Switch MSVC to LLVM compiler for Windows builds (#1264)

* Switch MSVC to LLVM compiler

* Fix compilation of core

* Fix compilation of adc

* Fix compilation of ccdensity

* Fix compilation of ccenergy

* Fix compilation of ccresponse

* Fix compilation of cctriples

* Fix compilation of libfock

* Fix compilation of libmints

* Fix compilation of libqt

* Fix compilation of libtrans

* Fix compilation of mrcc

* Fix compilation of occ

* Fix compilation of optking

* Fix compilation of psimrcc

* Update passing Windows tests

appveyor.yml

@@ -13,6 +13,7 @@ install:
   - conda config --set always_yes yes
   - conda create --channel conda-forge
                  --name %CONDA_ENV%
+                 cmake
                  deepdiff
                  intel-openmp=2018.0.3
                  mkl-devel=2018.0.3
@@ -27,19 +28,16 @@ install:
   - conda list
 
 before_build:
-  - call "C:\Program Files\Microsoft SDKs\Windows\v7.1\Bin\SetEnv.cmd" /x64
   - call "C:\Program Files (x86)\Microsoft Visual Studio 14.0\VC\vcvarsall.bat" x86_amd64
   - set SOURCE_FOLDER=%APPVEYOR_BUILD_FOLDER%
   - set BUILD_FOLDER=%SOURCE_FOLDER%\build
   - set INSTALL_FOLDER=%SOURCE_FOLDER%\install
   - mkdir %BUILD_FOLDER% & cd %BUILD_FOLDER%
-  # TODO fix OpenMP
   - cmake -G Ninja
           -DCMAKE_BUILD_TYPE=%CONFIGURATION%
           -DCMAKE_INSTALL_PREFIX=%INSTALL_FOLDER%
-          -DCMAKE_C_FLAGS="/wd4018 /wd4101 /wd4996"
-          -DCMAKE_CXX_FLAGS="/wd4251 /wd4267"
-          -DENABLE_OPENMP=OFF
+          -DCMAKE_C_COMPILER=clang-cl
+          -DCMAKE_CXX_COMPILER=clang-cl
           -DENABLE_XHOST=OFF
           -DMAX_AM_ERI=5
           %SOURCE_FOLDER%
@@ -74,11 +72,9 @@ test_script:
   #
   # Failling tests:
   #     ci-property
-  #     sapt-dft1 sapt1 tu5-sapt
-  #     pywrap-db1
   #
   - ctest --build-config %CONFIGURATION%
-          --exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
+          --exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property)$"
           --label-regex quick
           --output-on-failure
           --parallel %NUMBER_OF_PROCESSORS%
@@ -87,7 +83,7 @@ after_test:
   # Run failling tests, but their results are ignored
   # TODO fix the tests
   - ctest --build-config %CONFIGURATION%
-          --tests-regex "^(ci-property|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
+          --tests-regex "^(ci-property)$"
           --output-on-failure
           --parallel %NUMBER_OF_PROCESSORS% & exit 0
   - python %INSTALL_FOLDER%\bin\psi4 --test & exit 0

psi4/src/core.cc

@@ -224,14 +224,16 @@ void py_reopen_outfile() {
     if (outfile_name == "stdout") {
         // outfile = stdout;
     } else {
-        outfile = std::make_shared<PsiOutStream>(outfile_name, std::ostream::app);
+        auto mode =  std::ostream::app;
+        outfile = std::make_shared<PsiOutStream>(outfile_name, mode);
         if (!outfile) throw PSIEXCEPTION("Psi4: Unable to reopen output file.");
     }
 }
 
 void py_be_quiet() {
     py_close_outfile();
-    outfile = std::make_shared<PsiOutStream>("/dev/null", std::ostream::app);
+    auto mode = std::ostream::app;
+    outfile = std::make_shared<PsiOutStream>("/dev/null", mode);
     if (!outfile) throw PSIEXCEPTION("Psi4: Unable to redirect output to /dev/null.");
 }
 
@@ -1219,11 +1221,13 @@ PYBIND11_MODULE(core, core) {
     core.def("opt_clean", py_psi_opt_clean, "Cleans up the optimizer's scratch files.");
     core.def("get_options", py_psi_get_options, py::return_value_policy::reference, "Get options");
     core.def("set_output_file", [](const std::string ofname) {
-        outfile = std::make_shared<PsiOutStream>(ofname, std::ostream::trunc);
+        auto mode = std::ostream::trunc;
+        outfile = std::make_shared<PsiOutStream>(ofname, mode);
         outfile_name = ofname;
     });
     core.def("set_output_file", [](const std::string ofname, bool append) {
-        outfile = std::make_shared<PsiOutStream>(ofname, (append ? std::ostream::app : std::ostream::trunc));
+        auto mode = append ? std::ostream::app : std::ostream::trunc;
+        outfile = std::make_shared<PsiOutStream>(ofname, mode);
         outfile_name = ofname;
     });
     core.def("get_output_file", []() { return outfile_name; });

psi4/src/psi4/adc/diagonalize.cc

@@ -74,7 +74,8 @@ void ADCWfn::rhf_diagonalize(int irrep, int num_root, bool first, double omega_i
     for (int I = 0; I < rpi_[irrep]; I++) lambda_o[I] = omega_guess_->get(irrep, I);
     shift_denom4(irrep, omega_in);
 
-    auto printer = std::make_shared<PsiOutStream>("iter.dat", std::ostream::app);
+    auto mode = std::ostream::app;
+    auto printer = std::make_shared<PsiOutStream>("iter.dat", mode);
 
     timer_on("SEM");
     while (converged < rpi_[irrep] && iter < sem_max_) {

psi4/src/psi4/cc/ccdensity/densgrid_RHF.cc

@@ -208,7 +208,8 @@ void densgrid_RHF(std::shared_ptr<Wavefunction> wfn, Options &options) {
     int zsteps = (int)((zmax - zmin) / step_size + 1);
 
     // Prep .dx file
-    auto printer = std::make_shared<PsiOutStream>("density.dx", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("density.dx", mode);
     printer->Printf("#  Output from Psi4 calculation\n");
     printer->Printf("#  Electronic density (in e/ang^3) for: \n");
     printer->Printf("object 1 class gridpositions counts %d %d %d\n", xsteps, ysteps, zsteps);
@@ -255,7 +256,8 @@ void densgrid_RHF(std::shared_ptr<Wavefunction> wfn, Options &options) {
     printer->Printf("\n");
     printer->Printf("end");
 
-    auto printer2 = std::make_shared<PsiOutStream>("molecule.dx", std::ostream::trunc);
+    auto mode2 = std::ostream::trunc;
+    auto printer2 = std::make_shared<PsiOutStream>("molecule.dx", mode2);
 
     printer2->Printf("%d\n", molecule->natom());
     printer2->Printf("Initial atomic coordinates\n");

psi4/src/psi4/cc/ccenergy/analyze.cc

@@ -57,7 +57,8 @@ void CCEnergyWavefunction::analyze() {
     max = 9;
     min = 0;
     width = (max - min) / (num_div);
-    auto printer = std::make_shared<PsiOutStream>("tamps.dat", std::ostream::app);
+    auto mode = std::ostream::app;
+    auto printer = std::make_shared<PsiOutStream>("tamps.dat", mode);
     amp_array = init_array(num_div);
 
     nvir = moinfo_.virtpi[0];
@@ -111,7 +112,8 @@ void CCEnergyWavefunction::analyze() {
     max = 2;
     min = -5;
     width = (max - min) / (num_div);
-    auto printer2 = std::make_shared<PsiOutStream>("t1amps.dat", std::ostream::app);
+    auto mode2 = std::ostream::app;
+    auto printer2 = std::make_shared<PsiOutStream>("t1amps.dat", mode2);
     amp_array = init_array(num_div);
 
     global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tIA");

psi4/src/psi4/cc/ccresponse/analyze.cc

@@ -66,7 +66,8 @@ void analyze(const char *pert, int irrep, double omega) {
     width = (max - min) / (num_div);
 
     sprintf(lbl, "X_%s_%5.3f", pert, omega);
-    auto printer = std::make_shared<PsiOutStream>(lbl, std::ostream::app);
+    auto mode = std::ostream::app;
+    auto printer = std::make_shared<PsiOutStream>(lbl, mode);
     // ffile(&efile, lbl, 1);
     amp_array = init_array(num_div);
 
@@ -124,7 +125,8 @@ void analyze(const char *pert, int irrep, double omega) {
     width = (max - min) / (num_div);
 
     sprintf(lbl, "X1_%s_%5.3f", pert, omega);
-    auto printer2 = std::make_shared<PsiOutStream>(lbl, std::ostream::app);
+    auto mode2 = std::ostream::app;
+    auto printer2 = std::make_shared<PsiOutStream>(lbl, mode2);
     // ffile(&efile, lbl, 1);
     amp_array = init_array(num_div);
 

psi4/src/psi4/cc/ccresponse/scatter.cc

@@ -189,7 +189,8 @@ void scatter(std::shared_ptr<Molecule> molecule, Options &options, double step,
 
     // Write Out the Tensor Derivatives to File tender.dat //
     // Outfile derivs("tender.dat", "w");
-    auto derivs = std::make_shared<PsiOutStream>("tender.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto derivs = std::make_shared<PsiOutStream>("tender.dat", mode);
     derivs->Printf("******************************************************\n");
     derivs->Printf("**********                                  **********\n");
     derivs->Printf("**********        TENSOR DERIVATIVES        **********\n");

psi4/src/psi4/cc/cctriples/ET_RHF.cc

@@ -151,7 +151,8 @@ double ET_RHF() {
         global_dpd_->buf4_mat_irrep_init(&Dints, h);
         global_dpd_->buf4_mat_irrep_rd(&Dints, h);
     }
-    auto printer = std::make_shared<PsiOutStream>("ijk.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("ijk.dat", mode);
     // ffile(&ijkfile,"ijk.dat", 0);
 
     /* each thread gets its own F buffer to assign memory and read blocks

psi4/src/psi4/cc/cctriples/ET_UHF_AAA.cc

@@ -123,7 +123,8 @@ double ET_UHF_AAA() {
                         }
                     }
                 }
-    auto printer = std::make_shared<PsiOutStream>("ijk.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("ijk.dat", mode);
     // ffile(&ijkfile,"ijk.dat", 0);
     printer->Printf("Spin Case: AAA\n");
     printer->Printf("Number of IJK combintions: %d\n", nijk);

psi4/src/psi4/cc/cctriples/ET_UHF_AAB.cc

@@ -169,7 +169,8 @@ double ET_UHF_AAB() {
                         }
                     }
                 }
-    auto printer = std::make_shared<PsiOutStream>("ijk.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("ijk.dat", mode);
     // ffile(&ijkfile,"ijk.dat",0);
     printer->Printf("Spin Case: AAB\n");
     printer->Printf("Number of IJK combintions: %d\n", nijk);

psi4/src/psi4/cc/cctriples/ET_UHF_ABB.cc

@@ -168,7 +168,8 @@ double ET_UHF_ABB() {
                         }
                     }
                 }
-    auto printer = std::make_shared<PsiOutStream>("ijk.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("ijk.dat", mode);
     // ffile(&ijkfile,"ijk.dat",0);
     printer->Printf("Spin Case: ABB\n");
     printer->Printf("Number of IJK combintions: %d\n", nijk);

psi4/src/psi4/cc/cctriples/ET_UHF_BBB.cc

@@ -122,7 +122,8 @@ double ET_UHF_BBB() {
                         }
                     }
                 }
-    auto printer = std::make_shared<PsiOutStream>("ijk.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("ijk.dat", mode);
     // ffile(&ijkfile,"ijk.dat",0);
     printer->Printf("Spin Case: BBB\n");
     printer->Printf("Number of IJK combintions: %d\n", nijk);

psi4/src/psi4/cc/cctriples/EaT_RHF.cc

@@ -129,7 +129,8 @@ double EaT_RHF() {
         global_dpd_->buf4_mat_irrep_init(&Dints, h);
         global_dpd_->buf4_mat_irrep_rd(&Dints, h);
     }
-    auto printer = std::make_shared<PsiOutStream>("ijk.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("ijk.dat", mode);
     // ffile(&ijkfile,"ijk.dat", 0);
 
     /* each thread gets its own F buffer to assign memory and read blocks

psi4/src/psi4/libfock/DirectJK.cc

@@ -578,7 +578,8 @@ void DirectJK::build_JK(std::vector<std::shared_ptr<TwoBodyAOInt> >& ints,
     }
 
     if (bench_) {
-       auto printer = std::make_shared<PsiOutStream>("bench.dat",std::ostream::app);
+        auto mode = std::ostream::app;
+        auto printer = std::make_shared<PsiOutStream>("bench.dat", mode);
         size_t ntri = nshell * (nshell + 1L) / 2L;
         size_t possible_shells = ntri * (ntri + 1L) / 2L;
         printer->Printf( "Computed %20zu Shell Quartets out of %20zu, (%11.3E ratio)\n", computed_shells, possible_shells, computed_shells / (double) possible_shells);

psi4/src/psi4/libfock/cubature.cc

@@ -4448,7 +4448,8 @@ void OctreeGridBlocker::block()
     int index = 0;
     int unique_block = 0;
     if (bench_) {
-       printer=std::make_shared<PsiOutStream>("finished_blocks.dat",std::ostream::app);
+       auto mode = std::ostream::app;
+       printer = std::make_shared<PsiOutStream>("finished_blocks.dat", mode);
         //outfile->Printf(fh_blocks, "#  %4s %15s %15s %15s %15s\n", "ID", "X", "Y", "Z", "W");
     }
     for (size_t A = 0; A < completed_tree.size(); A++) {
@@ -4487,7 +4488,8 @@ void OctreeGridBlocker::block()
     }
 
     if (bench_) {
-       printer=std::make_shared<PsiOutStream>("extents.dat",std::ostream::app);
+        auto mode = std::ostream::app;
+        printer = std::make_shared<PsiOutStream>("extents.dat", mode);
         //FILE* fh_extents = fopen("extents.dat","w");
         //outfile->Printf(fh_extents,"    %4s %15s %15s %15s %15s\n","ID","X","Y","Z","R");
         std::shared_ptr<BasisSet> basis = extents_->basis();
@@ -4504,7 +4506,8 @@ void OctreeGridBlocker::block()
         for (int i = 2; i < 20; i++) {
             std::stringstream ss;
             ss << "extents" << i << ".dat";
-            printer=std::make_shared<PsiOutStream>(ss.str(),std::ostream::app);
+            auto mode = std::ostream::app;
+            printer = std::make_shared<PsiOutStream>(ss.str(), mode);
             //FILE* fh_extents = fopen(ss.str().c_str(),"w");
             //outfile->Printf(fh_extents,"    %4s %15s %15s %15s %15s\n","ID","X","Y","Z","R");
             extents_->set_delta(pow(10.0,-i));

psi4/src/psi4/libmints/benchmark.cc

@@ -1559,7 +1559,8 @@ void benchmark_math(double min_time) {
     ops.push_back("fabs");
 
     // In case the compiler gets awesome
-    auto printer = std::make_shared<PsiOutStream>("dump.dat", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("dump.dat", mode);
 
 #define LOOP_SIZE 10000
 #define UNROLL_SIZE 10

psi4/src/psi4/libmints/matrix.cc

@@ -2841,8 +2841,8 @@ void Matrix::save(const std::string &filename, bool append, bool saveLowerTriang
     if (symmetry_ && saveLowerTriangle)
         throw PSIEXCEPTION("Matrix::save: Unable to save lower triangle for non-totally symmetric matrix.");
 
-    std::shared_ptr<psi::PsiOutStream> printer =
-        std::make_shared<PsiOutStream>(filename, (append ? std::ostream::app : std::ostream::trunc));
+    auto mode = append ? std::ostream::app : std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>(filename, mode);
     printer->Printf("%s\n", name_.c_str());
     printer->Printf("symmetry %d\n", symmetry_);
 

psi4/src/psi4/libmints/molecule.cc

@@ -1246,7 +1246,8 @@ void Molecule::print_out_of_planes() const {
 void Molecule::save_xyz_file(const std::string &filename, bool save_ghosts) const {
     double factor = (units_ == Angstrom ? 1.0 : pc_bohr2angstroms);
 
-    auto printer = std::make_shared<PsiOutStream>(filename, std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>(filename, mode);
 
     int N = natom();
     if (!save_ghosts) {

psi4/src/psi4/libmints/writer.cc

@@ -49,7 +49,8 @@ MoldenWriter::MoldenWriter(std::shared_ptr<Wavefunction> wavefunction) : wavefun
 void MoldenWriter::write(const std::string &filename, std::shared_ptr<Matrix> Ca, std::shared_ptr<Matrix> Cb,
                          std::shared_ptr<Vector> Ea, std::shared_ptr<Vector> Eb, std::shared_ptr<Vector> OccA,
                          std::shared_ptr<Vector> OccB, bool dovirtual) {
-    auto printer = std::make_shared<PsiOutStream>(filename, std::ostream::app);
+    auto mode = std::ostream::app;
+    auto printer = std::make_shared<PsiOutStream>(filename, mode);
 
     int atom;
 
@@ -598,7 +599,8 @@ void NBOWriter::write(const std::string &filename) {
 
     MintsHelper helper(wavefunction_->basisset(), wavefunction_->options(), 0);
     SharedMatrix sotoao = helper.petite_list()->sotoao();
-    auto printer = std::make_shared<PsiOutStream>(filename, std::ostream::app);
+    auto mode = std::ostream::app;
+    auto printer = std::make_shared<PsiOutStream>(filename, mode);
 
     // Get the basis set and molecule from the wavefuntion
     BasisSet &basisset = *wavefunction_->basisset().get();

psi4/src/psi4/libqt/dx_write.cc

@@ -188,7 +188,8 @@ void dx_write(std::shared_ptr<Wavefunction> wfn, Options &options, double **D) {
     int zsteps = (int)((zmax - zmin) / step_size + 1);
 
     // Prep .dx file
-    auto printer = std::make_shared<PsiOutStream>("density.dx", std::ostream::app);
+    auto mode = std::ostream::app;
+    auto printer = std::make_shared<PsiOutStream>("density.dx", mode);
     printer->Printf("#  Output from Psi4 calculation\n");
     printer->Printf("#  Electronic density (in e/ang^3) for: \n");
     printer->Printf("object 1 class gridpositions counts %d %d %d\n", xsteps, ysteps, zsteps);

psi4/src/psi4/libqt/timer.cc

@@ -1010,7 +1010,8 @@ void timer_done(void) {
     gethostname(host, 40);
 
     /* Dump the timing data to timer.dat and free the timers */
-    auto printer = std::make_shared<PsiOutStream>("timer.dat", std::ostream::app);
+    auto mode = std::ostream::app;
+    auto printer = std::make_shared<PsiOutStream>("timer.dat", mode);
     printer->Printf("\n");
     printer->Printf("Host: %s\n", host);
     free(host);

psi4/src/psi4/libtrans/fcidump_helper.cc

@@ -52,7 +52,8 @@ void fcidump_tei_helper(int nirrep, bool restricted, std::map<std::string, int>
                         std::string fname) {
     outfile->Printf("Writing TEI integrals in FCIDUMP format to " + fname + "\n");
     // Append to the file created by the fcidump function Python-side
-    auto intdump = std::make_shared<PsiOutStream>(fname.c_str(), std::ostream::app);
+    auto mode = std::ostream::app;
+    auto intdump = std::make_shared<PsiOutStream>(fname.c_str(), mode);
 
     // Use the IntegralTransform object's DPD instance, for convenience
     dpd_set_default(DPD_info["instance_id"]);

psi4/src/psi4/mrcc/mrcc.cc

@@ -694,7 +694,8 @@ PsiReturnType mrcc_generate_input(SharedWavefunction ref_wfn, Options &options,
 
     outfile->Printf("\n");
     // FILE* fort55 = fopen("fort.55", "w");
-    auto printer = std::make_shared<PsiOutStream>("fort.55", std::ostream::trunc);
+    auto mode = std::ostream::trunc;
+    auto printer = std::make_shared<PsiOutStream>("fort.55", mode);
     printer->Printf("%22d%22d\n", nbf, nelectron);
 
     // Print out orbital symmetries
@@ -913,7 +914,8 @@ PsiReturnType mrcc_generate_input(SharedWavefunction ref_wfn, Options &options,
     for (int h = 0; h < nirrep; ++h)
         for (int n = 0; n < active_socc[h]; ++n) symm ^= h;
     symm += 1;  // stupid 1 based fortran
-    printer = std::make_shared<PsiOutStream>("fort.56", std::ostream::trunc);
+    auto mode2 = std::ostream::trunc;
+    printer = std::make_shared<PsiOutStream>("fort.56", mode2);
     // FILE* fort56 = fopen("fort.56", "w");
     printer->Printf("%6d%6d%6d%6d%6d      0     0%6d     0%6d%6d%6d%6d      0      0%6d     0     0    0.00    0%6lu\n",
                     exlevel,                                         // # 1

psi4/src/psi4/occ/arrays.cc

@@ -118,8 +118,9 @@ void Array1d::print()
 
 void Array1d::print(std::string out_fname)
 {
-   std::shared_ptr<psi::PsiOutStream> printer=(out_fname=="outfile"?outfile:
-         std::make_shared<PsiOutStream>(out_fname,std::ostream::app));
+  auto mode = std::ostream::app;
+  auto printer = out_fname == "outfile" ? outfile
+                                        : std::make_shared<PsiOutStream>(out_fname, mode);
   if (name_.length()) printer->Printf( "\n ## %s ##\n", name_.c_str());
   for (int p=0; p<dim1_; p++){
     printer->Printf(" %3d %10.7f \n",p,A1d_[p]);
@@ -402,8 +403,9 @@ void Array2d::print()
 
 void Array2d::print(std::string out_fname)
 {
-   std::shared_ptr<psi::PsiOutStream> printer=(out_fname=="outfile"?outfile:
-         std::make_shared<PsiOutStream>(out_fname,std::ostream::app));
+  auto mode = std::ostream::app;
+  auto printer = out_fname=="outfile" ? outfile
+                                      : std::make_shared<PsiOutStream>(out_fname, mode);
   if (name_.length()) printer->Printf( "\n ## %s ##\n", name_.c_str());
   print_mat(A2d_,dim1_,dim2_,out_fname);
 }//