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Anthony Scemama 2022-04-05 10:50:51 +02:00
parent 511eba5843
commit 731fded4a8
2 changed files with 48 additions and 58 deletions
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69
org/qmckl_determinant.org
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@ -1134,36 +1134,28 @@ end function qmckl_compute_det_vgl_beta_f
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
#define walk_num chbrclf_walk_num
#define elec_num chbrclf_elec_num
#define shell_num chbrclf_shell_num
#define ao_num chbrclf_ao_num
int64_t elec_up_num = chbrclf_elec_up_num;
int64_t elec_dn_num = chbrclf_elec_dn_num;
double* elec_coord = &(chbrclf_elec_coord[0][0][0]); double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge; const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); rc = qmckl_set_electron_num (context, chbrclf_elec_up_num, chbrclf_elec_dn_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_walk_num (context, walk_num); rc = qmckl_set_electron_walk_num (context, chbrclf_walk_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3); rc = qmckl_set_electron_coord (context, 'N', elec_coord, chbrclf_walk_num*chbrclf_elec_num*3);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_num (context, nucl_num); rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), nucl_num*3); rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), chbrclf_nucl_num*3);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num); rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(qmckl_nucleus_provided(context)); assert(qmckl_nucleus_provided(context));
@ -1195,27 +1187,27 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num); rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, chbrclf_nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num); rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, chbrclf_nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num); rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num); rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num); rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num); rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
@ -1239,14 +1231,13 @@ assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context)); assert(qmckl_ao_basis_provided(context));
double ao_vgl[walk_num*elec_num][5][chbrclf_ao_num]; double ao_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_ao_num];
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num); rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
/* Set up MO data */ /* Set up MO data */
const int64_t mo_num = chbrclf_mo_num; rc = qmckl_set_mo_basis_mo_num(context, chbrclf_mo_num);
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
const double * mo_coefficient = &(chbrclf_mo_coef[0]); const double * mo_coefficient = &(chbrclf_mo_coef[0]);
@ -1256,31 +1247,31 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_mo_basis_provided(context)); assert(qmckl_mo_basis_provided(context));
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num]; double mo_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_mo_num];
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*walk_num*elec_num*chbrclf_mo_num); rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_mo_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
/* Set up determinant data */ /* Set up determinant data */
const int64_t det_num_alpha = 1; #define det_num_alpha 1
const int64_t det_num_beta = 1; #define det_num_beta 1
int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num]; int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num];
int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num]; int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num];
int i, j, k; int i, j, k;
for(k = 0; k < det_num_alpha; ++k) for(k = 0; k < det_num_alpha; ++k)
for(i = 0; i < walk_num; ++i) for(i = 0; i < chbrclf_walk_num; ++i)
for(j = 0; j < elec_up_num; ++j) for(j = 0; j < chbrclf_elec_up_num; ++j)
mo_index_alpha[k][i][j] = j + 1; mo_index_alpha[k][i][j] = j + 1;
for(k = 0; k < det_num_beta; ++k) for(k = 0; k < det_num_beta; ++k)
for(i = 0; i < walk_num; ++i) for(i = 0; i < chbrclf_walk_num; ++i)
for(j = 0; j < elec_up_num; ++j) for(j = 0; j < chbrclf_elec_up_num; ++j)
mo_index_beta[k][i][j] = j + 1; mo_index_beta[k][i][j] = j + 1;
rc = qmckl_set_determinant_type (context, typ); rc = qmckl_set_determinant_type (context, typ);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_walk_num (context, walk_num); rc = qmckl_set_determinant_walk_num (context, chbrclf_walk_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha); rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
@ -1297,8 +1288,8 @@ assert (rc == QMCKL_SUCCESS);
// Get slater-determinant // Get slater-determinant
double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num]; double det_vgl_alpha[det_num_alpha][chbrclf_walk_num][5][chbrclf_elec_up_num][chbrclf_elec_up_num];
double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num]; double det_vgl_beta[det_num_beta][chbrclf_walk_num][5][chbrclf_elec_dn_num][chbrclf_elec_dn_num];
rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0])); rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
@ -2047,8 +2038,8 @@ end function qmckl_compute_det_inv_matrix_beta_f
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
// Get adjoint of the slater-determinant // Get adjoint of the slater-determinant
double det_inv_matrix_alpha[det_num_alpha][walk_num][elec_up_num][elec_up_num]; double det_inv_matrix_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num][chbrclf_elec_up_num];
double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_num]; double det_inv_matrix_beta[det_num_beta][chbrclf_walk_num][chbrclf_elec_dn_num][chbrclf_elec_dn_num];
rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0])); rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);

37
org/qmckl_nucleus.org
View File

@ -672,7 +672,6 @@ end interface
** Test ** Test
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge; const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
const double nucl_rescale_factor_kappa = 2.0; const double nucl_rescale_factor_kappa = 2.0;
@ -688,13 +687,13 @@ 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, chbrclf_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 == chbrclf_nucl_num);
double k; double k;
rc = qmckl_get_nucleus_rescale_factor (context, &k); rc = qmckl_get_nucleus_rescale_factor (context, &k);
@ -709,41 +708,41 @@ 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*chbrclf_nucl_num];
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num); rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*chbrclf_nucl_num);
assert(rc == QMCKL_NOT_PROVIDED); assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*nucl_num); rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*chbrclf_nucl_num);
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, 3*nucl_num); rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*chbrclf_nucl_num);
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 (int64_t i=0 ; i<nucl_num ; ++i) { for (int64_t i=0 ; i<chbrclf_nucl_num ; ++i) {
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] ); assert( nucl_coord[chbrclf_nucl_num*k+i] == nucl_coord2[3*i+k] );
} }
} }
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num); rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*chbrclf_nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<3*nucl_num ; ++i) { for (int64_t i=0 ; i<3*chbrclf_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[chbrclf_nucl_num];
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num); rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
assert(rc == QMCKL_NOT_PROVIDED); assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num); rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num); rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<nucl_num ; ++i) { for (int64_t i=0 ; i<chbrclf_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));
@ -940,10 +939,10 @@ qmckl_exit_code qmckl_compute_nn_distance (
assert(qmckl_nucleus_provided(context)); assert(qmckl_nucleus_provided(context));
double distance[nucl_num*nucl_num]; double distance[chbrclf_nucl_num*chbrclf_nucl_num];
rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num); rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_nucl_num);
assert(distance[0] == 0.); assert(distance[0] == 0.);
assert(distance[1] == distance[nucl_num]); assert(distance[1] == distance[chbrclf_nucl_num]);
assert(fabs(distance[1]-2.070304721365169) < 1.e-12); assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
#+end_src #+end_src