Merge pull request #1323 from robertodr/modernize-use-auto

clang-tidy apply modernize-use-auto fixes

psi4/src/psi4/cc/ccenergy/diis.cc

@@ -77,8 +77,8 @@ void CCEnergyWavefunction::diis_invert_B(double** B, double* C, int dimension, d
     double** Bp = B2->pointer();
     ::memcpy((void*)Bp[0], B[0], sizeof(double) * dimension * dimension);
 
-    double* Sp = new double[dimension];
-    double* Tp = new double[dimension];
+    auto* Sp = new double[dimension];
+    auto* Tp = new double[dimension];
 
     bool is_zero = false;
     for (int i = 0; i < dimension - 1; i++) {

psi4/src/psi4/cc/ccenergy/form_df_ints.cc

@@ -80,7 +80,7 @@ void CCEnergyWavefunction::form_df_ints(Options &options, int **cachelist, int *
     // We're done with the original AO basis integrals now
     Qao.reset();
 
-    double *htints = new double[nbf2];
+    auto *htints = new double[nbf2];
 
     /*
      * Set up the DPD machinery
@@ -107,8 +107,8 @@ void CCEnergyWavefunction::form_df_ints(Options &options, int **cachelist, int *
         aospaces.push_back(moinfo_.virtpi);
         aospaces.push_back(moinfo_.vir_sym);
     }
-    int *dforbspi = new int[moinfo_.nirreps];
-    int *dummyorbspi = new int[moinfo_.nirreps];
+    auto *dforbspi = new int[moinfo_.nirreps];
+    auto *dummyorbspi = new int[moinfo_.nirreps];
     int count = 0;
     for (int h = 0; h < moinfo_.nirreps; ++h) {
         dummyorbspi[h] = 0;
@@ -117,8 +117,8 @@ void CCEnergyWavefunction::form_df_ints(Options &options, int **cachelist, int *
         count += norb;
     }
     dummyorbspi[0] = 1;
-    int *dforbsym = new int[count];
-    int *dummyorbsym = new int[1];
+    auto *dforbsym = new int[count];
+    auto *dummyorbsym = new int[1];
     dummyorbsym[0] = 0;
     count = 0;
     for (int h = 0; h < moinfo_.nirreps; ++h)

psi4/src/psi4/cc/cceom/get_eom_params.cc

@@ -83,7 +83,7 @@ void get_eom_params(SharedWavefunction ref_wfn, Options &options) {
             size_t full_nirreps = old_pg->char_table().nirrep();
             if (options["ROOTS_PER_IRREP"].size() != full_nirreps)
                 throw PSIEXCEPTION("Input ROOTS_PER_IRREP array has the wrong dimensions");
-            int *temp_docc = new int[full_nirreps];
+            auto *temp_docc = new int[full_nirreps];
             for (int h = 0; h < full_nirreps; ++h) temp_docc[h] = options["ROOTS_PER_IRREP"][h].to_integer();
             map_irreps(temp_docc, old_pg, ref_wfn->molecule()->point_group());
             eom_params.states_per_irrep = new int[moinfo.nirreps];

psi4/src/psi4/dcft/dcft_density_UHF.cc

@@ -1995,7 +1995,7 @@ void DCFTSolver::compute_TPDM_trace() {
     opdm_trace += (aocc_tau_->trace() + bocc_tau_->trace() + avir_tau_->trace() + bvir_tau_->trace());
 
     // Compute deviations from N-representability
-    double N = (double)(nalpha_ + nbeta_);
+    auto N = (double)(nalpha_ + nbeta_);
     double opdm_dev = N - opdm_trace;
     double tpdm_dev = N * (N - 1.0) - tpdm_trace;
 

psi4/src/psi4/dcft/dcft_gradient_RHF.cc

@@ -439,15 +439,15 @@ void DCFTSolver::compute_ewdm_odc_RHF() {
     auto a_opdm = std::make_shared<Matrix>("MO basis OPDM (Alpha)", nirrep_, nmopi_, nmopi_);
 
     const int *alpha_corr_to_pitzer = _ints->alpha_corr_to_pitzer();
-    int *alpha_pitzer_to_corr = new int[nmo_];
+    auto *alpha_pitzer_to_corr = new int[nmo_];
     ::memset(alpha_pitzer_to_corr, '\0', nmo_ * sizeof(int));
 
     for (int n = 0; n < nmo_; ++n) {
         alpha_pitzer_to_corr[alpha_corr_to_pitzer[n]] = n;
     }
 
     const int *beta_corr_to_pitzer = _ints->beta_corr_to_pitzer();
-    int *beta_pitzer_to_corr = new int[nmo_];
+    auto *beta_pitzer_to_corr = new int[nmo_];
     ::memset(beta_pitzer_to_corr, '\0', nmo_ * sizeof(int));
 
     for (int n = 0; n < nmo_; ++n) {
@@ -553,10 +553,10 @@ void DCFTSolver::compute_ewdm_odc_RHF() {
     psio_->write_entry(PSIF_MO_OPDM, "MO-basis OPDM", (char *)a_qt[0], sizeof(double) * nmo_ * nmo_);
     psio_->close(PSIF_MO_OPDM, 1);
 
-    int *aocc_qt = new int[nalpha_];
-    int *bocc_qt = new int[nbeta_];
-    int *avir_qt = new int[navir_];
-    int *bvir_qt = new int[nbvir_];
+    auto *aocc_qt = new int[nalpha_];
+    auto *bocc_qt = new int[nbeta_];
+    auto *avir_qt = new int[navir_];
+    auto *bvir_qt = new int[nbvir_];
 
     int aocc_count = 0;
     int bocc_count = 0;

psi4/src/psi4/dcft/dcft_gradient_UHF.cc

@@ -3631,15 +3631,15 @@ void DCFTSolver::compute_ewdm_dc() {
     auto b_zia = std::make_shared<Matrix>("MO basis Orbital Response (Beta)", nirrep_, nmopi_, nmopi_);
 
     const int *alpha_corr_to_pitzer = _ints->alpha_corr_to_pitzer();
-    int *alpha_pitzer_to_corr = new int[nmo_];
+    auto *alpha_pitzer_to_corr = new int[nmo_];
     ::memset(alpha_pitzer_to_corr, '\0', nmo_ * sizeof(int));
 
     for (int n = 0; n < nmo_; ++n) {
         alpha_pitzer_to_corr[alpha_corr_to_pitzer[n]] = n;
     }
 
     const int *beta_corr_to_pitzer = _ints->beta_corr_to_pitzer();
-    int *beta_pitzer_to_corr = new int[nmo_];
+    auto *beta_pitzer_to_corr = new int[nmo_];
     ::memset(beta_pitzer_to_corr, '\0', nmo_ * sizeof(int));
 
     for (int n = 0; n < nmo_; ++n) {
@@ -3909,10 +3909,10 @@ void DCFTSolver::compute_ewdm_dc() {
     psio_->write_entry(PSIF_MO_OPDM, "MO-basis Beta OPDM", (char *)b_qt[0], sizeof(double) * nmo_ * nmo_);
     psio_->close(PSIF_MO_OPDM, 1);
 
-    int *aocc_qt = new int[nalpha_];
-    int *bocc_qt = new int[nbeta_];
-    int *avir_qt = new int[navir_];
-    int *bvir_qt = new int[nbvir_];
+    auto *aocc_qt = new int[nalpha_];
+    auto *bocc_qt = new int[nbeta_];
+    auto *avir_qt = new int[navir_];
+    auto *bvir_qt = new int[nbvir_];
 
     int aocc_count = 0;
     int bocc_count = 0;
@@ -4590,15 +4590,15 @@ void DCFTSolver::compute_ewdm_odc() {
     auto b_opdm = std::make_shared<Matrix>("MO basis OPDM (Beta)", nirrep_, nmopi_, nmopi_);
 
     const int *alpha_corr_to_pitzer = _ints->alpha_corr_to_pitzer();
-    int *alpha_pitzer_to_corr = new int[nmo_];
+    auto *alpha_pitzer_to_corr = new int[nmo_];
     ::memset(alpha_pitzer_to_corr, '\0', nmo_ * sizeof(int));
 
     for (int n = 0; n < nmo_; ++n) {
         alpha_pitzer_to_corr[alpha_corr_to_pitzer[n]] = n;
     }
 
     const int *beta_corr_to_pitzer = _ints->beta_corr_to_pitzer();
-    int *beta_pitzer_to_corr = new int[nmo_];
+    auto *beta_pitzer_to_corr = new int[nmo_];
     ::memset(beta_pitzer_to_corr, '\0', nmo_ * sizeof(int));
 
     for (int n = 0; n < nmo_; ++n) {
@@ -4780,10 +4780,10 @@ void DCFTSolver::compute_ewdm_odc() {
     psio_->write_entry(PSIF_MO_OPDM, "MO-basis Beta OPDM", (char *)b_qt[0], sizeof(double) * nmo_ * nmo_);
     psio_->close(PSIF_MO_OPDM, 1);
 
-    int *aocc_qt = new int[nalpha_];
-    int *bocc_qt = new int[nbeta_];
-    int *avir_qt = new int[navir_];
-    int *bvir_qt = new int[nbvir_];
+    auto *aocc_qt = new int[nalpha_];
+    auto *bocc_qt = new int[nbeta_];
+    auto *avir_qt = new int[navir_];
+    auto *bvir_qt = new int[nbvir_];
 
     int aocc_count = 0;
     int bocc_count = 0;

psi4/src/psi4/dcft/dcft_integrals_RHF.cc

@@ -292,10 +292,10 @@ void DCFTSolver::build_denominators_RHF() {
     dpdbuf4 D;
     dpdfile2 F;
 
-    double *aOccEvals = new double[nalpha_];
-    double *bOccEvals = new double[nbeta_];
-    double *aVirEvals = new double[navir_];
-    double *bVirEvals = new double[nbvir_];
+    auto *aOccEvals = new double[nalpha_];
+    auto *bOccEvals = new double[nbeta_];
+    auto *aVirEvals = new double[navir_];
+    auto *bVirEvals = new double[nbvir_];
     // Pick out the diagonal elements of the Fock matrix, making sure that they are in the order
     // used by the DPD library, i.e. starting from zero for each space and ordering by irrep
     int aOccCount = 0, aVirCount = 0;

psi4/src/psi4/dcft/dcft_integrals_UHF.cc

@@ -585,10 +585,10 @@ void DCFTSolver::build_denominators() {
     dpdbuf4 D;
     dpdfile2 F;
 
-    double *aOccEvals = new double[nalpha_];
-    double *bOccEvals = new double[nbeta_];
-    double *aVirEvals = new double[navir_];
-    double *bVirEvals = new double[nbvir_];
+    auto *aOccEvals = new double[nalpha_];
+    auto *bOccEvals = new double[nbeta_];
+    auto *aVirEvals = new double[navir_];
+    auto *bVirEvals = new double[nbvir_];
     // Pick out the diagonal elements of the Fock matrix, making sure that they are in the order
     // used by the DPD library, i.e. starting from zero for each space and ordering by irrep
     int aOccCount = 0, bOccCount = 0, aVirCount = 0, bVirCount = 0;

psi4/src/psi4/dcft/dcft_memory.cc

@@ -175,7 +175,7 @@ void DCFTSolver::init() {
     }
 
     // Store the AO overlap matrix
-    double *sArray = new double[ntriso_];
+    auto *sArray = new double[ntriso_];
     IWL::read_one(psio_.get(), PSIF_OEI, PSIF_SO_S, sArray, ntriso_, 0, 0, "outfile");
     ao_s_->set(sArray);
     delete[] sArray;

psi4/src/psi4/dcft/dcft_qc.cc

@@ -333,8 +333,8 @@ void DCFTSolver::form_idps() {
     ::memset(lookup_orbitals_, '\0', sizeof(int) * dim_orbitals_);
 
     // Temporary vectors containing gradient value and diagonal part of the Hessian for each IDP
-    double *grad = new double[dim_];
-    double *Hd = new double[dim_];
+    auto *grad = new double[dim_];
+    auto *Hd = new double[dim_];
 
     // Count the number of IDPs for orbital rotations (Alpha spin)
     // The minus sign in the gradient takes into account the sign of the g vector in the N-R equations: dX H = -g
@@ -2072,7 +2072,7 @@ void DCFTSolver::run_davidson() {
         G->diagonalize(Evecs, Evals, ascending);
 
         // Define the eigenvectors to be positive to make sure the phase doesn't change
-        double *ones = new double[b_dim_];
+        auto *ones = new double[b_dim_];
         for (int i = 0; i < b_dim_; ++i) ones[i] = 1.0;
         double **Evecs_p = Evecs->pointer();
         for (int k = 0; k < b_dim_; ++k) {
@@ -2166,8 +2166,8 @@ void DCFTSolver::run_davidson() {
         double value = Evals->get(k);
         outfile->Printf("\t %10.6f \n", value);
         if (value < 0.0) {
-            double *max_values = new double[values_to_print + 1];
-            int *max_values_idp = new int[values_to_print + 1];
+            auto *max_values = new double[values_to_print + 1];
+            auto *max_values_idp = new int[values_to_print + 1];
             int stored = 0;
 
             double norm = 0.0;

psi4/src/psi4/dcft/dcft_sort_mo_tpdm.cc

@@ -157,7 +157,7 @@ void DCFTSolver::presort_mo_tpdm_AB() {
                 int q = _ints->alpha_corr_to_pitzer()[(int)lblptr[labelIndex++]];
                 int r = _ints->alpha_corr_to_pitzer()[(int)lblptr[labelIndex++]];
                 int s = _ints->alpha_corr_to_pitzer()[(int)lblptr[labelIndex++]];
-                double value = (double)valptr[index];
+                auto value = (double)valptr[index];
                 dpdFiller(p, q, r, s, value);
             }               /* end loop through current buffer */
         } while (!lastbuf); /* end loop over reading buffers */
@@ -310,7 +310,7 @@ void DCFTSolver::presort_mo_tpdm_AA() {
                 int q = _ints->alpha_corr_to_pitzer()[(int)lblptr[labelIndex++]];
                 int r = _ints->alpha_corr_to_pitzer()[(int)lblptr[labelIndex++]];
                 int s = _ints->alpha_corr_to_pitzer()[(int)lblptr[labelIndex++]];
-                double value = (double)valptr[index];
+                auto value = (double)valptr[index];
                 dpdFiller(p, q, r, s, value);
 
             }               /* end loop through current buffer */

psi4/src/psi4/detci/ciwave.cc

@@ -258,12 +258,12 @@ void CIWavefunction::orbital_locations(const std::string& orbitals, int* start,
 
 SharedMatrix CIWavefunction::get_orbitals(const std::string& orbital_name) {
     /// Figure out orbital positions
-    int* start = new int[nirrep_];
-    int* end = new int[nirrep_];
+    auto* start = new int[nirrep_];
+    auto* end = new int[nirrep_];
 
     orbital_locations(orbital_name, start, end);
 
-    int* spread = new int[nirrep_];
+    auto* spread = new int[nirrep_];
     for (int h = 0; h < nirrep_; h++) {
         spread[h] = end[h] - start[h];
     }
@@ -286,12 +286,12 @@ SharedMatrix CIWavefunction::get_orbitals(const std::string& orbital_name) {
 
 void CIWavefunction::set_orbitals(const std::string& orbital_name, SharedMatrix orbitals) {
     /// Figure out orbital positions
-    int* start = new int[nirrep_];
-    int* end = new int[nirrep_];
+    auto* start = new int[nirrep_];
+    auto* end = new int[nirrep_];
 
     orbital_locations(orbital_name, start, end);
 
-    int* spread = new int[nirrep_];
+    auto* spread = new int[nirrep_];
     for (int h = 0; h < nirrep_; h++) {
         spread[h] = end[h] - start[h];
     }
@@ -311,8 +311,8 @@ void CIWavefunction::set_orbitals(const std::string& orbital_name, SharedMatrix
 
 Dimension CIWavefunction::get_dimension(const std::string& orbital_name) {
     /// Figure out orbital positions
-    int* start = new int[nirrep_];
-    int* end = new int[nirrep_];
+    auto* start = new int[nirrep_];
+    auto* end = new int[nirrep_];
     orbital_locations(orbital_name, start, end);
 
     Dimension dim = Dimension(nirrep_);

psi4/src/psi4/detci/compute_mpn.cc

@@ -403,7 +403,7 @@ void CIWavefunction::mpn_generator(CIvect &Hd) {
             else {
                 std::string str = std::to_string(13);
                 str += " vector norm = ";
-                char *str2 = new char[25];
+                auto *str2 = new char[25];
                 sprintf(str2, "%20.15lf", cvec_norm[k - 1]);
                 str += str2;
                 str += " < ";
@@ -427,7 +427,7 @@ void CIWavefunction::mpn_generator(CIvect &Hd) {
                 else {
                     std::string str = std::to_string(13);
                     str += " vector norm = ";
-                    char *str2 = new char[25];
+                    auto *str2 = new char[25];
                     sprintf(str2, "%20.15lf", cvec_norm[k - 1]);
                     str += str2;
                     str += " < ";

psi4/src/psi4/detci/diag_h.cc

@@ -114,7 +114,7 @@ int CIWavefunction::diag_h(double conv_e, double conv_rms) {
 
         // Write evecs to Dvec
         evals = init_array(nroots);
-        double *tmp_buff = new double[size];
+        auto *tmp_buff = new double[size];
         double **evecsp = evecs->pointer();
         double *evals_vp = evals_v->pointer();
         for (size_t root = 0; root < nroots; root++) {

psi4/src/psi4/detci/ints.cc

@@ -624,7 +624,7 @@ void CIWavefunction::read_dpd_ci_ints() {
     // => Read one electron integrals <= //
     // Build temporary desired arrays
     int nmotri_full = (CalcInfo_->nmo * (CalcInfo_->nmo + 1)) / 2;
-    double* tmp_onel_ints = new double[nmotri_full];
+    auto* tmp_onel_ints = new double[nmotri_full];
 
     // Read one electron integrals
     iwl_rdone(PSIF_OEI, PSIF_MO_FZC, tmp_onel_ints, nmotri_full, 0, (print_ > 4), "outfile");

psi4/src/psi4/detci/params.cc

@@ -643,7 +643,7 @@ void CIWavefunction::get_parameters(Options &options) {
     }
     if (junk <= 0.0) {
         std::string str = "Error: AVERAGE WEIGHTS add up to ";
-        char *str2 = new char[25];
+        auto *str2 = new char[25];
         sprintf(str2, "%20.15lf", junk);
         str += str2;
         delete[] str2;

psi4/src/psi4/dfmp2/mp2.cc

@@ -87,7 +87,7 @@ void DFMP2::compute_opdm_and_nos(const SharedMatrix Dnosym, SharedMatrix Dso, Sh
     // Now, copy over the full matrix, whenever nonzero columns are
     for (int h = 0; h < nirrep_; ++h) {
         if (nsopi_[h] == 0) continue;
-        double* CStemp = new double[nsopi_[h]];
+        auto* CStemp = new double[nsopi_[h]];
         double** pC1 = SO_c1NO->pointer(h);
         double** Smat = S_->pointer(h);
         int symcol = 0;