //rc = qmckl_set_electron_walk_num (context, walk_num);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
rc = qmckl_get_electron_walk_num (context, &w); //rc = qmckl_get_electron_walk_num (context, &w);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(w == walk_num); //assert(w == walk_num);
//
assert(qmckl_electron_provided(context)); //assert(qmckl_electron_provided(context));
//
rc = qmckl_set_electron_coord (context, 'N', elec_coord); //rc = qmckl_set_electron_coord (context, 'N', elec_coord);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
double elec_coord2[walk_num*3*elec_num]; //double elec_coord2[walk_num*3*elec_num];
//
rc = qmckl_get_electron_coord (context, 'N', elec_coord2); //rc = qmckl_get_electron_coord (context, 'N', elec_coord2);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<3*elec_num ; ++i) { //for (int64_t i=0 ; i<3*elec_num ; ++i) {
assert( elec_coord[i] == elec_coord2[i] ); // assert( elec_coord[i] == elec_coord2[i] );
} // }
//
//
/* Provide Nucleus data */ ///* Provide Nucleus data */
//
assert(!qmckl_nucleus_provided(context)); //assert(!qmckl_nucleus_provided(context));
//
rc = qmckl_get_nucleus_num (context, &n); //rc = qmckl_get_nucleus_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED); //assert(rc == QMCKL_NOT_PROVIDED);
//
//
rc = qmckl_set_nucleus_num (context, nucl_num); //rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(!qmckl_nucleus_provided(context)); //assert(!qmckl_nucleus_provided(context));
//
rc = qmckl_get_nucleus_num (context, &n); //rc = qmckl_get_nucleus_num (context, &n);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(n == nucl_num); //assert(n == nucl_num);
//
double k; //double k;
rc = qmckl_get_nucleus_rescale_factor (context, &k); //rc = qmckl_get_nucleus_rescale_factor (context, &k);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(k == 1.0); //assert(k == 1.0);
//
//
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa); //rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
rc = qmckl_get_nucleus_rescale_factor (context, &k); //rc = qmckl_get_nucleus_rescale_factor (context, &k);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
assert(k == nucl_rescale_factor_kappa); //assert(k == nucl_rescale_factor_kappa);
//
double nucl_coord2[3*nucl_num]; //double nucl_coord2[3*nucl_num];
//
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2); //rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
assert(rc == QMCKL_NOT_PROVIDED); //assert(rc == QMCKL_NOT_PROVIDED);
//
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0])); //rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
assert(!qmckl_nucleus_provided(context)); //assert(!qmckl_nucleus_provided(context));
//
rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2); //rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
for (size_t k=0 ; k<3 ; ++k) { //for (size_t k=0 ; k<3 ; ++k) {
for (size_t i=0 ; i<nucl_num ; ++i) { // for (size_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] ); // assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
} // }
} //}
//
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2); //rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
for (size_t i=0 ; i<3*nucl_num ; ++i) { //for (size_t i=0 ; i<3*nucl_num ; ++i) {
assert( nucl_coord[i] == nucl_coord2[i] ); // assert( nucl_coord[i] == nucl_coord2[i] );
} //}
//
double nucl_charge2[nucl_num]; //double nucl_charge2[nucl_num];
//
rc = qmckl_get_nucleus_charge(context, nucl_charge2); //rc = qmckl_get_nucleus_charge(context, nucl_charge2);
assert(rc == QMCKL_NOT_PROVIDED); //assert(rc == QMCKL_NOT_PROVIDED);
//
rc = qmckl_set_nucleus_charge(context, nucl_charge); //rc = qmckl_set_nucleus_charge(context, nucl_charge);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
rc = qmckl_get_nucleus_charge(context, nucl_charge2); //rc = qmckl_get_nucleus_charge(context, nucl_charge2);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
for (size_t i=0 ; i<nucl_num ; ++i) { //for (size_t i=0 ; i<nucl_num ; ++i) {
assert( nucl_charge[i] == nucl_charge2[i] ); // assert( nucl_charge[i] == nucl_charge2[i] );
} // }
assert(qmckl_nucleus_provided(context)); //assert(qmckl_nucleus_provided(context));
#+end_src #+end_src
@ -1368,46 +1368,46 @@ print("asymp_jasb[1] : ", asymp_jasb[1])
: asymp_jasb[1] : 0.31567342786262853 : asymp_jasb[1] : 0.31567342786262853
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context)); //assert(qmckl_electron_provided(context));
//
int64_t type_nucl_num = n2_type_nucl_num; //int64_t type_nucl_num = n2_type_nucl_num;
int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]); //int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]);
int64_t aord_num = n2_aord_num; //int64_t aord_num = n2_aord_num;
int64_t bord_num = n2_bord_num; //int64_t bord_num = n2_bord_num;
int64_t cord_num = n2_cord_num; //int64_t cord_num = n2_cord_num;
double* aord_vector = &(n2_aord_vector[0][0]); //double* aord_vector = &(n2_aord_vector[0][0]);
double* bord_vector = &(n2_bord_vector[0]); //double* bord_vector = &(n2_bord_vector[0]);
double* cord_vector = &(n2_cord_vector[0][0]); //double* cord_vector = &(n2_cord_vector[0][0]);
//
/* Initialize the Jastrow data */ ///* Initialize the Jastrow data */
rc = qmckl_init_jastrow(context); //rc = qmckl_init_jastrow(context);
assert(!qmckl_jastrow_provided(context)); //assert(!qmckl_jastrow_provided(context));
//
/* Set the data */ ///* Set the data */
rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num); //rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num); //rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num); //rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_aord_vector(context, aord_vector); //rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_bord_vector(context, bord_vector); //rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_cord_vector(context, cord_vector); //rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_dependencies(context); //rc = qmckl_set_jastrow_dependencies(context);
assert(rc == QMCKL_SUCCESS); //assert(rc == QMCKL_SUCCESS);
//
/* Check if Jastrow is properly initialized */ ///* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context)); //assert(qmckl_jastrow_provided(context));
//
double asymp_jasb[2]; //double asymp_jasb[2];
rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb); //rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
//
// calculate asymp_jasb //// calculate asymp_jasb
assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12); //assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12);
assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12); //assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
#+end_src #+end_src
@ -1699,14 +1699,14 @@ print("factor_ee :",factor_ee)
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */ ///* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context)); //assert(qmckl_jastrow_provided(context));
//
double factor_ee[walk_num]; //double factor_ee[walk_num];
rc = qmckl_get_jastrow_factor_ee(context, factor_ee); //rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
//
// calculate factor_ee //// calculate factor_ee
assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12); //assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12);
#+end_src #+end_src
@ -2118,18 +2118,18 @@ print(factor_ee_deriv_e)
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */ ///* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context)); //assert(qmckl_jastrow_provided(context));
//
// calculate factor_ee_deriv_e //// calculate factor_ee_deriv_e
double factor_ee_deriv_e[walk_num][4][elec_num]; //double factor_ee_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0])); //rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]));
//
// check factor_ee_deriv_e //// check factor_ee_deriv_e
assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12); //assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12); //assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12); //assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12); //assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
#+end_src #+end_src
@ -2414,14 +2414,14 @@ print("factor_en :",factor_en)
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */ ///* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context)); //assert(qmckl_jastrow_provided(context));
//
double factor_en[walk_num]; //double factor_en[walk_num];
rc = qmckl_get_jastrow_factor_en(context, factor_en); //rc = qmckl_get_jastrow_factor_en(context, factor_en);
//
// calculate factor_en //// calculate factor_en
assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12); //assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
#+end_src #+end_src
@ -2813,18 +2813,18 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */ ///* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context)); //assert(qmckl_jastrow_provided(context));
//
// calculate factor_en_deriv_e //// calculate factor_en_deriv_e
double factor_en_deriv_e[walk_num][4][elec_num]; //double factor_en_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0])); //rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
//
// check factor_en_deriv_e //// check factor_en_deriv_e
assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12); //assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][1][0]+0.23301394780804574) < 1.e-12); //assert(fabs(factor_en_deriv_e[0][1][0]+0.23301394780804574) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12); //assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12); //assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
#+end_src #+end_src