Commit 9ade4527 authored by Alexander Neukirchen's avatar Alexander Neukirchen

added the first few options to be plotted into fleur.f

parent 979c53a4
......@@ -5,6 +5,13 @@
!--------------------------------------------------------------------------------
MODULE m_fleur
IMPLICIT NONE
INTEGER, PARAMETER :: PLOT_INPDEN_INDEX_const=1
INTEGER, PARAMETER :: PLOT_OUTDEN_Y_CORE_INDEX_const=2
INTEGER, PARAMETER :: PLOT_INPDEN_N_CORE_INDEX_const=3
INTEGER, PARAMETER :: PLOT_POT_TOT_INDEX_const=7
INTEGER, PARAMETER :: PLOT_POT_EXT_INDEX_const=8
INTEGER, PARAMETER :: PLOT_POT_COU_INDEX_const=9
INTEGER, PARAMETER :: PLOT_POT_VXC_INDEX_const=10
CONTAINS
SUBROUTINE fleur_execute(mpi_comm)
......@@ -64,6 +71,7 @@ CONTAINS
USE m_dwigner
USE m_ylm
USE m_metagga
USE m_plot
#ifdef CPP_MPI
USE m_mpi_bc_potden
#endif
......@@ -149,6 +157,11 @@ CONTAINS
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
0,-1.0,results%ef,.FALSE.,inDen)
END IF
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_INPDEN_INDEX_const,inDen)
! END IF
! Initialize and load inDen density (end)
! Initialize potentials (start)
......@@ -241,6 +254,14 @@ CONTAINS
obsolete,cell,oneD,sliceplot,mpi,results,noco,EnergyDen,inDen,vTot,vx,vCoul)
CALL timestop("generation of potential")
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_POT_TOT_INDEX_const,vTot)
! END IF
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_POT_COU_INDEX_const,vCoul)
! END IF
#ifdef CPP_MPI
CALL MPI_BARRIER(mpi%mpi_comm,ierr)
#endif
......@@ -364,6 +385,14 @@ CONTAINS
dimension,kpts,atoms,sphhar,stars,sym,&
enpara,cell,noco,vTot,results,oneD,coreSpecInput,&
archiveType,xcpot,outDen,EnergyDen)
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! IF-statement to check whether we remove core densities
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_OUTDEN_Y_CORE_INDEX_const,outDen)
! ELSE
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_OUTDEN_N_CORE_INDEX_const,outDen)
! END IF
! END IF
IF (input%l_rdmft) THEN
SELECT TYPE(xcpot)
......
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