| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | electrons.f90 | 14 SUBROUTINE electrons() subroutine
57 REAL(DP) :: charge
59 REAL(DP) :: exxen
62 INTEGER :: idum
64 INTEGER :: iter
66 INTEGER :: printout, ik, ios
68 REAL(DP) :: tr2_min
70 REAL(DP) :: tr2_final
73 LOGICAL :: first, exst
75 LOGICAL :: DoLoc
[all …]
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ParticleIO/tests/ |
| H A D | test_xml_io.cpp | 66 ParticleSet ions, electrons; variable
126 ParticleSet electrons; variable
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| H A D | test_xml_mass.cpp | 78 ParticleSet ions, electrons; variable
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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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| /dports/science/cdk/cdk-cdk-2.3/base/standard/src/main/java/org/openscience/cdk/aromaticity/ |
| H A D | AtomTypeModel.java | 85 final int[] electrons = new int[nAtoms]; in contribution() local
157 Integer electrons = TYPES.get(atom.getAtomTypeName()); in electronsForAtomType() local
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| H A D | Aromaticity.java | 187 final int[] electrons = model.contribution(molecule, ringSearch); in findBonds() local
310 private static int[] subset(final int[] electrons) { in subset()
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| H A D | PiBondModel.java | 49 int[] electrons = new int[n]; in contribution() local
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| H A D | DaylightModel.java | 91 int[] electrons = new int[n]; in contribution() local
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| /dports/science/qmcpack/qmcpack-3.11.0/docs/ |
| H A D | lab_qmc_statistics.rst | 729 Calculating the efficiency
746 Scaling up
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
| H A D | integrator.c | 199 #define dft_integrate_collect_info(electrons) argument
213 real electrons; in dft_integrate() local
314 real electrons; in dft_integrate_ao() local
463 real electrons; /* alpha electrons only most of the time */ in dft_integrate_ao_bl() local
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| H A D | gen-so-int.c | 121 real electrons, *so_ints; in FSYM() local
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| H A D | eval-dso.c | 149 real electrons, *dmat; in FSYM() local
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| /dports/science/latte/LATTE-1.2.2/tools/DLtab/ |
| H A D | DLtab.py | 260 def printEE(electrons): argument
318 electrons = [] variable
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| /dports/science/ergo/ergo-3.8/source/dft/ |
| H A D | xc_matrix_sparse.cc | 196 real electrons; in getXC() local
280 real electrons; in getXC_mt() local
373 real electrons; in getXC() local
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| H A D | lin_trans.cc | 257 real electrons = 0; in dft_lin_respao() local
313 real electrons; member
349 real electrons = 0; in dft_lin_resp_mt() local
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| H A D | xc_matrix.cc | 264 real electrons; in dft_get_xc() local
387 real electrons; in dft_get_xc_mt() local
453 real electrons; in dft_get_uxc() local
546 real electrons = 0; in dft_get_uxc_mt() local
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| H A D | integrator.cc | 195 real electrons; /* alpha electrons only most of the time */ in dft_integrate() local
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| /dports/lang/rust/rustc-1.58.1-src/src/test/ui/lint/ |
| H A D | unreachable_pub-pub_crate.rs | 22 pub(crate) electrons: usize field
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| /dports/science/cdk/cdk-cdk-2.3/base/standard/src/main/java/org/openscience/cdk/tools/manipulator/ |
| H A D | MoleculeSetManipulator.java | 55 … public static void removeElectronContainer(IAtomContainerSet set, IElectronContainer electrons) { in removeElectronContainer()
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| H A D | AtomContainerSetManipulator.java | 77 … public static void removeElectronContainer(IAtomContainerSet set, IElectronContainer electrons) { in removeElectronContainer()
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| H A D | ReactionSetManipulator.java | 67 public static void removeElectronContainer(IReactionSet set, IElectronContainer electrons) { in removeElectronContainer()
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/ |
| H A D | pwscf.py | 34 electrons=None, argument
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/FD/ |
| H A D | fd.f90 | 55 character(3000) :: control,electrons,system2,kpoints variable
78 NAMELIST /verbatim/ control,electrons,system2,kpoints local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
| H A D | qmregion.cc | 168 Index electrons = orb_.getNumberOfAlphaElectrons() * 2; in charge() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
| H A D | qmregion.cc | 168 Index electrons = orb_.getNumberOfAlphaElectrons() * 2; in charge() local
|