/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ParticleIO/ |
H A D | ESHDFParticleParser.cpp | 47 SpeciesSet& tspecies(ref_.getSpeciesSet()); in put() local 56 int nspecies = tspecies.getTotalNum(); in put() 63 o << tspecies.speciesName[i] << ","; in put() 64 o << tspecies.speciesName[i]; in put() 79 tspecies.addSpecies(vlist[i]); in put() 87 pbuffer.add(tspecies.d_attrib[i]->begin(), tspecies.d_attrib[i]->end()); in put() 98 pbuffer.get(tspecies.d_attrib[i]->begin(), tspecies.d_attrib[i]->end()); in put() 129 int ii = tspecies.addSpecies(aname); in readESHDF() 133 tspecies(icharge, ii) = q; in readESHDF() 137 tspecies(iatnumber, ii) = atnum; in readESHDF() [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
H A D | test_spo_collection_input_MSD_LCAO_h5.cpp | 57 SpeciesSet& tspecies = elec_.getSpeciesSet(); in test_LiH_msd_xml_input() local 58 int upIdx = tspecies.addSpecies("u"); in test_LiH_msd_xml_input() 59 int downIdx = tspecies.addSpecies("d"); in test_LiH_msd_xml_input() 61 tspecies(massIdx, upIdx) = 1.0; in test_LiH_msd_xml_input() 62 tspecies(massIdx, downIdx) = 1.0; in test_LiH_msd_xml_input() 240 tspecies(massIdx, upIdx) = 1.0; in test_LiH_msd_xml_input_with_positron() 241 tspecies(massIdx, downIdx) = 1.0; in test_LiH_msd_xml_input_with_positron() 242 tspecies(massIdx, positronIdx) = 1.0; in test_LiH_msd_xml_input_with_positron() 243 tspecies(chargeIdx, upIdx) = -1.0; in test_LiH_msd_xml_input_with_positron() 244 tspecies(chargeIdx, downIdx) = -1.0; in test_LiH_msd_xml_input_with_positron() [all …]
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H A D | test_wf.cpp | 70 SpeciesSet& tspecies = elec_.getSpeciesSet(); variable 71 int upIdx = tspecies.addSpecies("u"); 72 int downIdx = tspecies.addSpecies("d"); 73 int chargeIdx = tspecies.addAttribute("charge"); 74 int massIdx = tspecies.addAttribute("mass"); 75 tspecies(chargeIdx, upIdx) = -1; 76 tspecies(chargeIdx, downIdx) = -1; 77 tspecies(massIdx, upIdx) = 1; 78 tspecies(massIdx, downIdx) = 1;
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H A D | test_wavefunction_factory.cpp | 38 SpeciesSet& tspecies = qp->getSpeciesSet(); variable 39 int upIdx = tspecies.addSpecies("u"); 40 int downIdx = tspecies.addSpecies("d"); 41 int massIdx = tspecies.addAttribute("mass"); 42 tspecies(massIdx, upIdx) = 1.0; 43 tspecies(massIdx, downIdx) = 1.0;
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H A D | test_cartesian_ao.cpp | 41 SpeciesSet& tspecies = elec.getSpeciesSet(); in test_cartesian_ao() local 42 int upIdx = tspecies.addSpecies("u"); in test_cartesian_ao() 43 int massIdx = tspecies.addAttribute("mass"); in test_cartesian_ao() 44 tspecies(massIdx, upIdx) = 1.0; in test_cartesian_ao() 108 SpeciesSet& tspecies = elec.getSpeciesSet(); in test_dirac_ao() local 109 int upIdx = tspecies.addSpecies("u"); in test_dirac_ao() 110 int massIdx = tspecies.addAttribute("mass"); in test_dirac_ao() 111 tspecies(massIdx, upIdx) = 1.0; in test_dirac_ao()
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H A D | test_kspace_jastrow.cpp | 57 SpeciesSet& tspecies = elec_.getSpeciesSet(); variable 58 int upIdx = tspecies.addSpecies("u"); 59 int downIdx = tspecies.addSpecies("d"); 60 int chargeIdx = tspecies.addAttribute("charge"); 61 tspecies(chargeIdx, upIdx) = -1; 62 tspecies(chargeIdx, downIdx) = -1;
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H A D | test_pw.cpp | 77 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 78 int upIdx = tspecies.addSpecies("u"); 79 int downIdx = tspecies.addSpecies("d"); 80 int chargeIdx = tspecies.addAttribute("charge"); 81 tspecies(chargeIdx, upIdx) = -1; 82 tspecies(chargeIdx, downIdx) = -1; 224 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 225 int upIdx = tspecies.addSpecies("u"); 226 int downIdx = tspecies.addSpecies("d"); 228 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_lattice_gaussian.cpp | 66 SpeciesSet& tspecies = elec_.getSpeciesSet(); variable 67 int upIdx = tspecies.addSpecies("u"); 68 int downIdx = tspecies.addSpecies("d"); 69 int chargeIdx = tspecies.addAttribute("charge"); 70 tspecies(chargeIdx, upIdx) = -1; 71 tspecies(chargeIdx, downIdx) = -1;
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H A D | test_spo_collection_input_LCAO_xml.cpp | 40 SpeciesSet& tspecies = elec.getSpeciesSet(); in test_He_sto3g_xml_input() local 41 int upIdx = tspecies.addSpecies("u"); in test_He_sto3g_xml_input() 42 int downIdx = tspecies.addSpecies("d"); in test_He_sto3g_xml_input() 43 int massIdx = tspecies.addAttribute("mass"); in test_He_sto3g_xml_input() 44 tspecies(massIdx, upIdx) = 1.0; in test_He_sto3g_xml_input() 45 tspecies(massIdx, downIdx) = 1.0; in test_He_sto3g_xml_input()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/tests/ |
H A D | test_coulomb_pbcAB.cpp | 69 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 70 int upIdx = tspecies.addSpecies("u"); 72 int massIdx = tspecies.addAttribute("mass"); 74 tspecies(MembersizeIdx, upIdx) = 1; 75 tspecies(chargeIdx, upIdx) = -1; 76 tspecies(massIdx, upIdx) = 1.0; 151 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 152 int upIdx = tspecies.addSpecies("u"); 156 tspecies(MembersizeIdx, upIdx) = 1; 157 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_coulomb_pbcAB_ewald.cpp | 69 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 70 int upIdx = tspecies.addSpecies("u"); 72 int massIdx = tspecies.addAttribute("mass"); 74 tspecies(MembersizeIdx, upIdx) = 1; 75 tspecies(chargeIdx, upIdx) = -1; 76 tspecies(massIdx, upIdx) = 1.0; 158 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 159 int upIdx = tspecies.addSpecies("u"); 163 tspecies(MembersizeIdx, upIdx) = 1; 164 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_hamiltonian_factory.cpp | 34 SpeciesSet& tspecies = qp->getSpeciesSet(); in createElectronParticleSet() local 35 int upIdx = tspecies.addSpecies("u"); in createElectronParticleSet() 36 int massIdx = tspecies.addAttribute("mass"); in createElectronParticleSet() 37 tspecies(massIdx, upIdx) = 1.0; in createElectronParticleSet() 99 SpeciesSet& tspecies = ions.getSpeciesSet(); variable 100 int idx = tspecies.addSpecies("C"); 101 int chargeIdx = tspecies.addAttribute("charge"); 102 int atomicNumberIdx = tspecies.addAttribute("atomicnumber"); 103 tspecies(chargeIdx, idx) = 4; 104 tspecies(atomicNumberIdx, idx) = 6;
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H A D | test_bare_kinetic.cpp | 55 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 56 int upIdx = tspecies.addSpecies("u"); 57 int massIdx = tspecies.addAttribute("mass"); 58 tspecies(massIdx, upIdx) = 1.0; 153 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 154 int upIdx = tspecies.addSpecies("u"); 155 int downIdx = tspecies.addSpecies("d"); 158 tspecies(chargeIdx, upIdx) = -1; 159 tspecies(chargeIdx, downIdx) = -1; 160 tspecies(massIdx, upIdx) = 1.0; [all …]
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H A D | test_force_ewald.cpp | 76 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 77 int upIdx = tspecies.addSpecies("u"); 80 tspecies(chargeIdx, upIdx) = -1; 81 tspecies(massIdx, upIdx) = 1.0; 166 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 167 int upIdx = tspecies.addSpecies("u"); 170 tspecies(chargeIdx, upIdx) = -1; 171 tspecies(massIdx, upIdx) = 1.0; 271 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 275 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_coulomb_CUDA.cpp | 69 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 70 int upIdx = tspecies.addSpecies("u"); 71 int chargeIdx = tspecies.addAttribute("charge"); 72 int massIdx = tspecies.addAttribute("mass"); 73 tspecies(chargeIdx, upIdx) = -1; 74 tspecies(massIdx, upIdx) = 1.0; 141 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 142 int upIdx = tspecies.addSpecies("u"); 144 int massIdx = tspecies.addAttribute("mass"); 145 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_coulomb_pbcAA.cpp | 141 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 142 int upIdx = tspecies.addSpecies("u"); 143 int chargeIdx = tspecies.addAttribute("charge"); 144 int massIdx = tspecies.addAttribute("mass"); 145 int pMembersizeIdx = tspecies.addAttribute("membersize"); 146 tspecies(pMembersizeIdx, upIdx) = 1; 147 tspecies(chargeIdx, upIdx) = -1; 148 tspecies(massIdx, upIdx) = 1.0;
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H A D | test_force.cpp | 57 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 58 int upIdx = tspecies.addSpecies("u"); 62 tspecies(eChargeIdx, upIdx) = -1.0; 63 tspecies(massIdx, upIdx) = 1.0; 174 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 175 int upIdx = tspecies.addSpecies("u"); 178 tspecies(eChargeIdx, upIdx) = -1.0; 179 tspecies(massIdx, upIdx) = 1.0; 310 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 314 tspecies(eChargeIdx, upIdx) = -1.0; [all …]
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H A D | test_coulomb_pbcAA_ewald.cpp | 141 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 142 int upIdx = tspecies.addSpecies("u"); 143 int chargeIdx = tspecies.addAttribute("charge"); 144 int massIdx = tspecies.addAttribute("mass"); 145 int pMembersizeIdx = tspecies.addAttribute("membersize"); 146 tspecies(pMembersizeIdx, upIdx) = 1; 147 tspecies(chargeIdx, upIdx) = -1; 148 tspecies(massIdx, upIdx) = 1.0;
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H A D | test_stress.cpp | 75 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 76 int upIdx = tspecies.addSpecies("u"); 77 int chargeIdx = tspecies.addAttribute("charge"); 78 int massIdx = tspecies.addAttribute("mass"); 79 tspecies(chargeIdx, upIdx) = -1; 80 tspecies(massIdx, upIdx) = 1.0;
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H A D | test_ecp.cpp | 219 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 220 int upIdx = tspecies.addSpecies("u"); 221 int downIdx = tspecies.addSpecies("d"); 224 tspecies(chargeIdx, upIdx) = -1; 225 tspecies(chargeIdx, downIdx) = -1; 226 tspecies(massIdx, upIdx) = 1.0; 227 tspecies(massIdx, downIdx) = 1.0; 480 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 481 int upIdx = tspecies.addSpecies("u"); 484 tspecies(chargeIdx, upIdx) = -1; [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/tests/ |
H A D | test_dmc_driver.cpp | 67 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 68 int upIdx = tspecies.addSpecies("u"); 69 int chargeIdx = tspecies.addAttribute("charge"); 70 int massIdx = tspecies.addAttribute("mass"); 71 tspecies(chargeIdx, upIdx) = -1; 72 tspecies(massIdx, upIdx) = 1.0; 155 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 156 int upIdx = tspecies.addSpecies("u"); 158 int massIdx = tspecies.addAttribute("mass"); 159 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_vmc_driver.cpp | 67 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 68 int upIdx = tspecies.addSpecies("u"); 69 int chargeIdx = tspecies.addAttribute("charge"); 70 int massIdx = tspecies.addAttribute("mass"); 71 tspecies(chargeIdx, upIdx) = -1; 72 tspecies(massIdx, upIdx) = 1.0; 154 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 155 int upIdx = tspecies.addSpecies("u"); 157 int massIdx = tspecies.addAttribute("mass"); 158 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_dmc.cpp | 66 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 67 int upIdx = tspecies.addSpecies("u"); 68 int chargeIdx = tspecies.addAttribute("charge"); 69 int massIdx = tspecies.addAttribute("mass"); 70 tspecies(chargeIdx, upIdx) = -1; 71 tspecies(massIdx, upIdx) = 1.0; 161 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 162 int upIdx = tspecies.addSpecies("u"); 164 int massIdx = tspecies.addAttribute("mass"); 165 tspecies(chargeIdx, upIdx) = -1; [all …]
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H A D | test_clone_manager.cpp | 56 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 57 int upIdx = tspecies.addSpecies("u"); 58 int chargeIdx = tspecies.addAttribute("charge"); 59 int massIdx = tspecies.addAttribute("mass"); 60 tspecies(chargeIdx, upIdx) = -1; 61 tspecies(massIdx, upIdx) = 1.0;
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H A D | test_vmc.cpp | 66 SpeciesSet& tspecies = elec.getSpeciesSet(); variable 67 int upIdx = tspecies.addSpecies("u"); 68 int chargeIdx = tspecies.addAttribute("charge"); 69 int massIdx = tspecies.addAttribute("mass"); 70 tspecies(chargeIdx, upIdx) = -1; 71 tspecies(massIdx, upIdx) = 1.0;
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