| /dports/science/elk/elk-7.2.42/utilities/elk-optics/ |
| H A D | elk-optics.py | 67 def write_optical_properties(energies, eps_cplx, component): argument
114 energies, eps_cplx = read_epsilon(filename) variable
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| /dports/science/siesta/siesta-4.1.5/Util/Scripting/old-python-interface/ |
| H A D | client.py | 29 energies = [] variable
31 energies = [] variable
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| /dports/biology/protomol/protomol/framework/forces/ |
| H A D | MagneticDipoleForce.h | 45 static void accumulateEnergy(ScalarStructure* energies, Real energy) { in accumulateEnergy()
48 …static Real getEnergy(const ScalarStructure* energies) {return (*energies)[ScalarStructure::OTHER]… in getEnergy()
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| H A D | SystemTimeForce.cpp | 15 ScalarStructure* energies){ in evaluate()
27 ScalarStructure* energies){ in parallelEvaluate()
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| H A D | GravitationForce.h | 45 …static void accumulateEnergy(ScalarStructure* energies, Real energy) {(*energies)[ScalarStructure:… in accumulateEnergy()
46 …static Real getEnergy(const ScalarStructure* energies) {return (*energies)[ScalarStructure::OTHER]… in getEnergy()
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| H A D | SystemCompareForce.cpp | 17 ScalarStructure* energies){ in evaluate()
29 ScalarStructure* energies){ in parallelEvaluate()
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| H A D | ExtendedTimeForce.cpp | 16 ScalarStructure* energies){ in evaluate()
30 ScalarStructure* energies){ in parallelEvaluate()
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| H A D | ExtendedCompareForce.cpp | 16 ScalarStructure* energies){ in evaluate()
30 ScalarStructure* energies){ in parallelEvaluate()
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| H A D | CoulombEwaldRealForce.h | 61 static void accumulateEnergy(ScalarStructure* energies, Real energy) { in accumulateEnergy()
65 …static Real getEnergy(const ScalarStructure* energies) {return (*energies)[ScalarStructure::COULO… in getEnergy()
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| H A D | CoulombMultiGridDirectForce.h | 50 static void accumulateEnergy(ScalarStructure* energies, Real energy) { in accumulateEnergy()
54 …static Real getEnergy(const ScalarStructure* energies) {return (*energies)[ScalarStructure::COULO… in getEnergy()
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| H A D | LennardJonesForce.h | 56 static void accumulateEnergy(ScalarStructure* energies, Real energy) { in accumulateEnergy()
59 …static Real getEnergy(const ScalarStructure* energies) {return (*energies)[ScalarStructure::LENNA… in getEnergy()
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| H A D | LennardJonesTableForce.h | 59 static void accumulateEnergy(ScalarStructure* energies, Real energy) { in accumulateEnergy()
63 …static Real getEnergy(const ScalarStructure* energies) {return (*energies)[ScalarStructure::LENNA… in getEnergy()
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| H A D | CoulombEwaldRealTableForce.h | 56 static void accumulateEnergy(ScalarStructure* energies, Real energy) { in accumulateEnergy()
60 …static Real getEnergy(const ScalarStructure* energies) {return (*energies)[ScalarStructure::COULO… in getEnergy()
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| H A D | NonbondedCutoffSystemForce.h | 56 ScalarStructure* energies) { in evaluate()
70 ScalarStructure* energies) { in parallelEvaluate()
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| H A D | BondSystemForce.h | 83 ScalarStructure* energies) in evaluate()
97 ScalarStructure* energies) in calcBond()
156 ScalarStructure* energies) in parallelEvaluate()
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| H A D | ElectricFieldSystemForce.h | 122 ScalarStructure* energies){ in evaluate()
132 ScalarStructure* energies){ in parallelEvaluate()
153 ScalarStructure* energies, int from, int to){ in doEvaluate()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Spectrum/ |
| H A D | DOS.c | 38 static void createDOSSpectrumWin(gint numberOfStates, gdouble* energies, gdouble* intensities) in createDOSSpectrumWin()
81 gdouble* energies = NULL; in read_gabedit_file() local
158 gdouble* energies = NULL; in read_sample_1column_file() local
222 gdouble* energies = NULL; in createDOSSpectrumFromEnergiesTable() local
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| H A D | UVSpectrum.c | 158 static void createUVSpectrumWin(gint numberOfStates, gdouble* energies, gdouble* intensities) in createUVSpectrumWin()
222 gdouble* energies = NULL; in read_gabedit_molden_file() local
368 gdouble* energies = NULL; in read_gamess_file() local
462 gdouble* energies = NULL; in read_firefly_file() local
542 gdouble* energies = NULL; in read_gaussian_file() local
614 gdouble* energies = NULL; in read_qchem_file_str() local
888 gdouble *energies = NULL; in read_orca_file() local
970 gdouble *energies = NULL; in read_nwchem_tddft_file() local
1052 gdouble *energies = NULL; in read_nwchem_eom_file() local
1254 gdouble *energies = NULL; in read_psicode_eom_file() local
[all …]
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| /dports/science/py-ase/ase-3.22.0/ase/dft/ |
| H A D | dos.py | 105 def linear_tetrahedron_integration(cell, eigs, energies, argument
167 def lti_dos(simplices, eigs, weights, energies, dos, world): argument
186 def lti_dos1(e, w, energies, dos): argument
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/magnetism/ |
| H A D | heisenberg.py | 40 def __init__(self, ordered_structures, energies, cutoff=0.0, tol=0.02): argument
722 def __init__(self, structures, energies, screen=False): argument
752 def _do_cleanup(structures, energies): argument
816 def _do_screen(structures, energies): argument
871 energies=None, argument
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| /dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/ |
| H A D | frozen_phonons.py | 32 qpt_frac_coords, scale_matrix, energies=None): argument
60 def energies(self): member in FrozenPhonon
67 def energies(self, energies): member in FrozenPhonon
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| /dports/science/py-ase/ase-3.22.0/ase/cluster/ |
| H A D | wulff.py | 7 def wulff_construction(symbol, surfaces, energies, size, structure, argument
177 def make_atoms(symbol, surfaces, energies, factor, structure, latticeconstant): argument
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| /dports/audio/aubio/aubio-0.4.9/python/demos/ |
| H A D | demo_mel-energy.py | 27 energies = zeros((40,)) variable
39 energies = vstack( [energies, new_energies] ) variable
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| /dports/audio/py-aubio/aubio-0.4.9/python/demos/ |
| H A D | demo_mel-energy.py | 27 energies = zeros((40,)) variable
39 energies = vstack( [energies, new_energies] ) variable
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| /dports/science/bagel/bagel-1.2.2/src/asd/dmrg/ |
| H A D | asd_dmrg.h | 77 const std::vector<double>& energies() const { return energies_; } in energies() function
78 double energies(const int i) const { return energies_.at(i); } in energies() function
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