remove unwanted changes

Author: aodongliu

src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc_neo.hpp

@@ -605,61 +605,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
   }
   }
 
-  // Create File
-  //std::remove("GAUXC.BIN");
-  auto outfname = "NEOGAUXC.BIN";
-  { HighFive::File( outfname, HighFive::File::Truncate ); }
-  // Write molecule
-  write_hdf5_record( mol, outfname, "/MOLECULE" );
-
-  // Electronic Part
-  write_hdf5_record( basis, outfname, "/BASIS" );
-
-  HighFive::File file( outfname, HighFive::File::ReadWrite );
-  HighFive::DataSpace mat_space( basis.nbf(), basis.nbf() );
-  HighFive::DataSpace sca_space( 1 );
-
-  std::string den  = is_rks ? "/DENSITY" : "/DENSITY_SCALAR";
-  std::string den2 = "/DENSITY_Z";
-  std::string vxc  = is_rks ? "/VXC" : "/VXC_SCALAR";
-  std::string vxc2 = "VXC_Z";
-
-  auto dset = file.createDataSet<double>( den, mat_space );
-  dset.write_raw( elec_Ps );
-  dset = file.createDataSet<double>( vxc, mat_space );
-  dset.write_raw( elec_VXCs );
-  if(not is_rks) {
-    dset = file.createDataSet<double>( den2, mat_space );
-    dset.write_raw( elec_Pz );
-    dset = file.createDataSet<double>( vxc2, mat_space );
-    dset.write_raw( elec_VXCz );
-  }
-
-  dset = file.createDataSet<double>( "/EXC", sca_space );
-  dset.write_raw( elec_EXC );
-
-
-
-  // Protonic Part
-  HighFive::DataSpace protonic_mat_space( protonic_basis.nbf(), protonic_basis.nbf() );
-  write_hdf5_record( protonic_basis, outfname, "/PROTONIC_BASIS" );
-
-  den  = "/PROTONIC_DENSITY_SCALAR";
-  den2 = "/PROTONIC_DENSITY_Z";
-  vxc  = "/PROTONIC_VXC_SCALAR";
-  vxc2 = "/PROTONIC_VXC_Z";
-  dset = file.createDataSet<double>( den, protonic_mat_space );
-  dset.write_raw( prot_Ps );
-  dset = file.createDataSet<double>( vxc, protonic_mat_space );
-  dset.write_raw( prot_VXCs );
-
-  dset = file.createDataSet<double>( den2, protonic_mat_space );
-  dset.write_raw( prot_Pz );
-  dset = file.createDataSet<double>( vxc2, protonic_mat_space );
-  dset.write_raw( prot_VXCz );
 
-  dset = file.createDataSet<double>( "/PROTONIC_EXC", sca_space );
-  dset.write_raw( prot_EXC );
 
 
 

tests/xc_integrator.cxx

@@ -172,8 +172,6 @@ void test_xc_integrator( ExecutionSpace ex, const RuntimeEnvironment& rt,
 
   for( auto& sh : basis ) 
     sh.set_shell_tolerance( std::numeric_limits<double>::epsilon() );
-  
-  std::cout << "std::numeric_limits<double>::epsilon(): " << std::numeric_limits<double>::epsilon() << std::endl;
 
   auto mg = MolGridFactory::create_default_molgrid(mol, pruning_scheme,
     BatchSize(512), RadialQuad::MuraKnowles, AtomicGridSizeDefault::UltraFineGrid);