Commit 77fd3071 authored by Alexander Neukirchen's avatar Alexander Neukirchen

Update mix.F90

parent b8456f9c
......@@ -17,7 +17,7 @@ contains
SUBROUTINE mix_charge( field, mpi, l_writehistory,&
stars, atoms, sphhar, vacuum, input, sym, cell, noco, &
oneD, archiveType, xcpot, iteration, inDen, outDen, results, l_runhia, nococonv, sliceplot)
oneD, archiveType, xcpot, iteration, inDen, outDen, results, l_runhia)
use m_juDFT
use m_constants
......@@ -46,8 +46,6 @@ contains
TYPE(t_cell),TARGET,INTENT(in) :: cell
TYPE(t_sphhar),TARGET,INTENT(in) :: sphhar
type(t_field), intent(inout) :: field
type(t_nococonv), intent(in) :: nococonv
TYPE(t_sliceplot), INTENT(IN) :: sliceplot
type(t_mpi), intent(in) :: mpi
TYPE(t_atoms),TARGET,INTENT(in) :: atoms
......@@ -65,7 +63,7 @@ contains
TYPE(t_mixvector),ALLOCATABLE :: sm(:), fsm(:)
TYPE(t_mixvector) :: fsm_mag
LOGICAL :: l_densitymatrix,l_firstItU
INTEGER :: it,maxiter,ierr
INTEGER :: it,maxiter
INTEGER :: indStartHIA, indEndHIA
......@@ -198,32 +196,8 @@ contains
! Plots of mixed density
IF ((sliceplot%iplot.NE.0 ) ) THEN
! CDN including core charge
CALL makeplots(stars, atoms, sphhar, vacuum, input, mpi, oneD, sym, &
cell, noco,nococonv, inDen, PLOT_MIXDEN_Y_CORE, 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)
! Break SCF loop if Plots were generated in ongoing run (iplot=/=0). This needs to happen here, as the mixed density
! is the last plot tablet_potden to appear in the scf loop and BEFORE the mixed density is written out (so it is quasi
! post-process).
#ifdef CPP_MPI
CALL MPI_BARRIER(mpi%mpi_comm,ierr)
IF(sliceplot%iplot.NE.0) THEN
CALL juDFT_end("Stopped self consistency loop after plots have been generated.")
!write out mixed density
IF (mpi%irank==0) CALL writeDensity(stars,noco,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
!write out mixed density (but not for a plotting run)
IF ((mpi%irank==0).AND.(sliceplot%iplot.==.0)) CALL writeDensity(stars,noco,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
#ifdef CPP_HDF
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