update file names in 08_EXX example

Author: mohanchen

source/module_io/read_wfc_lcao.cpp

@@ -261,10 +261,13 @@ void ModuleIO::restart_from_file(const std::string& out_dir, // hard-code the fi
     assert(gamma_only || multi_k);
     const std::string flowf_prefix = gamma_only ? "WFC_GAMMA" : "WFC_NAO_K";
     // MPI-related variables init
-    int iproc;
+    int iproc=0;
+
     MPI_Comm_rank(p2d.comm(), &iproc);
     // then start
     int nbands_ = -1, nbasis_ = -1;
+
+    // in LCAO, nks == nkstot
     for (int ik = 0; ik < nks; ik++)
     {
         // check existence of file
@@ -280,28 +283,36 @@ void ModuleIO::restart_from_file(const std::string& out_dir, // hard-code the fi
         std::vector<double> ekb_;
         std::vector<double> occ_;
         ModuleBase::Vector3<double> kvec;
-        double wk_;
+        double wk_ = 0.0;
+
         if (iproc == 0) // only one rank is needed to read the global lowf, ekb, ...
         {
-            int ik_;
+            int ik_ = 0;
             read_abacus_lowf(flowf, ik_, kvec, nbands, nbasis, lowf_glb, ekb_, occ_, wk_);
+
             assert(ik_ == ik + 1);                      // check the consistency of ik
             assert(nbands == nbands_ || nbands_ == -1); // check the consistency of nbands
             assert(nbasis == nbasis_ || nbasis_ == -1); // check the consistency of nbasis
+
             nbands_ = (nbands_ == -1) ? nbands : nbands_;
             nbasis_ = (nbasis_ == -1) ? nbasis : nbasis_;
+
             ekb.insert(ekb.end(), ekb_.begin(), ekb_.end());
             occ.insert(occ.end(), occ_.begin(), occ_.end());
             wk.push_back(wk_);
             kvec_c.push_back(kvec);
         }
+
         MPI_Barrier(p2d.comm()); // wait for finishing the reading task
+
         // scatter the lowf_glb to lowf_loc
         Parallel_2D p2d_glb;
         Parallel_Common::bcast_int(nbands);
         Parallel_Common::bcast_int(nbasis);
+
         p2d_glb.init(nbasis, nbands, std::max(nbasis, nbands), p2d.comm()); // in the same comm world
         lowf_loc_k.resize(p2d.nrow * p2d.ncol);
+
         Cpxgemr2d(nbasis,
                   nbands,
                   lowf_glb.data(),
@@ -336,6 +347,8 @@ void ModuleIO::restart_from_file(const std::string& out_dir, // hard-code the fi
         Parallel_Common::bcast_double(kvec_c[ik].z);
     }
 }
+
+
 // instantiate the template function
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const Parallel_2D& p2d,
@@ -347,6 +360,7 @@ template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           std::vector<double>& occ,
                                           std::vector<ModuleBase::Vector3<double>>& kvec_c,
                                           std::vector<double>& wk);
+
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const Parallel_2D& p2d,
                                           const int& nks,
@@ -357,6 +371,7 @@ template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           std::vector<double>& occ,
                                           std::vector<ModuleBase::Vector3<double>>& kvec_c,
                                           std::vector<double>& wk);
+
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const Parallel_2D& p2d,
                                           const int& nks,
@@ -367,6 +382,7 @@ template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           std::vector<double>& occ,
                                           std::vector<ModuleBase::Vector3<double>>& kvec_c,
                                           std::vector<double>& wk);
+
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const Parallel_2D& p2d,
                                           const int& nks,
@@ -434,6 +450,7 @@ void ModuleIO::restart_from_file(const std::string& out_dir, // hard-code the fi
     assert(occ.size() == nks * nbands);
     assert(lowf.size() == nks * nbands * nbasis);
 }
+
 // instantiate the template function
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const int& nks,
@@ -444,6 +461,7 @@ template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           std::vector<double>& occ,
                                           std::vector<ModuleBase::Vector3<double>>& kvec_c,
                                           std::vector<double>& wk);
+
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const int& nks,
                                           int& nbands,
@@ -453,6 +471,7 @@ template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           std::vector<double>& occ,
                                           std::vector<ModuleBase::Vector3<double>>& kvec_c,
                                           std::vector<double>& wk);
+
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const int& nks,
                                           int& nbands,
@@ -462,6 +481,7 @@ template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           std::vector<double>& occ,
                                           std::vector<ModuleBase::Vector3<double>>& kvec_c,
                                           std::vector<double>& wk);
+
 template void ModuleIO::restart_from_file(const std::string& out_dir,
                                           const int& nks,
                                           int& nbands,

source/module_io/read_wfc_lcao.h

@@ -7,6 +7,7 @@
 #include <complex>
 #include <string>
 #include <vector>
+
 #ifdef __MPI
 // parallelization
 #include "module_base/scalapack_connector.h"
@@ -110,4 +111,4 @@ void restart_from_file(const std::string& out_dir, // hard-code the file name to
                        std::vector<double>& occ, std::vector<ModuleBase::Vector3<double>>& kvec_c,
                        std::vector<double>& wk);
 } // namespace ModuleIO
-#endif
+#endif

source/module_io/test/read_wfc_lcao_test.cpp

@@ -28,7 +28,7 @@ TEST(ReadWfcLcaoTest, ReadAbacusLowfComplex)
     double wk = -1.0;
 
     // first test
-    std::string flowf = "./support/WFC_NAO_K1.txt";
+    std::string flowf = "./support/wfs1k1_nao.txt";
     ModuleIO::read_abacus_lowf(flowf, ik, kvec_c, nbands, nbasis, lowf, ekb, occ, wk);
     EXPECT_EQ(1, ik);
     EXPECT_EQ(3, nbands);
@@ -59,7 +59,7 @@ TEST(ReadWfcLcaoTest, ReadAbacusLowfComplex)
     EXPECT_NEAR(lowf[62].real(), 1.82648757e-03, 1e-7);
     EXPECT_NEAR(lowf[62].imag(), -2.11799886e-03, 1e-7);
     // test reuse, expect to overwrite the previous values
-    flowf = "./support/WFC_NAO_K2.txt";
+    flowf = "./support/wfs1k2_nao.txt";
     ModuleIO::read_abacus_lowf(flowf, ik, kvec_c, nbands, nbasis, lowf, ekb, occ, wk);
     EXPECT_EQ(2, ik);
     EXPECT_EQ(3, nbands);
@@ -90,7 +90,7 @@ TEST(ReadWfcLcaoTest, ReadAbacusLowfComplex)
     EXPECT_NEAR(lowf[62].real(), -1.15158489e-03, 1e-7);
     EXPECT_NEAR(lowf[62].imag(), -1.79940038e-03, 1e-7);
     // test reuse, the second time
-    flowf = "./support/WFC_NAO_K3.txt";
+    flowf = "./support/wfs1k3_nao.txt";
     ModuleIO::read_abacus_lowf(flowf, ik, kvec_c, nbands, nbasis, lowf, ekb, occ, wk);
     EXPECT_EQ(3, ik);
     EXPECT_EQ(3, nbands);
@@ -328,7 +328,7 @@ TEST(ReadWfcLcaoTest, ReadAbacusLowfReal)
     double wk = -1.0; // should be overwritten to 1.0
 
     // first test
-    const std::string flowf = "./support/WFC_NAO_GAMMA1.txt";
+    const std::string flowf = "./support/wfs2_nao.txt";
     ModuleIO::read_abacus_lowf(flowf, ik, kvec_c, nbands, nbasis, lowf, ekb, occ, wk);
     EXPECT_EQ(0, ik);
     EXPECT_EQ(3, nbands);
@@ -680,7 +680,7 @@ TEST(ReadWfcLcaoTest, RestartFromFileSerial)
     std::vector<double> occ_k0;
     ModuleBase::Vector3<double> kvec_c_k0;
     double wk_k0 = -1.0;
-    ModuleIO::read_abacus_lowf("./support/WFC_NAO_K1.txt", ik_k0, kvec_c_k0, nbands_k0, nbasis_k0, lowf_k0, ekb_k0,
+    ModuleIO::read_abacus_lowf("./support/wfs1k1_nao.txt", ik_k0, kvec_c_k0, nbands_k0, nbasis_k0, lowf_k0, ekb_k0,
                                occ_k0, wk_k0);
 
     EXPECT_EQ(1, ik_k0);
@@ -717,7 +717,7 @@ TEST(ReadWfcLcaoTest, RestartFromFileSerial)
     std::vector<double> occ_k1;
     ModuleBase::Vector3<double> kvec_c_k1;
     double wk_k1 = -1.0;
-    ModuleIO::read_abacus_lowf("./support/WFC_NAO_K2.txt", ik_k1, kvec_c_k1, nbands_k1, nbasis_k1, lowf_k1, ekb_k1,
+    ModuleIO::read_abacus_lowf("./support/wfs1k2_nao.txt", ik_k1, kvec_c_k1, nbands_k1, nbasis_k1, lowf_k1, ekb_k1,
                                occ_k1, wk_k1);
 
     EXPECT_EQ(2, ik_k1);
@@ -769,4 +769,4 @@ int main(int argc, char** argv)
     MPI_Finalize();
 #endif
     return status;
-}
+}