| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
| H A D | SpaceWarpTransformation.cpp | 6 SpaceWarpTransformation::SpaceWarpTransformation(ParticleSet& elns, const ParticleSet& ions) in SpaceWarpTransformation()
19 void SpaceWarpTransformation::computeSWTIntermediates(ParticleSet& P, const ParticleSet& ions) in computeSWTIntermediates()
54 const ParticleSet& ions, in computeSWT()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/tests/ |
| H A D | test_force_ewald.cpp | 44 ParticleSet ions; variable
137 ParticleSet ions; variable
240 ParticleSet ions; variable
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| H A D | test_coulomb_CUDA.cpp | 45 ParticleSet ions; variable
109 ParticleSet ions; variable
197 MCWalkerConfiguration ions; variable
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| H A D | test_force.cpp | 39 ParticleSet ions; variable
153 ParticleSet ions; variable
289 ParticleSet ions; variable
375 ParticleSet ions; variable
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| H A D | test_hamiltonian_factory.cpp | 49 ParticleSet ions; variable
94 ParticleSet ions; variable
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| H A D | test_coulomb_pbcAA_ewald.cpp | 40 ParticleSet ions; variable
85 ParticleSet ions; variable
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| H A D | test_coulomb_pbcAA.cpp | 42 ParticleSet ions; variable
86 ParticleSet ions; variable
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| H A D | test_coulomb_pbcAB.cpp | 43 ParticleSet ions; variable
119 ParticleSet ions; variable
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| H A D | test_coulomb_pbcAB_ewald.cpp | 41 ParticleSet ions; variable
124 ParticleSet ions; variable
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| H A D | test_bare_kinetic.cpp | 37 ParticleSet ions; variable
118 ParticleSet ions; variable
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/utils/autogen/ |
| H A D | crystal2qmc.py | 428 def write_orb(eigsys,basis,ions,kpt,base="qwalk",kfmt='coord',maxmo_spin=-1): argument
492 def write_sys(lat_parm,basis,eigsys,pseudo,ions,kpt,base="qwalk",kfmt='coord'): argument
576 def write_jast2(lat_parm,ions,base="qwalk"): argument
643 def write_basis(basis,ions,base="qwalk"): argument
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Particle/tests/ |
| H A D | test_distance_table.cpp | 81 ParticleSet ions, electrons; variable
179 ParticleSet ions, electrons; variable
274 ParticleSet ions, electrons; variable
405 ParticleSet ions, electrons; variable
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| H A D | test_particle_pool.cpp | 54 ParticleSet* ions = pp.getParticleSet("ion0"); variable
111 ParticleSet* ions = pp.getParticleSet("ion0"); variable
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ |
| H A D | InitMolecularSystem.cpp | 50 ParticleSet* ions = ptclPool.getParticleSet(source); in put() local
75 void InitMolecularSystem::initAtom(ParticleSet* ions, ParticleSet* els) in initAtom()
97 void InitMolecularSystem::initMolecule(ParticleSet* ions, ParticleSet* els) in initMolecule()
216 void InitMolecularSystem::initWithVolume(ParticleSet* ions, ParticleSet* els) in initWithVolume()
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| /dports/science/octopus/octopus-10.5/src/td/ |
| H A D | propagator_etrs.F90 | 65 subroutine td_etrs(ks, namespace, hm, gr, st, tr, time, dt, ionic_scale, ions, geo, move_ions) argument
130 …subroutine td_etrs_sc(ks, namespace, hm, gr, st, tr, time, dt, ionic_scale, ions, geo, move_ions, … argument
258 subroutine td_aetrs(namespace, hm, gr, st, tr, time, dt, ionic_scale, ions, geo, move_ions) argument
297 subroutine td_caetrs(ks, namespace, hm, gr, st, tr, time, dt, ionic_scale, ions, geo, move_ions) argument
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/tests/ |
| H A D | test_vmc_driver.cpp | 46 ParticleSet ions; variable
135 ParticleSet ions; variable
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| H A D | test_dmc_driver.cpp | 46 ParticleSet ions; variable
136 ParticleSet ions; variable
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| H A D | test_dmc.cpp | 45 ParticleSet ions; variable
140 ParticleSet ions; variable
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | test_pw.cpp | 38 ParticleSet& ions(*ions_uptr); variable
179 ParticleSet& ions(*ions_uptr); variable
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| H A D | test_cartesian_ao.cpp | 46 ParticleSet ions; in test_cartesian_ao() local
113 ParticleSet ions; in test_dirac_ao() local
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| H A D | test_soa_cusp_corr.cpp | 78 ParticleSet ions; variable
251 ParticleSet ions; variable
427 ParticleSet ions; variable
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| H A D | test_MO.cpp | 49 ParticleSet ions; in test_He() local
163 ParticleSet ions; in test_Ne() local
280 ParticleSet ions; in test_HCN() local
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| H A D | test_TrialWaveFunction_He.cpp | 30 ParticleSet& ions, in setup_He_wavefunction()
127 ParticleSet ions; variable
216 ParticleSet ions; variable
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Sandbox/input/ |
| H A D | nio.hpp | 15 inline int count_electrons(const ParticleSet &ions) in count_electrons()
21 Tensor<T, 3> tile_cell(ParticleSet &ions, Tensor<int, 3> &tmat, T scale) in tile_cell()
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| H A D | graphite.hpp | 17 inline int count_electrons(const ParticleSet &ions) in count_electrons()
28 Tensor<T,3> tile_cell(ParticleSet& ions, Tensor<int,3>& tmat, T scale) in tile_cell()
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