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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/tests/
H A Dtest_vmc_driver.cpp59 elec.R[0][0] = 1.0;
60 elec.R[0][1] = 0.0;
61 elec.R[0][2] = 0.0;
75 elec.update();
82 psi.registerData(elec, elec.WalkerList[0]->DataSet);
162 elec.update();
169 psi.registerData(elec, elec.WalkerList[0]->DataSet);
216 REQUIRE(elec.WalkerList[0]->R[0][0] == Approx(elec.R[0][0]));
217 REQUIRE(elec.WalkerList[0]->R[0][1] == Approx(elec.R[0][1]));
218 REQUIRE(elec.WalkerList[0]->R[0][2] == Approx(elec.R[0][2]));
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H A Dtest_dmc.cpp57 elec.create(agroup);
58 elec.R[0][0] = 1.0;
59 elec.R[0][1] = 0.0;
60 elec.R[0][2] = 0.0;
61 elec.R[1][0] = 0.0;
62 elec.R[1][1] = 0.0;
63 elec.R[1][2] = 1.0;
74 elec.update();
80 psi.registerData(elec, elec.WalkerList[0]->DataSet);
169 elec.update();
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H A Dtest_dmc_driver.cpp58 elec.create(agroup);
59 elec.R[0][0] = 1.0;
60 elec.R[0][1] = 0.0;
61 elec.R[0][2] = 0.0;
62 elec.R[1][0] = 0.0;
63 elec.R[1][1] = 0.0;
64 elec.R[1][2] = 1.0;
75 elec.update();
82 psi.registerData(elec, elec.WalkerList[0]->DataSet);
163 elec.update();
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H A Dtest_vmc.cpp54 elec.setName("elec");
57 elec.create(agroup);
58 elec.R[0][0] = 1.0;
59 elec.R[0][1] = 0.0;
60 elec.R[0][2] = 0.0;
61 elec.R[1][0] = 0.0;
62 elec.R[1][1] = 0.0;
63 elec.R[1][2] = 1.0;
73 elec.addTable(ions);
74 elec.update();
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H A Dtest_drift.cpp27 MCWalkerConfiguration elec; variable
29 elec.setName("elec");
32 elec.create(agroup);
48 elec.G[0][0] = gradx;
69 elec.setName("elec");
72 elec.create(agroup);
108 elec.setName("elec");
111 elec.create(agroup);
127 elec.G[0][0] = gradx;
146 elec.setName("elec");
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/
H A Dtest_pw.cpp57 elec.R[0][0] = 0.0;
58 elec.R[0][1] = 0.0;
59 elec.R[0][2] = 0.0;
60 elec.R[1][0] = 0.0;
61 elec.R[1][1] = 1.0;
62 elec.R[1][2] = 0.0;
85 elec.resetGroups();
86 elec.update();
129 elec.update();
233 elec.update();
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H A Dtest_example_he.cpp37 elec->setName("e");
38 elec->create(agroup);
39 elec->R[0][0] = 1.0;
40 elec->R[0][1] = 2.0;
41 elec->R[0][2] = 3.0;
42 elec->R[1][0] = 0.0;
43 elec->R[1][1] = 1.1;
44 elec->R[1][2] = 2.2;
96 elec->update();
163 elec->update();
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H A Dtest_cartesian_ao.cpp34 ParticleSet elec; in test_cartesian_ao() local
37 elec.setName("e"); in test_cartesian_ao()
38 elec.create(agroup); in test_cartesian_ao()
39 elec.R[0] = 0.0; in test_cartesian_ao()
54 elec.addTable(ions); in test_cartesian_ao()
55 elec.update(); in test_cartesian_ao()
101 ParticleSet elec; in test_dirac_ao() local
104 elec.setName("e"); in test_dirac_ao()
105 elec.create(agroup); in test_dirac_ao()
106 elec.R[0] = 0.0; in test_dirac_ao()
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H A Dtest_DiffTwoBodyJastrowOrbital.cpp41 ParticleSet elec; variable
42 elec.setName("e");
51 ParticleSet elec; variable
52 elec.setName("e");
72 ParticleSet elec; in get_two_species_particleset() local
74 elec.setName("e"); in get_two_species_particleset()
75 elec.create(ud); in get_two_species_particleset()
85 elec.resetGroups(); in get_two_species_particleset()
87 elec.addTable(elec); in get_two_species_particleset()
88 elec.update(); in get_two_species_particleset()
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H A Dtest_MO.cpp34 ParticleSet elec; in test_He() local
38 elec.setName("e"); in test_He()
39 elec.create(agroup); in test_He()
40 elec.R[0] = 0.0; in test_He()
59 elec.update(); in test_He()
147 ParticleSet elec; in test_Ne() local
152 elec.setName("e"); in test_Ne()
154 elec.R[0] = 0.0; in test_Ne()
175 elec.update(); in test_Ne()
299 elec.R = 0.0; in test_HCN()
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H A Dtest_soa_cusp_corr.cpp97 elec.R = 0.0;
100 elec.update();
270 elec.R = 0.0;
273 elec.update();
304 elec.R = 0.0;
305 elec.update();
322 elec.update();
446 elec.R = 0.0;
449 elec.update();
481 elec.R = 0.0;
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/tests/
H A Dtest_bare_kinetic.cpp38 ParticleSet elec; variable
47 elec.create(2);
48 elec.R[0][0] = 0.0;
49 elec.R[0][1] = 1.0;
50 elec.R[0][2] = 0.0;
61 elec.update();
84 elec.L[0] = 1.0;
85 elec.L[1] = 0.0;
119 ParticleSet elec; variable
163 elec.createSK();
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H A Dtest_PairCorrEstimator.cpp106 elec->R[0][0] = 0.0;
107 elec->R[0][1] = 0.0;
108 elec->R[0][2] = 0.0;
109 elec->R[1][0] = 1.0;
110 elec->R[1][1] = 1.0;
111 elec->R[1][2] = 0.0;
112 elec->R[2][0] = 1.0;
113 elec->R[2][1] = 0.0;
114 elec->R[2][2] = 1.0;
136 const int ee_table_id = elec->addTable(*elec);
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H A Dtest_coulomb_pbcAB.cpp44 ParticleSet elec; variable
64 elec.create(1);
65 elec.R[0][0] = 0.5;
66 elec.R[0][1] = 0.0;
67 elec.R[0][2] = 0.0;
78 elec.createSK();
82 elec.update();
120 ParticleSet elec; variable
143 elec.create(2);
160 elec.createSK();
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H A Dtest_force_ewald.cpp45 ParticleSet elec; variable
67 elec.create(2);
83 elec.createSK();
102 elec.update();
138 ParticleSet elec; variable
158 elec.create(2);
173 elec.createSK();
189 elec.update();
263 elec.create(2);
278 elec.createSK();
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H A Dtest_force.cpp40 ParticleSet elec; variable
49 elec.create(2);
50 elec.R[0][0] = 0.0;
51 elec.R[0][1] = 1.0;
52 elec.R[0][2] = 0.0;
82 elec.update();
166 elec.create(2);
182 elec.createSK();
204 elec.update();
302 elec.create(2);
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H A Dtest_coulomb_CUDA.cpp46 ParticleSet elec; variable
64 elec.create(1);
65 elec.R[0][0] = 0.0;
66 elec.R[0][1] = 0.5;
67 elec.R[0][2] = 0.0;
76 elec.createSK();
79 elec.update();
132 elec.create(2);
133 elec.R[0][0] = 0.5;
148 elec.createSK();
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H A Dtest_coulomb_pbcAB_ewald.cpp42 ParticleSet elec; variable
64 elec.create(1);
65 elec.R[0][0] = 0.5;
66 elec.R[0][1] = 0.0;
67 elec.R[0][2] = 0.0;
78 elec.createSK();
81 elec.update();
125 ParticleSet elec; variable
149 elec.create(2);
167 elec.createSK();
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H A Dtest_SkAllEstimator.cpp138 elec->R[0][0] = 0.0;
139 elec->R[0][1] = 0.0;
140 elec->R[0][2] = 0.0;
141 elec->R[1][0] = 1.0;
142 elec->R[1][1] = 1.0;
143 elec->R[1][2] = 0.0;
144 elec->R[2][0] = 1.0;
145 elec->R[2][1] = 0.0;
146 elec->R[2][2] = 1.0;
185 const int ee_table_id = elec->addTable(*elec);
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H A Dtest_stress.cpp44 ParticleSet elec; variable
64 elec.Lattice = Lattice;
65 elec.setName("elec");
66 elec.create(2);
67 elec.R[0][0] = 0.4;
68 elec.R[0][1] = 0.4;
69 elec.R[0][2] = 0.4;
82 elec.createSK();
90 elec.resetGroups();
101 elec.update();
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H A Dtest_spacewarp.cpp62 ParticleSet elec; variable
68 REQUIRE(elec.groups() == 2);
69 REQUIRE(elec.R.size() == 2);
71 elec.addTable(ions);
72 elec.update();
82 dE_L.resize(elec.getTotalNum());
93 elec.G[0][0] = 0.4167938814700;
94 elec.G[0][1] = 0.2878426639600;
95 elec.G[0][2] = -0.3470187402100;
98 elec.G[1][2] = 0.3751881159300;
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H A Dtest_ecp.cpp185 ParticleSet elec; variable
208 elec.setName("e");
211 elec.R[0][0] = 2.0;
212 elec.R[0][1] = 0.0;
213 elec.R[0][2] = 0.0;
214 elec.R[1][0] = 3.0;
229 elec.createSK();
300 elec.update();
474 elec.create(1);
487 elec.createSK();
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/
H A DNLPP.cu156 for (int elec = 0; elec < elecEnd; elec++) in find_core_electrons_PBC_kernel() local
316 for (int elec = 0; elec < elecEnd; elec++) in find_core_electrons_PBC_kernel() local
326 … blockPos[posIndex + tid][0] = r[elec][0] - disp[elec][0] /*i[ion][0]*/ + dist[elec] * qp[tid][0]; in find_core_electrons_PBC_kernel()
327 … blockPos[posIndex + tid][1] = r[elec][1] - disp[elec][1] /*i[ion][1]*/ + dist[elec] * qp[tid][1]; in find_core_electrons_PBC_kernel()
328 … blockPos[posIndex + tid][2] = r[elec][2] - disp[elec][2] /*i[ion][2]*/ + dist[elec] * qp[tid][2]; in find_core_electrons_PBC_kernel()
330 …(disp[elec][0] * qp[tid][0] + disp[elec][1] * qp[tid][1] + disp[elec][2] * qp[tid][2]) / dist[elec… in find_core_electrons_PBC_kernel()
344 …(disp[elec][0] * qp[tid][0] + disp[elec][1] * qp[tid][1] + disp[elec][2] * qp[tid][2]) / dist[elec… in find_core_electrons_PBC_kernel()
525 for (int elec = 0; elec < elecEnd; elec++) in find_core_electrons_kernel() local
672 for (int elec = 0; elec < elecEnd; elec++) in find_core_electrons_kernel() local
686 …(disp[elec][0] * qp[tid][0] + disp[elec][1] * qp[tid][1] + disp[elec][2] * qp[tid][2]) / dist[elec… in find_core_electrons_kernel()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/actin-dimer/UHBD/
H A Dnuc.3-4.inp34 print elec zenerg all end
35 print elec energy all end
36 print elec self all end
37 print elec fdcoul all end
38 print elec tenerg all end
56 print elec zenerg mol 1 end
57 print elec energy mol 1 end
58 print elec self mol 1 end
59 print elec fdcoul mol 1 end
60 print elec tenerg mol 1 end
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/ion-protein/UHBD/
H A Dsmall491.inp34 print elec zenerg all end
35 print elec energy all end
36 print elec self all end
37 print elec fdcoul all end
38 print elec tenerg all end
58 print elec zenerg mol 1 end
59 print elec energy mol 1 end
60 print elec self mol 1 end
61 print elec fdcoul mol 1 end
62 print elec tenerg mol 1 end
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