From 731fded4a80da4cf66380f6563da435c36a4b4c0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 10:50:51 +0200 Subject: [PATCH] warnings --- org/qmckl_determinant.org | 69 +++++++++++++++++---------------------- org/qmckl_nucleus.org | 37 ++++++++++----------- 2 files changed, 48 insertions(+), 58 deletions(-) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 0412db6..8c205fc 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -1134,36 +1134,28 @@ end function qmckl_compute_det_vgl_beta_f #+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]); -const int64_t nucl_num = chbrclf_nucl_num; const double* nucl_charge = chbrclf_charge; 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); -rc = qmckl_set_electron_walk_num (context, walk_num); +rc = qmckl_set_electron_walk_num (context, chbrclf_walk_num); assert (rc == QMCKL_SUCCESS); 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); -rc = qmckl_set_nucleus_num (context, nucl_num); +rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num); 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); -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(qmckl_nucleus_provided(context)); @@ -1195,27 +1187,27 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num); assert(rc == QMCKL_SUCCESS); 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(!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(!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(!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(!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(!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(!qmckl_ao_basis_provided(context)); @@ -1239,14 +1231,13 @@ assert(rc == QMCKL_SUCCESS); 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); /* Set up MO data */ -const int64_t mo_num = chbrclf_mo_num; -rc = qmckl_set_mo_basis_mo_num(context, mo_num); +rc = qmckl_set_mo_basis_mo_num(context, chbrclf_mo_num); assert (rc == QMCKL_SUCCESS); const double * mo_coefficient = &(chbrclf_mo_coef[0]); @@ -1256,31 +1247,31 @@ assert (rc == QMCKL_SUCCESS); assert(qmckl_mo_basis_provided(context)); -double mo_vgl[walk_num*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); +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*chbrclf_walk_num*chbrclf_elec_num*chbrclf_mo_num); assert (rc == QMCKL_SUCCESS); /* Set up determinant data */ -const int64_t det_num_alpha = 1; -const int64_t det_num_beta = 1; -int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num]; -int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num]; +#define det_num_alpha 1 +#define det_num_beta 1 +int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num]; +int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num]; int i, j, k; for(k = 0; k < det_num_alpha; ++k) - for(i = 0; i < walk_num; ++i) - for(j = 0; j < elec_up_num; ++j) + for(i = 0; i < chbrclf_walk_num; ++i) + for(j = 0; j < chbrclf_elec_up_num; ++j) mo_index_alpha[k][i][j] = j + 1; for(k = 0; k < det_num_beta; ++k) - for(i = 0; i < walk_num; ++i) - for(j = 0; j < elec_up_num; ++j) + for(i = 0; i < chbrclf_walk_num; ++i) + for(j = 0; j < chbrclf_elec_up_num; ++j) mo_index_beta[k][i][j] = j + 1; rc = qmckl_set_determinant_type (context, typ); 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); rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha); @@ -1297,8 +1288,8 @@ assert (rc == QMCKL_SUCCESS); // Get slater-determinant -double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num]; -double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_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][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])); 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 // 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_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_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][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])); assert (rc == QMCKL_SUCCESS); diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 319d5d1..e191d3e 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -672,7 +672,6 @@ end interface ** 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_coord = &(chbrclf_nucl_coord[0][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); -rc = qmckl_set_nucleus_num (context, nucl_num); +rc = qmckl_set_nucleus_num (context, chbrclf_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); +assert(n == chbrclf_nucl_num); double 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(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); -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(!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); for (size_t k=0 ; k<3 ; ++k) { - for (int64_t i=0 ; i