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/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ParticleIO/
H A DESHDFParticleParser.cpp47 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/
H A Dtest_spo_collection_input_MSD_LCAO_h5.cpp57 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()
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H A Dtest_wf.cpp70 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;
H A Dtest_wavefunction_factory.cpp38 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;
H A Dtest_cartesian_ao.cpp41 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()
H A Dtest_kspace_jastrow.cpp57 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;
H A Dtest_pw.cpp77 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;
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H A Dtest_lattice_gaussian.cpp66 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;
H A Dtest_spo_collection_input_LCAO_xml.cpp40 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()
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/tests/
H A Dtest_coulomb_pbcAB.cpp69 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;
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H A Dtest_coulomb_pbcAB_ewald.cpp69 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;
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H A Dtest_hamiltonian_factory.cpp34 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;
H A Dtest_bare_kinetic.cpp55 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;
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H A Dtest_force_ewald.cpp76 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;
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H A Dtest_coulomb_CUDA.cpp69 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;
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H A Dtest_coulomb_pbcAA.cpp141 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;
H A Dtest_force.cpp57 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;
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H A Dtest_coulomb_pbcAA_ewald.cpp141 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;
H A Dtest_stress.cpp75 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;
H A Dtest_ecp.cpp219 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;
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/tests/
H A Dtest_dmc_driver.cpp67 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;
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H A Dtest_vmc_driver.cpp67 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;
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H A Dtest_dmc.cpp66 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;
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H A Dtest_clone_manager.cpp56 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;
H A Dtest_vmc.cpp66 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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