Third order SCC stress components #139
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aradi
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May 2, 2018
prog/dftb+/lib_dftb/thirdorder.F90
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| real(dp) :: rab, tmp, tmp3(3), stTmp(3,3), prefac, vect(3) | ||
| logical :: damping | ||
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| stTmp = 0.0_dp |
aradi
reviewed
May 2, 2018
| if (iNeigh > this%nNeigh(iSp2, iAt1)) then | ||
| cycle | ||
| end if | ||
| vect(:) = coords(:,iAt1) - coords(:,iAt2) |
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I was wondering, whether we should refactor the part below it in a separate routine, as we call it here and also in the forceDC routine.
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Possibly not until the XLBOMD and H5 changes are made compatible.
aradi
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May 2, 2018
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Missing term in the stress for DFTB3 in periodic boundaries added.