Searched refs:excgrad (Results 1 – 1 of 1) sorted by relevance
| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_timedep/ |
| H A D | linrespgrad.F90 | 221 real(dp), intent(out), optional :: excgrad(:,:) local
315 @:ASSERT(present(excgrad) .eqv. present(shift))
318 @:ASSERT(present(excgrad) .eqv. present(rhoSqr))
346 if (present(excgrad)) then
347 if (size(excgrad) > 0) then
1812 real(dp), intent(out) :: excgrad(:,:) local
1840 excgrad = 0.0_dp
1959 excgrad(:,iAt1) = excgrad(:,iAt1) + dgab(:) * ( tmp3a + tmp3b )
1960 excgrad(:,iAt2) = excgrad(:,iAt2) - dgab(:) * ( tmp3a + tmp3b )
1990 excgrad(xyz,iAt1) = excgrad(xyz,iAt1)&
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