mirror of https://github.com/QMCPACK/qmcpack.git
Add MPC check to avoid processing density.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5711 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
b6c8867188
commit
a7eb2ed6bc
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@ -24,6 +24,7 @@
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#include "OhmmsData/HDFStringAttrib.h"
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#include "ParticleIO/ESHDFParticleParser.h"
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#include "ParticleBase/RandomSeqGenerator.h"
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#include "qmc_common.h"
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namespace qmcplusplus {
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@ -188,107 +189,114 @@ namespace qmcplusplus {
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// app_log() << buff;
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}
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//////////////////////////////////////////////////////////
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// Only if it is bulk: If the density has not been set in TargetPtcl, and //
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// the density is available, read it in and save it //
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// in TargetPtcl. //
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//////////////////////////////////////////////////////////
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if(TargetPtcl.Lattice.SuperCellEnum == SUPERCELL_BULK)
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if(qmc_common::use_density)
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{
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// FIXME: add support for more than one spin density
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if (!TargetPtcl.Density_G.size())
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{
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HDFAttribIO<vector<TinyVector<int,OHMMS_DIM> > >
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h_reduced_gvecs(TargetPtcl.DensityReducedGvecs);
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HDFAttribIO<Array<RealType,OHMMS_DIM> >
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h_density_r (TargetPtcl.Density_r);
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TinyVector<int,3> mesh;
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h_reduced_gvecs.read (H5FileID, "/electrons/density/gvectors");
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int numG = TargetPtcl.DensityReducedGvecs.size();
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// Convert primitive G-vectors to supercell G-vectors
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// Also, flip sign since ESHDF format uses opposite sign convention
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#pragma omp parallel for
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for (int iG=0; iG < numG; iG++)
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TargetPtcl.DensityReducedGvecs[iG] =
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-1 * dot(TileMatrix, TargetPtcl.DensityReducedGvecs[iG]);
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app_log() << " Read " << numG << " density G-vectors.\n";
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for (int ispin=0; ispin<NumSpins; ispin++) {
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ostringstream density_r_path, density_g_path;
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density_r_path << "/electrons/density/spin_" << ispin << "/density_r";
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density_g_path << "/electrons/density/spin_" << ispin << "/density_g";
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h_density_r.read (H5FileID, density_r_path.str().c_str());
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if (TargetPtcl.DensityReducedGvecs.size()) {
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app_log() << " EinsplineSetBuilder found density in the HDF5 file.\n";
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vector<ComplexType> density_G;
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HDFAttribIO<vector<ComplexType > > h_density_G (density_G);
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h_density_G.read (H5FileID, density_g_path.str().c_str());
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if (!density_G.size()) {
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app_error() << " Density reduced G-vectors defined, but not the"
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<< " density.\n";
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abort();
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}
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else {
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if (ispin == 0)
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TargetPtcl.Density_G = density_G;
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else
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for (int iG=0; iG<density_G.size(); iG++)
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TargetPtcl.Density_G[iG] += density_G[iG];
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}
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}
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}
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}
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//////////////////////////////////////////////////////////
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// If the density has not been set in TargetPtcl, and //
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// Only if it is bulk: If the density has not been set in TargetPtcl, and //
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// the density is available, read it in and save it //
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// in TargetPtcl. //
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//////////////////////////////////////////////////////////
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// FIXME: add support for more than one spin potential
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if (!TargetPtcl.VHXC_r[0].size()) {
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HDFAttribIO<vector<TinyVector<int,OHMMS_DIM> > >
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h_reduced_gvecs(TargetPtcl.VHXCReducedGvecs);
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TinyVector<int,3> mesh;
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h_reduced_gvecs.read (H5FileID, "/electrons/VHXC/gvectors");
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int numG = TargetPtcl.VHXCReducedGvecs.size();
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// Convert primitive G-vectors to supercell G-vectors
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// Also, flip sign since ESHDF format uses opposite sign convention
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#pragma omp parallel for
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for (int iG=0; iG < numG; iG++)
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TargetPtcl.VHXCReducedGvecs[iG] =
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-1 * dot(TileMatrix, TargetPtcl.VHXCReducedGvecs[iG]);
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app_log() << " Read " << numG << " VHXC G-vectors.\n";
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for (int ispin=0; ispin<NumSpins; ispin++) {
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if(TargetPtcl.Lattice.SuperCellEnum == SUPERCELL_BULK)
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{
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// FIXME: add support for more than one spin density
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if (!TargetPtcl.Density_G.size())
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{
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HDFAttribIO<vector<TinyVector<int,OHMMS_DIM> > >
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h_reduced_gvecs(TargetPtcl.DensityReducedGvecs);
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HDFAttribIO<Array<RealType,OHMMS_DIM> >
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h_VHXC_r (TargetPtcl.VHXC_r[ispin]);
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h_density_r (TargetPtcl.Density_r);
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TinyVector<int,3> mesh;
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h_reduced_gvecs.read (H5FileID, "/electrons/density/gvectors");
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ostringstream VHXC_r_path, VHXC_g_path;
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VHXC_r_path << "/electrons/VHXC/spin_" << ispin << "/VHXC_r";
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VHXC_g_path << "/electrons/VHXC/spin_" << ispin << "/VHXC_g";
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h_VHXC_r.read (H5FileID, VHXC_r_path.str().c_str());
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int numG = TargetPtcl.DensityReducedGvecs.size();
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// Convert primitive G-vectors to supercell G-vectors
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// Also, flip sign since ESHDF format uses opposite sign convention
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#pragma omp parallel for
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for (int iG=0; iG < numG; iG++)
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TargetPtcl.DensityReducedGvecs[iG] =
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-1 * dot(TileMatrix, TargetPtcl.DensityReducedGvecs[iG]);
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app_log() << " Read " << numG << " density G-vectors.\n";
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if (TargetPtcl.VHXCReducedGvecs.size()) {
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app_log() << " EinsplineSetBuilder found VHXC in the HDF5 file.\n";
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vector<ComplexType> VHXC_G;
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HDFAttribIO<vector<ComplexType > > h_VHXC_G (VHXC_G);
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h_VHXC_G.read (H5FileID, VHXC_g_path.str().c_str());
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if (!VHXC_G.size()) {
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app_error() << " VHXC reduced G-vectors defined, but not the"
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<< " VHXC.\n";
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abort();
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for (int ispin=0; ispin<NumSpins; ispin++) {
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ostringstream density_r_path, density_g_path;
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density_r_path << "/electrons/density/spin_" << ispin << "/density_r";
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density_g_path << "/electrons/density/spin_" << ispin << "/density_g";
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h_density_r.read (H5FileID, density_r_path.str().c_str());
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if (TargetPtcl.DensityReducedGvecs.size()) {
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app_log() << " EinsplineSetBuilder found density in the HDF5 file.\n";
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vector<ComplexType> density_G;
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HDFAttribIO<vector<ComplexType > > h_density_G (density_G);
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h_density_G.read (H5FileID, density_g_path.str().c_str());
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if (!density_G.size()) {
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app_error() << " Density reduced G-vectors defined, but not the"
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<< " density.\n";
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abort();
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}
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else {
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if (ispin == 0)
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TargetPtcl.Density_G = density_G;
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else
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for (int iG=0; iG<density_G.size(); iG++)
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TargetPtcl.Density_G[iG] += density_G[iG];
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}
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}
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}
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}
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//////////////////////////////////////////////////////////
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// If the density has not been set in TargetPtcl, and //
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// the density is available, read it in and save it //
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// in TargetPtcl. //
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//////////////////////////////////////////////////////////
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// FIXME: add support for more than one spin potential
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if (!TargetPtcl.VHXC_r[0].size()) {
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HDFAttribIO<vector<TinyVector<int,OHMMS_DIM> > >
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h_reduced_gvecs(TargetPtcl.VHXCReducedGvecs);
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TinyVector<int,3> mesh;
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h_reduced_gvecs.read (H5FileID, "/electrons/VHXC/gvectors");
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int numG = TargetPtcl.VHXCReducedGvecs.size();
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// Convert primitive G-vectors to supercell G-vectors
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// Also, flip sign since ESHDF format uses opposite sign convention
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#pragma omp parallel for
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for (int iG=0; iG < numG; iG++)
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TargetPtcl.VHXCReducedGvecs[iG] =
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-1 * dot(TileMatrix, TargetPtcl.VHXCReducedGvecs[iG]);
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app_log() << " Read " << numG << " VHXC G-vectors.\n";
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for (int ispin=0; ispin<NumSpins; ispin++) {
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HDFAttribIO<Array<RealType,OHMMS_DIM> >
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h_VHXC_r (TargetPtcl.VHXC_r[ispin]);
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ostringstream VHXC_r_path, VHXC_g_path;
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VHXC_r_path << "/electrons/VHXC/spin_" << ispin << "/VHXC_r";
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VHXC_g_path << "/electrons/VHXC/spin_" << ispin << "/VHXC_g";
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h_VHXC_r.read (H5FileID, VHXC_r_path.str().c_str());
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if (TargetPtcl.VHXCReducedGvecs.size()) {
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app_log() << " EinsplineSetBuilder found VHXC in the HDF5 file.\n";
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vector<ComplexType> VHXC_G;
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HDFAttribIO<vector<ComplexType > > h_VHXC_G (VHXC_G);
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h_VHXC_G.read (H5FileID, VHXC_g_path.str().c_str());
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if (!VHXC_G.size()) {
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app_error() << " VHXC reduced G-vectors defined, but not the"
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<< " VHXC.\n";
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abort();
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}
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else
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TargetPtcl.VHXC_G[ispin] = VHXC_G;
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}
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else
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TargetPtcl.VHXC_G[ispin] = VHXC_G;
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}
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}
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}
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}
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else
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{
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app_log() << " Skip initialization of the density" << endl;
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}
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HaveLocalizedOrbs = false;
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return true;
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}
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