From c7dd46da05ae2fb1fd49a5d882ed2ee4787a79bb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Apr 2022 11:44:17 +0200 Subject: [PATCH] Fixed cppcheck --- .github/workflows/test-build.yml | 1 - org/qmckl_ao.org | 3 +- org/qmckl_blas.org | 6 +- org/qmckl_jastrow.org | 300 +++++++++++------------- org/qmckl_mo.org | 14 +- org/qmckl_sherman_morrison_woodbury.org | 2 +- 6 files changed, 154 insertions(+), 172 deletions(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index c7af73f..b4e5b6c 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -4,7 +4,6 @@ on: push: branches: [ master ] pull_request: - branches: [ master ] jobs: x86_ubuntu: diff --git a/org/qmckl_ao.org b/org/qmckl_ao.org index 8dd1067..8289aa4 100644 --- a/org/qmckl_ao.org +++ b/org/qmckl_ao.org @@ -2634,9 +2634,10 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) { } } - rc = QMCKL_SUCCESS; #ifdef HAVE_HPC rc = qmckl_finalize_basis_hpc(context); +#else + rc = QMCKL_SUCCESS; #endif return rc; diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index 9cd7e18..1cf76e4 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -84,8 +84,8 @@ are not intended to be passed to external codes. #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_vector { - int64_t size; double* restrict data; + int64_t size; } qmckl_vector; #+end_src @@ -160,8 +160,8 @@ qmckl_vector_free( qmckl_context context, #+begin_src c :comments org :tangle (eval h_private_type) :exports none typedef struct qmckl_matrix { - int64_t size[2]; double* restrict data; + int64_t size[2]; } qmckl_matrix; #+end_src @@ -245,9 +245,9 @@ qmckl_matrix_free( qmckl_context context, #define QMCKL_TENSOR_ORDER_MAX 16 typedef struct qmckl_tensor { + double* restrict data; int64_t order; int64_t size[QMCKL_TENSOR_ORDER_MAX]; - double* restrict data; } qmckl_tensor; #+end_src diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index ffbf713..6eaad62 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -837,7 +837,7 @@ qmckl_set_jastrow_type_nucl_vector(qmckl_context context, } if (ctx->jastrow.type_nucl_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); + rc = qmckl_free(context, ctx->jastrow.type_nucl_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_type_nucl_vector", @@ -896,7 +896,7 @@ qmckl_set_jastrow_aord_vector(qmckl_context context, } if (ctx->jastrow.aord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.aord_vector); + rc = qmckl_free(context, ctx->jastrow.aord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -959,7 +959,7 @@ qmckl_set_jastrow_bord_vector(qmckl_context context, } if (ctx->jastrow.bord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.bord_vector); + rc = qmckl_free(context, ctx->jastrow.bord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1029,7 +1029,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context, } if (ctx->jastrow.cord_vector != NULL) { - qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.cord_vector); + rc = qmckl_free(context, ctx->jastrow.cord_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_ord_vector", @@ -1388,12 +1388,11 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context) ctx->jastrow.asymp_jasb = asymp_jasb; } - qmckl_exit_code rc = - qmckl_compute_asymp_jasb(context, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - rescale_factor_kappa_ee, - ctx->jastrow.asymp_jasb); + rc = qmckl_compute_asymp_jasb(context, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + rescale_factor_kappa_ee, + ctx->jastrow.asymp_jasb); if (rc != QMCKL_SUCCESS) { return rc; } @@ -1470,10 +1469,6 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( const double rescale_factor_kappa_ee, double* const asymp_jasb ) { - double kappa_inv, x, asym_one; - - kappa_inv = 1.0 / rescale_factor_kappa_ee; - if (context == QMCKL_NULL_CONTEXT){ return QMCKL_INVALID_CONTEXT; } @@ -1482,14 +1477,15 @@ qmckl_exit_code qmckl_compute_asymp_jasb ( return QMCKL_INVALID_ARG_2; } - asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); + const double kappa_inv = 1.0 / rescale_factor_kappa_ee; + const double asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv); asymp_jasb[0] = asym_one; asymp_jasb[1] = 0.5 * asym_one; for (int i = 0 ; i <= 1; ++i) { - x = kappa_inv; + double x = kappa_inv; for (int p = 1; p < bord_num; ++p){ - x = x * kappa_inv; + x *= kappa_inv; asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x; } } @@ -1672,16 +1668,15 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context) ctx->jastrow.factor_ee = factor_ee; } - qmckl_exit_code rc = - qmckl_compute_factor_ee(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee); + rc = qmckl_compute_factor_ee(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee); if (rc != QMCKL_SUCCESS) { return rc; } @@ -2014,17 +2009,16 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context) ctx->jastrow.factor_ee_deriv_e = factor_ee_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_ee_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->electron.up_num, - ctx->jastrow.bord_num, - ctx->jastrow.bord_vector, - ctx->electron.ee_distance_rescaled, - ctx->electron.ee_distance_rescaled_deriv_e, - ctx->jastrow.asymp_jasb, - ctx->jastrow.factor_ee_deriv_e); + rc = qmckl_compute_factor_ee_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->electron.up_num, + ctx->jastrow.bord_num, + ctx->jastrow.bord_vector, + ctx->electron.ee_distance_rescaled, + ctx->electron.ee_distance_rescaled_deriv_e, + ctx->jastrow.asymp_jasb, + ctx->jastrow.factor_ee_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -2437,21 +2431,20 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) ctx->jastrow.factor_en = factor_en; } - qmckl_exit_code rc = - qmckl_compute_factor_en(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->jastrow.factor_en); + rc = qmckl_compute_factor_en(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->jastrow.factor_en); if (rc != QMCKL_SUCCESS) { return rc; } - + ctx->jastrow.factor_en_date = ctx->date; } @@ -2784,18 +2777,17 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) ctx->jastrow.factor_en_deriv_e = factor_en_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_en_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.aord_num, - ctx->jastrow.aord_vector, - ctx->electron.en_distance_rescaled, - ctx->electron.en_distance_rescaled_deriv_e, - ctx->jastrow.factor_en_deriv_e); + rc = qmckl_compute_factor_en_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.aord_num, + ctx->jastrow.aord_vector, + ctx->electron.en_distance_rescaled, + ctx->electron.en_distance_rescaled_deriv_e, + ctx->jastrow.factor_en_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3203,14 +3195,13 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) ctx->jastrow.een_rescaled_e = een_rescaled_e; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e); + rc = qmckl_compute_een_rescaled_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3537,16 +3528,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_e_deriv_e = een_rescaled_e_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_e_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_ee, - ctx->electron.coord_new.data, - ctx->electron.ee_distance, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_e_deriv_e); + rc = qmckl_compute_factor_een_rescaled_e_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_ee, + ctx->electron.coord_new.data, + ctx->electron.ee_distance, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_e_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -3917,15 +3907,14 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) ctx->jastrow.een_rescaled_n = een_rescaled_n; } - qmckl_exit_code rc = - qmckl_compute_een_rescaled_n(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n); + rc = qmckl_compute_een_rescaled_n(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4256,18 +4245,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context) ctx->jastrow.een_rescaled_n_deriv_e = een_rescaled_n_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_rescaled_n_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->electron.rescale_factor_kappa_en, - ctx->electron.coord_new.data, - ctx->nucleus.coord.data, - ctx->electron.en_distance, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e); + rc = qmckl_compute_factor_een_rescaled_n_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->electron.rescale_factor_kappa_en, + ctx->electron.coord_new.data, + ctx->nucleus.coord.data, + ctx->electron.en_distance, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4758,14 +4746,13 @@ qmckl_exit_code qmckl_provide_cord_vect_full(qmckl_context context) ctx->jastrow.cord_vect_full = cord_vect_full; } - qmckl_exit_code rc = - qmckl_compute_cord_vect_full(context, - ctx->nucleus.num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.type_nucl_num, - ctx->jastrow.type_nucl_vector, - ctx->jastrow.cord_vector, - ctx->jastrow.cord_vect_full); + rc = qmckl_compute_cord_vect_full(context, + ctx->nucleus.num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.type_nucl_num, + ctx->jastrow.type_nucl_vector, + ctx->jastrow.cord_vector, + ctx->jastrow.cord_vect_full); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4809,11 +4796,10 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context) ctx->jastrow.lkpm_combined_index = lkpm_combined_index; } - qmckl_exit_code rc = - qmckl_compute_lkpm_combined_index(context, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.lkpm_combined_index); + rc = qmckl_compute_lkpm_combined_index(context, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.lkpm_combined_index); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4858,15 +4844,14 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) ctx->jastrow.tmp_c = tmp_c; } - qmckl_exit_code rc = - qmckl_compute_tmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.tmp_c); + rc = qmckl_compute_tmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.tmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -4899,7 +4884,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1) - * 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); + ,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double); double* dtmp_c = (double*) qmckl_malloc(context, mem_info); if (dtmp_c == NULL) { @@ -4911,15 +4896,14 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) ctx->jastrow.dtmp_c = dtmp_c; } - qmckl_exit_code rc = - qmckl_compute_dtmp_c(context, - ctx->jastrow.cord_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->electron.walk_num, - ctx->jastrow.een_rescaled_e_deriv_e, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.dtmp_c); + rc = qmckl_compute_dtmp_c(context, + ctx->jastrow.cord_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->electron.walk_num, + ctx->jastrow.een_rescaled_e_deriv_e, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.dtmp_c); if (rc != QMCKL_SUCCESS) { return rc; } @@ -5943,18 +5927,17 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context) ctx->jastrow.factor_een = factor_een; } - qmckl_exit_code rc = - qmckl_compute_factor_een(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.factor_een); + rc = qmckl_compute_factor_een(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.factor_een); if (rc != QMCKL_SUCCESS) { return rc; } @@ -6456,20 +6439,19 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context) ctx->jastrow.factor_een_deriv_e = factor_een_deriv_e; } - qmckl_exit_code rc = - qmckl_compute_factor_een_deriv_e(context, - ctx->electron.walk_num, - ctx->electron.num, - ctx->nucleus.num, - ctx->jastrow.cord_num, - ctx->jastrow.dim_cord_vect, - ctx->jastrow.cord_vect_full, - ctx->jastrow.lkpm_combined_index, - ctx->jastrow.tmp_c, - ctx->jastrow.dtmp_c, - ctx->jastrow.een_rescaled_n, - ctx->jastrow.een_rescaled_n_deriv_e, - ctx->jastrow.factor_een_deriv_e); + rc = qmckl_compute_factor_een_deriv_e(context, + ctx->electron.walk_num, + ctx->electron.num, + ctx->nucleus.num, + ctx->jastrow.cord_num, + ctx->jastrow.dim_cord_vect, + ctx->jastrow.cord_vect_full, + ctx->jastrow.lkpm_combined_index, + ctx->jastrow.tmp_c, + ctx->jastrow.dtmp_c, + ctx->jastrow.een_rescaled_n, + ctx->jastrow.een_rescaled_n_deriv_e, + ctx->jastrow.factor_een_deriv_e); if (rc != QMCKL_SUCCESS) { return rc; } diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index d920396..0928db6 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -849,13 +849,13 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, int64_t n0 = nidx-4; n0 = n0 < 0 ? 0 : n0; - for (int64_t n=n0 ; n < nidx ; n+=1) { - const double* restrict ck = coef_normalized_t + idx[n]*mo_num; - const double a1 = av1[n]; - const double a2 = av2[n]; - const double a3 = av3[n]; - const double a4 = av4[n]; - const double a5 = av5[n]; + for (int64_t m=n0 ; m < nidx ; m+=1) { + const double* restrict ck = coef_normalized_t + idx[m]*mo_num; + const double a1 = av1[m]; + const double a2 = av2[m]; + const double a3 = av3[m]; + const double a4 = av4[m]; + const double a5 = av5[m]; #ifdef HAVE_OPENMP #pragma omp simd diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 598ad32..ae358e8 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -965,7 +965,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context, rc = qmckl_woodbury_3(context, LDS, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; - rc = qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, + (void) qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block, breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant); later = later + l; }