Searched refs:IonSystem (Results 1 – 9 of 9) sorted by relevance
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ |
H A D | CasinoParser.cpp | 72 SpeciesSet& ionSpecies(IonSystem.getSpeciesSet()); in parse() 76 if (IonSystem.GroupID[i] > 200) in parse() 77 IonSystem.GroupID[i] -= 200; in parse() 78 int atomic_number = IonSystem.GroupID[i]; in parse() 80 int gid = IonSystem.GroupID[i] = IonSystem.getSpeciesSet().addSpecies(GroupName[i]); in parse() 144 getValues(is, IonSystem.R.begin(), IonSystem.R.end()); in getGeometry() 146 getValues(is, IonSystem.GroupID.begin(), IonSystem.GroupID.end()); in getGeometry() 157 IonSystem.Lattice.R(i, j) = lat[ij]; in getGeometry() 158 IonSystem.Lattice.reset(); in getGeometry() 160 IonSystem.Lattice.print(std::cout); in getGeometry() [all …]
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H A D | BParser.cpp | 126 IonSystem.create(NumberOfAtoms); in getGeometry() 134 …int gid = IonSystem.GroupID[i] = IonSystem.getSpeciesSet().addSpecies(IonName[a… in getGeometry() 135 IonSystem.getSpeciesSet()(IonChargeIndex, gid) = q; in getGeometry() 136 IonSystem.getSpeciesSet()(AtomicNumberIndex, gid) = q; in getGeometry() 140 IonSystem.R[i][dir] = atof(currentWords[j].c_str()); in getGeometry() 147 IonSystem.R[i][dir] = atof(currentWords[j].c_str()); in getGeometry() 158 std::vector<int> rnl(IonSystem.getTotalNum(), 0); in getBasisSetForDet() 159 detBasisPerAtom.resize(IonSystem.getTotalNum(), 0); in getBasisSetForDet() 210 std::vector<int> rnl(IonSystem.getTotalNum(), 0); in getBasisSetForJ3() 211 j3BasisPerAtom.resize(IonSystem.getTotalNum(), 0); in getBasisSetForJ3() [all …]
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H A D | LCAOHDFParser.cpp | 140 IonSystem.create(NumberOfAtoms); in parse() 269 SpeciesSet& species(IonSystem.getSpeciesSet()); in getGeometry() 272 IonSystem.R[i][0] = IonPos[i][0]; in getGeometry() 273 IonSystem.R[i][1] = IonPos[i][1]; in getGeometry() 274 IonSystem.R[i][2] = IonPos[i][2]; in getGeometry() 277 IonSystem.GroupID[i] = speciesID; in getGeometry()
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H A D | GaussianFCHKParser.cpp | 128 IonSystem.create(NumberOfAtoms); in parse() 592 SpeciesSet& species(IonSystem.getSpeciesSet()); in getGeometry() 595 IonSystem.R[i][0] = pos[ii++]; in getGeometry() 596 IonSystem.R[i][1] = pos[ii++]; in getGeometry() 597 IonSystem.R[i][2] = pos[ii++]; in getGeometry() 600 IonSystem.GroupID[i] = speciesID; in getGeometry()
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H A D | QPParser.cpp | 121 IonSystem.create(NumberOfAtoms); in parse() 309 SpeciesSet& species(IonSystem.getSpeciesSet()); in getGeometry() 312 IonSystem.R[i][0] = pos[ii++]; in getGeometry() 313 IonSystem.R[i][1] = pos[ii++]; in getGeometry() 314 IonSystem.R[i][2] = pos[ii++]; in getGeometry() 317 IonSystem.GroupID[i] = speciesID; in getGeometry()
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H A D | QMCGaussianParserBase.cpp | 399 IonSystem.R *= ang_to_bohr; in createIonSet() 411 SpeciesSet& ionSpecies(IonSystem.getSpeciesSet()); in createIonSet() 421 XMLSaveParticle o(IonSystem); in createIonSet() 435 Position[i][0] = IonSystem.R[i][0]; in createIonSet() 436 Position[i][1] = IonSystem.R[i][1]; in createIonSet() 437 Position[i][2] = IonSystem.R[i][2]; in createIonSet() 438 speciesID[i] = IonSystem.GroupID[i]; in createIonSet() 476 int itype = IonSystem.GroupID[iat]; in createBasisSet() 520 int itype = IonSystem.GroupID[iat]; in createBasisSetWithHDF5() 1429 SpeciesSet& ionSpecies(IonSystem.getSpeciesSet()); in createJ3() [all …]
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H A D | GamesAsciiParser.cpp | 114 IonSystem.create(NumberOfAtoms); in parse() 452 SpeciesSet& species(IonSystem.getSpeciesSet()); in getGeometry() 455 IonSystem.R[i][0] = pos[ii++]; in getGeometry() 456 IonSystem.R[i][1] = pos[ii++]; in getGeometry() 457 IonSystem.R[i][2] = pos[ii++]; in getGeometry() 460 IonSystem.GroupID[i] = speciesID; in getGeometry()
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H A D | QMCGaussianParserBase.h | 92 ParticleSet IonSystem; member
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H A D | convert4qmc.cpp | 276 parser->IonSystem.setName(ion_tag); in main()
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