mirror of https://github.com/QMCPACK/qmcpack.git
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6792 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Ye Luo
parent
1e0143210d
commit
eebece1275
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@ -10,10 +10,7 @@ COMMONDIR = src/common
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# g++ build using installed MKL
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CXX = g++
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CXXFLAGS = -O3 -g -Drestrict=__restrict__
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BLASLIBS = -L/usr/local/apps/intel/Compiler/14.0/106/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -pthread
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BLASLIBS = -fopenmp -Wl,--no-as-needed -L$(MKL_HOME)/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_gnu_thread -ldl -lpthread -lm
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# dummy rule to build everything
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all: $(BUILDDIR)/ppconvert
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@ -1156,6 +1156,294 @@ PseudoClass::ReadFHI_PP (string fileName)
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return true;
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}
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class KBprojector
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{
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public:
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int l;
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std::vector<double> beta, u, V;
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KBprojector() {}
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KBprojector(int l_, std::vector<double> beta_) :
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l(l_), beta(beta_) {}
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};
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bool
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PseudoClass::ReadUPF_PP (string fileName)
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{
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MemParserClass parser;
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if (!parser.OpenFile (fileName)) {
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cerr << "Could not open file \"" << fileName << "\". Exitting.\n";
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exit(-1);
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}
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string temp;
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assert(parser.FindToken("<PP_HEADER>")); assert(parser.NextLine());
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// Skip version number
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assert(parser.NextLine());
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string element, ppType, coreCorrection;
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assert(parser.ReadWord(element)); assert(parser.NextLine());
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assert(SymbolToZMap.find(element) != SymbolToZMap.end());
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AtomicNumber = SymbolToZMap[element];
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// cerr << "Element = \"" << element << "\"\n";
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assert(parser.ReadWord(ppType));
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if (ppType != "NC") {
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cerr << "Psuedopotential type \"" << ppType
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<< "\" is not norm-conserving.\n";
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abort();
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}
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assert (parser.NextLine());
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assert (parser.ReadWord(coreCorrection)); assert(parser.NextLine());
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if (coreCorrection != "F" && coreCorrection != "f" &&
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coreCorrection != "false" && coreCorrection != "False" &&
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coreCorrection != ".F." && coreCorrection != ".f" &&
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coreCorrection != "FALSE") {
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cerr << "It appears that a nonlinear core correction was used. Cannot convert PP.\n";
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abort();
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}
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// Skip XC function info
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assert(parser.NextLine());
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assert(parser.ReadDouble(PseudoCharge));
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// Skip to end of line
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assert(parser.NextLine());
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// Skip total energy
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assert(parser.NextLine());
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// Skip energy cutoff
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assert(parser.NextLine());
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// Skip maximum angular momentum component
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assert(parser.NextLine());
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int numPoints;
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assert(parser.ReadInt(numPoints)); assert(parser.NextLine());
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int numWF, numProj;
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assert (parser.ReadInt(numWF)); assert(parser.ReadInt(numProj));
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int numChannels = numProj+1;
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ChannelPotentials.resize(numChannels);
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assert(parser.FindToken("Wavefunctions"));
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// for (int i=0; i<numWF; i++) {
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// assert(parser.FindToken("NL"));
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// int l;
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// double occ;
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// assert(parser.ReadInt(l));
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// assert(parser.ReadDouble(occ));
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// }
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assert(parser.FindToken("</PP_HEADER>"));
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assert(parser.FindToken("<PP_MESH>"));
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assert(parser.FindToken("<PP_R>"));
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vector<double> r(numPoints), dr(numPoints);
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for (int i=0; i<numPoints; i++)
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assert(parser.ReadDouble(r[i]));
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assert(parser.FindToken("</PP_R>"));
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PotentialGrid.Init(r);
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assert(parser.FindToken("<PP_RAB>"));
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for (int i=0; i<numPoints; i++)
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assert(parser.ReadDouble(dr[i]));
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assert(parser.FindToken("</PP_RAB>"));
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assert(parser.FindToken("</PP_MESH>"));
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assert(parser.FindToken("<PP_LOCAL>"));
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vector<double> Vlocal(numPoints);
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for (int i=0; i<numPoints; i++) {
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assert(parser.ReadDouble(Vlocal[i]));
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Vlocal[i] *= 0.5;
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}
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assert(parser.FindToken("</PP_LOCAL>"));
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assert(parser.FindToken("<PP_NONLOCAL>"));
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// Store which channels have nonlocal projectors:
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// Input: l Output: index of projector
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std::map<int,int> lmap;
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std::vector<KBprojector> projectors;
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for (int proj=0; proj<numProj; proj++) {
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assert (parser.FindToken("<PP_BETA>"));
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int Beta;
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assert (parser.ReadInt(Beta));
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assert(Beta == (proj+1));
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int l;
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assert (parser.ReadInt(l)); parser.NextLine();
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lmap[l] = proj;
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// fprintf (stderr, "Found a projector for l=%d\n", l);
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int npt;
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assert (parser.ReadInt(npt));
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vector<double> beta(numPoints);
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for (int ir=0; ir<numPoints; ir++)
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assert(parser.ReadDouble(beta[ir]));
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assert (parser.FindToken("</PP_BETA>"));
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projectors.push_back(KBprojector(l, beta));
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}
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assert(parser.FindToken("</PP_NONLOCAL>"));
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int llocal=0;
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while (lmap.find(llocal) != lmap.end()) llocal++;
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LocalChannel = llocal;
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// fprintf (stderr, "First channel without a projector=%d\n", llocal);
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ChannelPotentials[llocal].Vl.Init(PotentialGrid, Vlocal);
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vector<double> Vlocal_r(numPoints);
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for (int ir=0; ir<numPoints; ir++)
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Vlocal_r[ir] = r[ir]*Vlocal[ir];
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ChannelPotentials[llocal].Vlr.Init(PotentialGrid, Vlocal_r);
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ChannelPotentials[llocal].l = llocal;
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if (numWF) {
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assert (parser.FindToken("PP_PSWFC"));
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assert (parser.NextLine());
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for (int iwf=0; iwf<numWF; iwf++) {
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string NL;
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assert (parser.ReadWord(NL));
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int l;
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assert (parser.ReadInt(l));
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double occ;
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assert (parser.ReadDouble(occ));
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parser.NextLine();
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std::vector<double> wf(numPoints);
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for (int ir=0; ir<numPoints; ir++)
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assert (parser.ReadDouble(wf[ir]));
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// Now, setup the channel potentials
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if (l != llocal) {
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assert (lmap.find(l) != lmap.end());
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KBprojector &proj = projectors[lmap[l]];
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vector<double> Vl(numPoints), Vlr(numPoints);
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for (int ir=0; ir<numPoints; ir++) {
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Vl[ir] = Vlocal[ir];
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if (wf[ir] != 0.0)
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Vl[ir] += proj.beta[ir]/(2.0*wf[ir]);
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Vlr[ir] = r[ir]*Vl[ir];
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}
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Vl[0] = 2.0*Vl[1] - Vl[2];
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Vlr[0] = r[0] * Vl[0];
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// for (int ir=0; ir<numPoints; ir++)
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// fprintf (stderr, "Vl(%8.3f) = %22.16f\n", r[ir], Vl[ir]);
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ChannelPotentials[l].Vl.Init(PotentialGrid, Vl);
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ChannelPotentials[l].Vlr.Init(PotentialGrid, Vlr);
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ChannelPotentials[l].l = l;
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}
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ChannelPotentials[l].ul.Init(PotentialGrid, wf);
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ChannelPotentials[l].Occupation = occ;
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ChannelPotentials[l].HasProjector = true;
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}
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assert (parser.FindToken("/PP_PSWFC"));
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}
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// Now, figure out what rcut should be
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double rmax = PotentialGrid.End();
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int n = PotentialGrid.NumPoints()-1;
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bool diff = false;
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while ((n>0) && !diff) {
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double r = PotentialGrid[n];
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rmax = r;
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for (int l1=0; l1<numChannels; l1++) {
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double Vl1 = ChannelPotentials[l1].Vl(r);
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for (int l2=l1+1; l2<numChannels; l2++) {
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double Vl2 = ChannelPotentials[l2].Vl(r);
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if (fabs(Vl1-Vl2) > 1.0e-5)
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diff = true;
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}
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}
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n--;
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}
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fprintf (stderr, "rmax = %1.5f numChannels = %d\n", rmax, numChannels);
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for (int l=0; l<ChannelPotentials.size(); l++)
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ChannelPotentials[l].Cutoff = rmax;
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parser.CloseFile();
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// Read top comment line
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// assert (parser.ReadLine(temp));
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// double atomCharge;
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// assert (parser.ReadDouble(atomCharge));
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// AtomicNumber = (int)round(atomCharge);
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// assert (parser.ReadDouble(PseudoCharge));
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// int date, pspcode, pspxc, lmax, lloc, mmax;
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// assert (parser.ReadInt(date));
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// assert (parser.ReadLine(temp));
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// assert (parser.ReadInt(pspcode));
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// assert (parser.ReadInt(pspxc));
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// assert (parser.ReadInt(lmax));
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// assert (parser.ReadInt(LocalChannel));
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// assert (parser.ReadInt(mmax));
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// // Read the rest of the line and skip the next 4
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// for (int i=0; i<5; i++)
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// assert (parser.FindToken("\n"));
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// // Now we are in the FHI file proper
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// double chrg;
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// assert (parser.ReadDouble(chrg));
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// if(fabs(chrg-PseudoCharge) > 1.0e-10) {
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// cerr << "PseudoCharge = " << PseudoCharge << endl;
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// cerr << "chrg = " << chrg << endl;
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// }
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// // Read number of channels and resize
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// int numChannels;
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// assert (parser.ReadInt(numChannels));
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// ChannelPotentials.resize(numChannels);
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// // Skip the next 10 lines
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// for (int i=0; i<11; i++)
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// assert (parser.FindToken("\n"));
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// // Read the number of grid points
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// for (int l=0; l<numChannels; l++) {
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// int numPoints;
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// double a_ratio;
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// assert (parser.ReadInt(numPoints));
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// assert (parser.ReadDouble(a_ratio));
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// vector<double> points(numPoints), ul(numPoints), Vl(numPoints),
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// Vlr(numPoints);
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// for (int m=0; m<numPoints; m++) {
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// int mtest;
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// assert (parser.ReadInt(mtest));
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// assert (mtest == (m+1));
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// assert (parser.ReadDouble(points[m]));
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// assert (parser.ReadDouble(ul[m]));
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// assert (parser.ReadDouble(Vl[m]));
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// Vlr[m] = Vl[m]*points[m];
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// }
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// PotentialGrid.Init (points);
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// ChannelPotentials[l].Vl.Init (PotentialGrid, Vl);
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// ChannelPotentials[l].Vlr.Init (PotentialGrid, Vlr);
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// ChannelPotentials[l].ul.Init (PotentialGrid, ul);
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// ChannelPotentials[l].l = l;
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// ChannelPotentials[l].n_principal = -1;
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// ChannelPotentials[l].Cutoff = 0.0;
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// ChannelPotentials[l].HasProjector = true;
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// }
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// // Now, figure out what rcut should be
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// double rmax = PotentialGrid.End();
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// int n = PotentialGrid.NumPoints()-1;
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// bool diff = false;
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// while ((n>0) && !diff) {
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// double r = PotentialGrid[n];
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// rmax = r;
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// for (int l1=0; l1<numChannels; l1++) {
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// double Vl1 = ChannelPotentials[l1].Vl(r);
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// for (int l2=l1+1; l2<numChannels; l2++) {
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// double Vl2 = ChannelPotentials[l2].Vl(r);
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// if (fabs(Vl1-Vl2) > 1.0e-5)
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// diff = true;
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// }
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// }
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// n--;
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// }
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// for (int l=0; l<ChannelPotentials.size(); l++)
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// ChannelPotentials[l].Cutoff = rmax;
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// parser.CloseFile();
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return true;
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}
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bool
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PseudoClass::ReadGAMESS_PP (string fileName)
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{
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@ -1557,6 +1845,7 @@ main(int argc, char **argv)
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argList.push_back(ParamClass("casino_pot", true));
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argList.push_back(ParamClass("bfd_pot", true));
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argList.push_back(ParamClass("gamess_pot", true));
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argList.push_back(ParamClass("upf_pot", true));
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// Projector parameters
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argList.push_back(ParamClass("casino_us", true));
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@ -1584,6 +1873,7 @@ main(int argc, char **argv)
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<< " Options include: \n"
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<< " --casino_pot fname \n"
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<< " --fhi_pot fname \n"
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<< " --upf_pot fname \n"
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<< " --bfd_pot fname \n"
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<< " --gamess_pot fname \n"
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<< " --casino_us fname \n"
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@ -1617,11 +1907,13 @@ main(int argc, char **argv)
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nlpp.ReadBFD_PP (parser.GetArg ("bfd_pot"));
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else if (parser.Found ("fhi_pot"))
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nlpp.ReadFHI_PP (parser.GetArg ("fhi_pot"));
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else if (parser.Found ("upf_pot"))
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nlpp.ReadUPF_PP (parser.GetArg ("upf_pot"));
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else if (parser.Found ("gamess_pot"))
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nlpp.ReadGAMESS_PP (parser.GetArg("gamess_pot"));
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else {
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cerr << "Need to specify a potential file with --casino_pot "
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<< "or --bfd_pot or --fhi_pot.\n";
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<< "or --bfd_pot or --fhi_pot or --upf_pot.\n";
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abort();
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}
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@ -101,6 +101,7 @@ public:
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bool ReadCASINO_WF (string fileName, int l);
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bool ReadFHI_PP (string fileName);
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bool ReadGAMESS_PP (string fileName);
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bool ReadUPF_PP (string fileName);
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void WriteXML (string fileName);
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void WriteABINIT (string fileName="");
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void WriteUPF (string fileName);
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@ -178,6 +178,19 @@ MemParserClass::ReadLine (string &word)
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return true;
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}
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bool
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MemParserClass::NextLine ()
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{
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while ((Buffer[Pos]!='\n') && (Pos<Buffer.size()-1))
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Pos++;
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if (Pos < Buffer.size()) {
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Pos++;
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return true;
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}
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else
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return false;
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}
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void
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MemParserClass::Reset()
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{
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@ -302,6 +315,16 @@ FileParserClass::ReadLine (string &line)
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return true;
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}
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bool
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FileParserClass::NextLine ()
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{
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if (Infile.eof())
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return false;
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while (Infile.get()!='\n' && !Infile.eof());
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return true;
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}
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void
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FileParserClass::Reset()
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{
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@ -487,3 +510,17 @@ FileParserClass2::ReadLine (string &line)
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}
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return true;
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}
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bool
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FileParserClass2::NextLine ()
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{
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if (BufferEnd() - Pos < 100)
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ReadChunk (Pos);
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long offset = Pos - BufferStart;
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while ((Buffer[offset] != '\n') && (offset<Buffer.size()-1)) {
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offset++;
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Pos++;
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}
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return true;
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}
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@ -21,6 +21,7 @@ public:
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virtual bool ReadDouble(double &val) = 0;
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virtual bool ReadWord (string &word) = 0;
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virtual bool ReadLine (string &line) = 0;
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virtual bool NextLine () = 0;
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virtual void Reset() = 0;
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virtual void SavePos() = 0;
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virtual void RestorePos() = 0;
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@ -42,6 +43,7 @@ public:
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bool ReadComplex(complex<double> &val);
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bool ReadWord (string &word);
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bool ReadLine (string &line);
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bool NextLine ();
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void SavePos();
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void RestorePos();
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inline void Reset();
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@ -70,6 +72,7 @@ public:
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bool ReadComplex(complex<double> &val);
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bool ReadWord (string &word);
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bool ReadLine (string &line);
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bool NextLine ();
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void SavePos();
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void RestorePos();
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void Reset();
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@ -100,6 +103,7 @@ public:
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bool ReadComplex(complex<double> &val);
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bool ReadWord (string &word);
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bool ReadLine (string &line);
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bool NextLine ();
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void SavePos();
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void RestorePos();
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void Reset();
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