Commit 9612165e authored by Alexander Neukirchen's avatar Alexander Neukirchen

Update fleur.F90

parent 77fd3071
......@@ -526,7 +526,7 @@ END IF
! mix fi%input and output densities
CALL mix_charge(field2,mpi,(iter==fi%input%itmax.OR.judft_was_argument("-mix_io")),&
stars,fi%atoms,sphhar,fi%vacuum,fi%input,&
fi%sym,fi%cell,fi%noco,fi%oneD,archiveType,xcpot,iter,inDen,outDen,results,hub1data%l_runthisiter,nococonv,fi%sliceplot)
fi%sym,fi%cell,fi%noco,fi%oneD,archiveType,xcpot,iter,inDen,outDen,results,hub1data%l_runthisiter)
!Rotating in local MT frame
IF(fi%noco%l_alignMT.AND.(mpi%irank.EQ.0)) THEN
......@@ -604,6 +604,25 @@ END IF
IF (mpi%irank.EQ.0) THEN
IF (isCurrentXMLElement("iteration")) CALL closeXMLElement('iteration')
END IF
! Plots of mixed density
IF ((fi%sliceplot%iplot.NE.0 ) ) THEN
! CDN including core charge
CALL makeplots(stars, fi%atoms, sphhar, fi%vacuum, fi%input, mpi, fi%oneD, fi%sym, &
fi%cell, fi%noco, nococonv, inDen, PLOT_MIXDEN_Y_CORE, fi%sliceplot)
!! CDN subtracted by core charge
!CALL makeplots(fi%sym,stars,fi%vacuum,fi%atoms,sphhar,fi%input,fi%cell,fi%oneD,fi%noco,fi%sliceplot,inDen,PLOT_MIXDEN_N_CORE)
!CALL makeplots(stars, fi%atoms, sphhar, fi%vacuum, fi%input, fi%oneD, fi%sym, &
!fi%cell, fi%noco, inDen, PLOT_OUTDEN_N_CORE, fi%sliceplot)
END IF
! Break SCF loop if Plots were generated in ongoing run (iplot=/=0). This needs to happen here, as the mixed density
! is the last plottable t_potden to appear in the scf loop and with no mixed density written out (so it is quasi
! post-process).
IF((sliceplot%iplot.NE.0).AND.(mpi%irank.EQ.0)) THEN
CALL juDFT_end("Stopped self consistency loop after plots have been generated.")
END IF
END DO scfloop ! DO WHILE (l_cont)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment