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Searched defs:Hartree (Results 1 – 10 of 10) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ppconvert/src/common/
H A DDFTAtom.h25 CubicSplineCommon Hartree; variable
/dports/science/py-phonopy/phonopy-2.11.0/phonopy/
H A Dunits.py53 Hartree = Me * EV / 16 / pi**2 / Epsilon0**2 / Hbar**2 # Hartree [eV] 27.211398 variable
/dports/science/phonopy/phonopy-2.11.0/phonopy/
H A Dunits.py53 Hartree = Me * EV / 16 / pi**2 / Epsilon0**2 / Hbar**2 # Hartree [eV] 27.211398 variable
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/
H A Dqeh.py9 Hartree = ase.units.Hartree variable
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/dftengine/
H A Ddftengine.cc602 Eigen::MatrixXd Hartree = both_alpha[0] + both_beta[0]; in RunAtomicDFT_unrestricted() local
611 Eigen::MatrixXd Hartree = ERIs_atom.CalculateERIs_4c( in RunAtomicDFT_unrestricted() local
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/dftengine/
H A Ddftengine.cc602 Eigen::MatrixXd Hartree = both_alpha[0] + both_beta[0]; in RunAtomicDFT_unrestricted() local
611 Eigen::MatrixXd Hartree = ERIs_atom.CalculateERIs_4c( in RunAtomicDFT_unrestricted() local
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_CubicNaturalSpline__MD_853402641673_002/
H A DEAM_Implementation.cpp1289 double const Hartree = 27.2; // ev in ReinterpolateAndMix() local
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_Dynamo__MD_120291908751_005/
H A DEAM_Implementation.cpp1289 double const Hartree = 27.2; // ev in ReinterpolateAndMix() local
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticClampedSpline__MD_532469991695_003/
H A DEAM_Implementation.cpp1289 double const Hartree = 27.2; // ev in ReinterpolateAndMix() local
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EAM_QuinticHermiteSpline__MD_029719603993_003/
H A DEAM_Implementation.cpp1289 double const Hartree = 27.2; // ev in ReinterpolateAndMix() local