Home
last modified time | relevance | path

Searched refs:IonSystem (Results 1 – 9 of 9) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/
H A DCasinoParser.cpp72 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 …]
H A DBParser.cpp126 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 …]
H A DLCAOHDFParser.cpp140 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()
H A DGaussianFCHKParser.cpp128 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()
H A DQPParser.cpp121 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()
H A DQMCGaussianParserBase.cpp399 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 …]
H A DGamesAsciiParser.cpp114 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()
H A DQMCGaussianParserBase.h92 ParticleSet IonSystem; member
H A Dconvert4qmc.cpp276 parser->IonSystem.setName(ion_tag); in main()