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Fixed issue with tests header. Reinstated Jastrow tests. #22

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vijay gopal chilkuri 2021-07-06 20:37:08 +05:30
parent 9b55720fa0
commit a94c6a598a
4 changed files with 403 additions and 247 deletions
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3
Makefile.am
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@ -52,7 +52,7 @@ test_qmckl_f = tests/qmckl_f.f90
test_qmckl_fo = tests/qmckl_f.o test_qmckl_fo = tests/qmckl_f.o
src_qmckl_f = src/qmckl_f.f90 src_qmckl_f = src/qmckl_f.f90
src_qmckl_fo = src/qmckl_f.o src_qmckl_fo = src/qmckl_f.o
header_tests = tests/chbrclf.h header_tests = tests/chbrclf.h tests/n2.h
fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/ fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
dist_fortran_DATA = $(qmckl_f) dist_fortran_DATA = $(qmckl_f)
@ -157,6 +157,7 @@ $(htmlize_el):
tests/chbrclf.h: $(qmckl_h) tests/chbrclf.h: $(qmckl_h)
tests/n2.h: $(qmckl_h)
generated.mk: $(ORG_FILES) generated.mk: $(ORG_FILES)
$(PYTHON) $(srcdir)/tools/build_makefile.py $(PYTHON) $(srcdir)/tools/build_makefile.py

490
org/qmckl_jastrow.org
View File

@ -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

156
org/qmckl_tests.org
View File

@ -1013,3 +1013,159 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
#+END_src #+END_src
* N2
This test is mainly for the Jastrow factor and was supplied by
Ramon Panades Baruetta. The coordinates and Jastrow coefficients
have been taken from his fork of IRPJast. The core electrons are
treated by pseudopotentials thus excluded from the actual calculation.
| Number of atoms | 2 |
| Number of alpha electrons | 5 |
| Number of beta electrons | 5 |
| Number of core electrons | 4 |
** XYZ coordinates
#+BEGIN_example
2
N2
N 0.000000 0.000000 0.000000
N 0.000000 0.000000 2.059801
#+END_example
Nuclear coordinates are stored in atomic units in transposed format.
#+begin_src c :tangle ../tests/n2.h
#define n2_nucl_num ((int64_t) 2)
double n2_charge[n2_nucl_num] = { 5., 5.};
double n2_nucl_coord[3][n2_nucl_num] =
{ {0.000000, 0.000000 },
{0.000000, 0.000000 },
{0.000000, 2.059801 } };
#+end_src
** Electron coordinates
Electron coordinates are stored in atomic units in normal format.
#+begin_src c :tangle ../tests/n2.h
#define n2_elec_up_num ((int64_t) 5)
#define n2_elec_dn_num ((int64_t) 5)
#define n2_elec_num ((int64_t) 10)
#define n2_walk_num ((int64_t) 1)
double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}}};
#+end_src
** Jastrow related data
This test is mainly for the Jastrow factor and was supplied by
Ramon Panades Baruetta.
#+begin_src c :tangle ../tests/n2.h
/* Jastrow related */
#define n2_type_nucl_num ((int64_t) 1)
#define n2_aord_num ((int64_t) 5)
#define n2_bord_num ((int64_t) 5)
#define n2_cord_num ((int64_t) 23)
#define n2_dim_cord_vec ((int64_t) 23)
int64_t n2_type_nucl_vector[n2_nucl_num] = {
1,
1};
double n2_aord_vector[n2_aord_num + 1][n2_type_nucl_num] = {
{ 0. },
{ 0. },
{-0.380512},
{-0.157996},
{-0.031558},
{ 0.021512}};
double n2_bord_vector[n2_bord_num + 1] = {
0.5 ,
0.15366 ,
0.0672262 ,
0.02157 ,
0.0073096 ,
0.002866 };
double n2_cord_vector[n2_cord_num][n2_type_nucl_num] = {
{ 5.717020e-01},
{-5.142530e-01},
{-5.130430e-01},
{ 9.486000e-03},
{-4.205000e-03},
{ 4.263258e-01},
{ 8.288150e-02},
{ 5.118600e-03},
{-2.997800e-03},
{-5.270400e-03},
{-7.500000e-05},
{-8.301650e-02},
{ 1.454340e-02},
{ 5.143510e-02},
{ 9.250000e-04},
{-4.099100e-03},
{ 4.327600e-03},
{-1.654470e-03},
{ 2.614000e-03},
{-1.477000e-03},
{-1.137000e-03},
{-4.010475e-02},
{ 6.106710e-03}};
double n2_cord_vector_full[n2_dim_cord_vec][n2_nucl_num] = {
{ 5.717020e-01, 5.717020e-01},
{-5.142530e-01, -5.142530e-01},
{-5.130430e-01, -5.130430e-01},
{ 9.486000e-03, 9.486000e-03},
{-4.205000e-03, -4.205000e-03},
{ 4.263258e-01, 4.263258e-01},
{ 8.288150e-02, 8.288150e-02},
{ 5.118600e-03, 5.118600e-03},
{-2.997800e-03, -2.997800e-03},
{-5.270400e-03, -5.270400e-03},
{-7.500000e-05, -7.500000e-05},
{-8.301650e-02, -8.301650e-02},
{ 1.454340e-02, 1.454340e-02},
{ 5.143510e-02, 5.143510e-02},
{ 9.250000e-04, 9.250000e-04},
{-4.099100e-03, -4.099100e-03},
{ 4.327600e-03, 4.327600e-03},
{-1.654470e-03, -1.654470e-03},
{ 2.614000e-03, 2.614000e-03},
{-1.477000e-03, -1.477000e-03},
{-1.137000e-03, -1.137000e-03},
{-4.010475e-02, -4.010475e-02},
{ 6.106710e-03, 6.106710e-03}};
double n2_lkpm_of_cindex[4][n2_dim_cord_vec] = {
{1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
{1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
{4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
{2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};
#+end_src
# -*- mode: org -*-
# vim: syntax=c

1
tests/n2.h
View File

@ -107,4 +107,3 @@ double n2_lkpm_of_cindex[4][n2_dim_cord_vec] = {
{1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0}, {1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
{4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1}, {4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
{2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}}; {2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};