Searched refs:energyPerAtom (Results 1 – 2 of 2) sorted by relevance
| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
| H A D | chargeconstr.F90 | 136 subroutine ChrgConstr_addEnergyPerAtom(sf, energyPerAtom, chargesPerAtom) argument
142 real(dp), intent(inout) :: energyPerAtom(:) local
148 @:ASSERT(size(energyPerAtom) == sf%nAtom)
149 @:ASSERT(size(energyPerAtom) == sf%nAtom)
151 energyPerAtom = energyPerAtom + sf%shift * (chargesPerAtom - sf%refCharges) / real(sf%kappa, dp)
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| H A D | thirdorder.F90 | 307 subroutine getEnergyPerAtom(this, energyPerAtom) argument
309 real(dp), intent(out) :: energyPerAtom(:) local
311 @:ASSERT(size(energyPerAtom) == this%nAtoms)
313 energyPerAtom(:) = (1.0_dp / 3.0_dp) * (&
325 subroutine getEnergyPerAtomXlbomd(this, qOut, q0, species, orb, energyPerAtom) argument
343 real(dp), intent(out) :: energyPerAtom(:) local
357 energyPerAtom(:) = sum(this%shift1 * qOutShell, dim=1)&
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