Commit 1df444fc authored by Alexander Neukirchen's avatar Alexander Neukirchen

And more still. Also changed the behaviour of B-plots.

parent 1f86a957
......@@ -39,16 +39,6 @@ MODULE m_constants
INTEGER, PARAMETER :: PLOT_POT_EXT=8
INTEGER, PARAMETER :: PLOT_POT_COU=9
INTEGER, PARAMETER :: PLOT_POT_VXC=10
INTEGER, PARAMETER :: PLOT_SPECIAL=14
INTEGER, PARAMETER :: PLOT_SPECIAL2x=15
INTEGER, PARAMETER :: PLOT_SPECIAL2y=16
INTEGER, PARAMETER :: PLOT_SPECIAL2z=17
INTEGER, PARAMETER :: PLOT_SPECIAL3x=18
INTEGER, PARAMETER :: PLOT_SPECIAL3y=19
INTEGER, PARAMETER :: PLOT_SPECIAL3z=20
INTEGER, PARAMETER :: PLOT_SPECIAL4=21
CHARACTER(2),DIMENSION(0:103),PARAMETER :: namat_const=(/&
'va',' H','He','Li','Be',' B',' C',' N',' O',' F','Ne',&
......
......@@ -157,7 +157,8 @@ CONTAINS
END IF
IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,inDen,PLOT_INPDEN)
CALL makeplots(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, &
noco, inDen, PLOT_INPDEN, sliceplot)
END IF
! Initialize and load inDen density (end)
......@@ -252,8 +253,9 @@ 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(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,vTot,PLOT_POT_TOT)
IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
CALL makeplots(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, &
noco, vTot, PLOT_POT_TOT, sliceplot)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,vCoul,PLOT_POT_COU)
! CALL subPotDen(vxcForPlotting,vTot,vCoul)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,vxcForPlotting,PLOT_POT_VXC
......@@ -385,9 +387,11 @@ CONTAINS
IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CDN including core charge
CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,outDen,PLOT_OUTDEN_Y_CORE)
! CDN subtracted by core charge
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,outDen,PLOT_OUTDEN_N_CORE)
CALL makeplots(stars, atoms, sphhar, vacuum, input, oneD, sym, &
cell, noco, outDen, PLOT_OUTDEN_Y_CORE, sliceplot)
!! CDN subtracted by core charge
! CALL makeplots(stars, atoms, sphhar, vacuum, input, oneD, sym, &
! cell, noco, outDen, PLOT_OUTDEN_N_CORE, sliceplot)
END IF
IF (input%l_rdmft) THEN
......@@ -454,9 +458,12 @@ CONTAINS
IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CDN including core charge
CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,inDen,PLOT_MIXDEN_Y_CORE)
! CDN subtracted by core charge
CALL makeplots(stars, atoms, sphhar, vacuum, input, oneD, sym, &
cell, noco, outDen, PLOT_MIXDEN_Y_CORE, sliceplot)
!! CDN subtracted by core charge
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,inDen,PLOT_MIXDEN_N_CORE)
! CALL makeplots(stars, atoms, sphhar, vacuum, input, oneD, sym, &
! cell, noco, outDen, PLOT_OUTDEN_N_CORE, sliceplot)
END IF
......@@ -483,7 +490,6 @@ CONTAINS
l_cont = l_cont.AND.(iter < 50) ! Security stop for non-converging nested PBE calculations
END IF
IF (hybrid%l_subvxc) THEN
results%te_hfex%valence = 0
END IF
ELSE
l_cont = l_cont.AND.(iter < input%itmax)
......@@ -507,7 +513,7 @@ CONTAINS
END DO scfloop ! DO WHILE (l_cont)
! DIVERGENCE
! DIVERGENCE; TODO: Remove all the B_field stuff and put it into its own routine.
! DO i=1,3
! CALL xcB(i)%init_potden_simple(stars%ng3,atoms%jmtd,sphhar%nlhd,atoms%ntype,atoms%n_u,1,.FALSE.,.FALSE.,POTDEN_TYPE_DEN,vacuum%nmzd,vacuum%nmzxyd,stars%ng2)
......@@ -549,16 +555,9 @@ CONTAINS
! CALL corrB(i)%addPotDen(xcB(i), graddiv(i))
! END DO
! IF ((sliceplot%iplot.NE.0).AND.(mpi%irank==0) ) THEN
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,divB,PLOT_SPECIAL)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,vDiv,PLOT_SPECIAL4)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,graddiv(1),PLOT_SPECIAL2x)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,graddiv(2),PLOT_SPECIAL2y)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,graddiv(3),PLOT_SPECIAL2z)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,xcB(1),PLOT_SPECIAL3x)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,xcB(2),PLOT_SPECIAL3y)
! CALL makeplots(sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,xcB(3),PLOT_SPECIAL3z)
! END IF
! CALL plotBtest(stars, atoms, sphhar, vacuum, input, oneD, sym, cell, &
! noco, divB, vDiv, graddiv(1), graddiv(2), graddiv(3), &
! corrB(1), corrB(2), corrB(3))
CALL add_usage_data("Iterations",iter)
......
......@@ -22,7 +22,6 @@
USE m_ylm
IMPLICIT NONE
!
! TYPE(t_sliceplot),INTENT(IN) :: sliceplot TODO:Remove
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_sphhar),INTENT(IN) :: sphhar
......
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