| /dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/ |
| H A D | radial_grids.f90 | 244 subroutine hartree(k,nst,mesh,grid,f,vh) subroutine
250 k, & ! input: the k of the equation
251 nst, & ! input: at low r, f goes as r**nst
252 mesh ! input: the dimension of the mesh
255 grid ! input: the radial grid
257 f(mesh) ! input: the 4\pi r2 \rho function
259 vh(mesh) ! output: the required solution
286 if (mesh.ne.grid%mesh) call upf_error('hartree',' grid dimension mismatch',1) argument
298 100 format(5x,'stop in "hartree": k=',i3,' nst=',i3) argument
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| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | m_hartree_add.F90 | 45 real(dp) :: hartree component
53 real(dp) :: hartree component
61 real(dp) :: hartree component
69 real(dp) :: hartree component
77 real(dp) :: hartree component
85 real(dp) :: hartree component
93 real(dp) :: hartree component
100 real(dp) :: hartree component
107 real(dp) :: hartree component
300 real(dp), intent(in) :: hartree local
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/utilities/ |
| H A D | __init__.py | 112 def hartree(l: int, nrdr: np.ndarray, r: np.ndarray, vr: np.ndarray) -> None: function
321 hartree = _gpaw.hartree # noqa variable
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ppconvert/src/common/ |
| H A D | DFTAtom.h | 42 …void CalcEnergies(double& kinetic, double& potential, double& hartree, double& XC){assert(0&&"unim… in CalcEnergies()
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| /dports/science/berkeleygw/BGW-2.0.0/Visual/ |
| H A D | common.py | 21 hartree = 27.21138505 variable
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/ |
| H A D | dft.c | 132 void set_Hartree_DFT(int hartree) in set_Hartree_DFT()
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/ |
| H A D | dft.c | 132 void set_Hartree_DFT(int hartree) in set_Hartree_DFT()
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_energy_types.F | 36 hartree, & component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_energy_types.F | 35 hartree, & component
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Utilities/ |
| H A D | unit_conversion.h | 151 hartree, enumerator
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
| H A D | unit_converter.py | 135 hartree = Unit('energy' ,'Hartree' ,'Ha' ,Ha ) variable in UnitConverter
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| /dports/science/gabedit/GabeditSrc251_300720/src/Utils/ |
| H A D | ConvUtils.c | 50 gdouble hartree = hbar*hbar/a0/a0/me; in get_energy_data() local
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/molecule/ |
| H A D | atominfo.cc | 317 Ref<Units> hartree = new Units("hartree"); in load_values() local
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| /dports/science/dftbplus/dftbplus-19.1/external/poisson/ |
| H A D | parameters.F90 | 49 real(kind=dp), public :: hartree, a_u variable
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
| H A D | libint2_calls.cc | 307 Eigen::MatrixXd hartree = Eigen::MatrixXd::Zero(dmat.rows(), dmat.cols()); in Compute4c() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
| H A D | libint2_calls.cc | 307 Eigen::MatrixXd hartree = Eigen::MatrixXd::Zero(dmat.rows(), dmat.cols()); in Compute4c() local
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| /dports/science/py-gpaw/gpaw-21.6.0/c/ |
| H A D | utilities.c | 511 PyObject* hartree(PyObject *self, PyObject *args) in hartree() function
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KIM/ |
| H A D | kim_units.cpp | 327 hartree = 405, enumerator
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| /dports/science/tinker/tinker/openmm/ |
| H A D | ommstuf.cpp | 802 double hartree; member
1800 double* ekcal, double* bohr, double* hartree, in set_units_data_()
|