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Searched refs:iSCCIter (Results 1 – 3 of 3) sorted by relevance

/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_extlibs/
H A Dnegf_int.F90993 subroutine calcdensity_green(iSCCIter, mpicomm, groupKS, ham, over, iNeighbor, nNeighbor,& argument
1000 subroutine calcdensity_green(iSCCIter, groupKS, ham, over, iNeighbor, nNeighbor,&
1006 integer, intent(in) :: iSCCIter variable
1077 if(iSCCIter.eq.1) then
1107 call negf_density(iSCCIter, iS, iKS, pCsrHam, pCsrOver, mu(:,iS), DensMat=pCsrDens)
1143 subroutine calcEdensity_green(iSCCIter, mpicomm, groupKS, ham, over, iNeighbor, nNeighbor,& argument
1149 subroutine calcEdensity_green(iSCCIter, groupKS, ham, over, iNeighbor, nNeighbor,&
1154 integer, intent(in) :: iSCCIter variable
1213 if(iSCCIter.eq.1) then
1246 call negf_density(iSCCIter, iS, iKS, pCsrHam, pCsrOver, mu(:,iS), EnMat=pCsrEDens)
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/
H A Dmainio.F902520 write(fd, "(I5, E18.8, E18.8, E18.8, E18.8)") iSCCIter, energy%Eelec, diffElec, sccErrorQ
3825 write(stdOut, "(I5,E18.8,E18.8,E18.8)") iSCCIter, Eelec, diffElec, sccErrorQ
3827 write(stdOut, "(I5,E18.8,E18.8,E18.8)") iSCCIter, Eelec, diffElec, sccErrorQ
H A Dmain.F90492 if (allocated(onSiteElements) .and. (iSCCIter > 1 .or. tReadChrg)) then
3598 if ((iSCCIter + iGeoStep) == 1 .and. (nSpin > 1 .or. tMixBlockCharges) .and. .not. tReadChrg)&
3714 if ((iSCCIter + iGeoStep) == 1 .and. (nSpin > 1 .and. .not. tReadChrg)) then