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Minor clean-up #7

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Merged
vanderhe merged 2 commits into from
Feb 28, 2025
Merged

Minor clean-up #7

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e479d64
Minor clean-up
bhourahine Feb 27, 2025
3ed71de
Trap for non MPI routine
bhourahine Feb 27, 2025
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Binary file removed HFX-stress/hfx_stress.pdf
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0 HFX-stress/hfx_stress.tex → doc/dftb+/code/source/tex/hfx_stress.tex
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2 changes: 2 additions & 0 deletions src/dftbp/dftb/sparse2dense.F90
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Expand Up @@ -33,7 +33,9 @@ module dftbp_dftb_sparse2dense
public :: unpackHelicalHS, packHelicalHS
public :: getSparseDescriptor
public :: getUnpackedOverlapPrime_real, getUnpackedOverlapPrime_kpts
#:if not WITH_SCALAPACK
public :: getUnpackedOverlapStress_real
#:endif

#:if WITH_SCALAPACK
public :: unpackHSRealBlacs, unpackHSCplxBlacs, unpackHPauliBlacs, unpackSPauliBlacs
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30 changes: 19 additions & 11 deletions src/dftbp/dftbplus/main.F90
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Expand Up @@ -6382,9 +6382,9 @@ end subroutine getEDensityMtxFromPauliEigvecs
!> Calculates the gradients
subroutine getGradients(env, parallelKS, boundaryConds, sccCalc, tblite, isExtField, isXlbomd,&
& nonSccDeriv, rhoPrim, ERhoPrim, qOutput, q0, skHamCont, skOverCont, repulsive,&
& neighbourList, symNeighbourList, nNeighbourSK, nNeighbourCamSym, iCellVec, cellVecs, cellVol,&
& rCellVecs, recVecs2p, species, img2CentCell, iSparseStart, orb, potential, coord, derivs,&
& groundDerivs, tripletderivs, mixedderivs, iRhoPrim, thirdOrd, solvation,&
& neighbourList, symNeighbourList, nNeighbourSK, nNeighbourCamSym, iCellVec, cellVecs,&
& cellVol, rCellVecs, recVecs2p, species, img2CentCell, iSparseStart, orb, potential, coord,&
& derivs, groundDerivs, tripletderivs, mixedderivs, iRhoPrim, thirdOrd, solvation,&
& areSolventNeighboursSym, qDepExtPot, chrgForces, dispersion, hybridXc, SSqrReal, ints,&
& denseDesc, halogenXCorrection, tHelical, coord0, deltaDftb, tPeriodic, tRealHS, kPoint,&
& kWeight, densityMatrix, errStatus)
Expand Down Expand Up @@ -6622,10 +6622,14 @@ subroutine getGradients(env, parallelKS, boundaryConds, sccCalc, tblite, isExtFi
end do
end do

st(:,:) = st / cellVol

print *, 'Virial Block stress'
print *, st
print *, 'Virial tensor'
write(stdOut,"(3F20.12)")st
if (tPeriodic) then
st(:,:) = st / cellVol
write(stdout,*)
write(stdout,*)'Virial Block stress'
write(stdOut,"(3F20.12)")st
end if
end if
end if

Expand Down Expand Up @@ -6766,10 +6770,14 @@ subroutine getGradients(env, parallelKS, boundaryConds, sccCalc, tblite, isExtFi
end do
end do

st(:,:) = st / cellVol

print *, 'Virial total stress'
print *, st
print *, 'Virial tensor'
write(stdOut,"(3F20.12)")st
if (tPeriodic) then
st(:,:) = st / cellVol
write(stdout,*)
write(stdout,*)'Virial Block stress'
write(stdOut,"(3F20.12)")st
end if

end subroutine getGradients

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