| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
| H A D | dispdftd3.F90 | 105 subroutine DispDftD3_init(this, inp, nAtom, species0, speciesNames, latVecs) argument
117 integer, intent(in) :: species0(:) local
161 subroutine updateCoords(this, neigh, img2CentCell, coords, species0) argument
176 integer, intent(in) :: species0(:) local
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| H A D | dispiface.F90 | 60 integer, intent(in) :: species0(:) local
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| H A D | dispuff.F90 | 110 subroutine DispUff_init(this, inp, nAtom, species0, latVecs) argument
122 integer, intent(in), optional :: species0(:) local
191 subroutine updateCoords(this, neigh, img2CentCell, coords, species0) argument
206 integer, intent(in) :: species0(:) local
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| H A D | dispslaterkirkw.F90 | 220 subroutine updateCoords(this, neigh, img2CentCell, coords, species0) argument
235 integer, intent(in) :: species0(:) local
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| H A D | dispcommon.F90 | 158 subroutine addDispEGr_per_species(nAtom, coords, species0, nNeighbourSK, iNeighbour, neighDist2,& argument
168 integer, intent(in) :: species0(:) local
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| H A D | periodic.F90 | 268 & coord0, species0, cutoff, rCellVec, symmetric) argument
292 integer, intent(in) :: species0(:) local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_timedep/ |
| H A D | linresp.F90 | 274 & coords0, sccCalc, dqAt, species0, iNeighbour, img2CentCell, orb, tWriteTagged, fdTagged,& argument
308 integer, intent(in) :: species0(:) local
355 & coords0, sccCalc, dqAt, species0, iNeighbour, img2CentCell, orb, skHamCont, skOverCont,& argument
390 integer, intent(in) :: species0(:) local
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| H A D | linrespcommon.F90 | 384 & occNr, getij, gamma, species0, spinW, onsMEs, orb, transChrg) argument
426 integer, intent(in) :: species0(:) local
548 subroutine onsiteEner(spin, sym, wnij, win, nmatup, iAtomStart, getij, species0, stimc,& argument
558 integer, intent(in) :: species0(:) local
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| H A D | linrespgrad.F90 | 77 & coord0, nexc, nstat0, symc, SSqr, filling, species0, HubbardU, spinW, rnel, iNeighbour,& argument
124 integer, intent(in) :: species0(:) local
679 & grndEigVecs, filling, getij, gammaMat, species0, spinW, transChrg, fdArnoldiDiagnosis,& argument
719 integer, intent(in) :: species0(:) local
1101 & species0, grndEigVal, stimc, c, gammaMat, spinW, omega, sym, rhs, t, wov, woo, wvv,& argument
1135 integer, intent(in) :: species0(:) local
1713 subroutine addGradients(sym, nxov, natom, species0, iAtomStart, norb, homo, nocc, nmatup, getij,& argument
1727 integer, intent(in) :: species0(:) local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/ |
| H A D | initprogram.F90 | 178 integer, allocatable, target :: species0(:) variable
3886 subroutine initTransportArrays(tUpload, tPoisson, transpar, species0, orb, nAtom, nSpin,& argument
3899 integer, intent(in) :: species0(:) local
4422 subroutine initRangeSeparated(nAtom, species0, speciesName, hubbU, rangeSepInp, tSpin, rangeSep,& argument
4429 integer, intent(in) :: species0(:) local
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| H A D | main.F90 | 1054 subroutine handleCoordinateChange(env, coord0, latVec, invLatVec, species0, cutOff, orb,& argument
1074 integer, intent(in) :: species0(:) local
3488 & iEqBlockDftbuLS, species0, nUJ, iUJ, niUJ, qiBlockIn, iEqBlockOnSite, iEqBlockOnSiteLS) argument
3563 integer, intent(in), allocatable :: species0(:) local
3804 subroutine expandCharges(qRed, orb, nIneqOrb, iEqOrbitals, qOrb, qBlock, iEqBlockDftbu, species0,& argument
3829 integer, intent(in), allocatable :: species0(:) local
4176 & qInput, qInpRed, iEqBlockDftbu, qBlockIn, species0, nUJ, iUJ, niUJ, iEqBlockDftbuLS,& argument
4207 integer, intent(in), allocatable :: species0(:) local
5674 & mass, cellVol, invLatVec, species0, indMovedAtom, tStress, tBarostat, energy, coord0,& argument
5702 integer, intent(in) :: species0(:) local
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| H A D | mainio.F90 | 2129 subroutine writeDetailedXml(runId, speciesName, species0, coord0Out, tPeriodic, latVec, tRealHS,& argument
2139 integer, intent(in) :: species0(:) local
3622 & tPeriodic, tPrintMulliken, species0, speciesName, latVec, iGeoStep, iLatGeoStep, nSpin,& argument
3650 integer, intent(in) :: species0(:) local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_extlibs/ |
| H A D | negf_int.F90 | 1771 & cellVec, rCellVec, orb, kPoints, kWeights, coord0, species0, speciesName, chempot, & argument
1820 integer, intent(in) :: species0(:) variable
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