Searched refs:naturalOrbs (Results 1 – 3 of 3) sorted by relevance
| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_timedep/ |
| H A D | linresp.F90 | 357 & rhoSqr, occNatural, naturalOrbs) argument
436 real(dp), intent(inout), allocatable :: naturalOrbs(:,:,:) local
444 @:ASSERT(allocated(occNatural) .eqv. allocated(naturalOrbs))
461 & excgradient, derivator, rhoSqr, occNatural, naturalOrbs)
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| H A D | linrespgrad.F90 | 82 & naturalOrbs) argument
233 real(dp), intent(out), optional :: naturalOrbs(:,:,:) local
321 @:ASSERT(present(occNatural) .eqv. present(naturalOrbs))
354 tZVector = tForces .or. tMulliken .or. tCoeffs .or. present(naturalOrbs)
649 & tCoeffs, tGrndState, occNatural, naturalOrbs)
2003 & occNatural, naturalOrbs) argument
2030 real(dp), intent(out), optional :: naturalOrbs(:,:,:) local
2048 naturalOrbs(:,:,1) = t2
2049 call evalCoeffs(naturalOrbs(:,:,1), occNatural, grndEigVecs(:,:,1))
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/ |
| H A D | main.F90 | 4121 real(dp), allocatable :: naturalOrbs(:,:,:) local
4148 allocate(naturalOrbs(orb%nOrb, orb%nOrb, 1))
4153 & energies, excitedDerivs, nonSccDeriv, rhoSqrReal, occNatural, naturalOrbs)
4157 & naturalOrbs, work, fileName="excitedOrbs")
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