Commit 2963323b authored by Robin Hilgers's avatar Robin Hilgers

Some fixes. Still issues at 'Updating Energy'

parent a6bbba32
......@@ -96,19 +96,19 @@ CONTAINS
IF ((sliceplot%iplot.NE.0 ).AND. (mpi%irank==0) ) THEN
IF (noco%l_noco) THEN
CALL pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
cell,input,noco,oneD,sliceplot)
!CALL pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
! cell,input,noco,oneD,sliceplot)
ENDIF
ENDIF
IF (mpi%irank == 0) THEN
IF (sliceplot%iplot.NE.0) THEN
CALL timestart("Plotting")
IF (input%strho) CALL juDFT_error("strho = T and iplot=/=0",calledby = "optional")
CALL plotdop(oneD,dimension,stars,vacuum,sphhar,atoms,&
input,sym,cell,sliceplot,noco)
CALL timestop("Plotting")
!CALL timestart("Plotting")
!IF (input%strho) CALL juDFT_error("strho = T and iplot=/=0",calledby = "optional")
!CALL plotdop(oneD,dimension,stars,vacuum,sphhar,atoms,&
! input,sym,cell,sliceplot,noco)
!CALL timestop("Plotting")
END IF
ENDIF ! mpi%irank == 0
!
......@@ -167,7 +167,7 @@ CONTAINS
ENDIF ! mpi%irank == 0
IF (sliceplot%iplot.NE.0) CALL juDFT_end("density plot o.k.",mpi%irank)
!IF (sliceplot%iplot.NE.0) CALL juDFT_end("density plot o.k.",mpi%irank)
IF (input%strho) CALL juDFT_end("starting density generated",mpi%irank)
IF (input%swsp) CALL juDFT_end("spin polarised density generated",mpi%irank)
IF (input%lflip) CALL juDFT_end("magnetic moments flipped",mpi%irank)
......
......@@ -14,7 +14,6 @@ MODULE m_plot
USE m_xsf_io
USE m_fft2d
USE m_fft3d
USE m_types
USE m_rotdenmat
PRIVATE
......@@ -83,20 +82,17 @@ CONTAINS
CALL cden%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
CALL mden%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
cden%mt(:,0:,1:,1) = denmat%mt(:,0:,1:,1)+denmat%mt(:,0:,1:,2)
cden%pw(1:,1) = denmat%pw(1:,1)+denmat%pw(1:,2)
cden%vacz(1:,1:,1) = denmat%vacz(1:,1:,1)+denmat%vacz(1:,1:,2)
cden%vacxy(1:,1:,1:,1) = denmat%vacxy(1:,1:,1:,1)+denmat%vacxy(1:,1:,1:,2)
CALL SpinsToChargeAndMagnetisation(denmat)
cden%mt(:,0:,1:,1) = denmat%mt(:,0:,1:,1)
cden%pw(1:,1) = denmat%pw(1:,1)
cden%vacz(1:,1:,1) = denmat%vacz(1:,1:,1)
cden%vacxy(1:,1:,1:,1) = denmat%vacxy(1:,1:,1:,1)
mden%mt(:,0:,1:,1) = denmat%mt(:,0:,1:,2)
mden%pw(1:,1) = denmat%pw(1:,2)
mden%vacz(1:,1:,1) = denmat%vacz(1:,1:,2)
mden%vacxy(1:,1:,1:,1) = denmat%vacxy(1:,1:,1:,2)
mden%mt(:,0:,1:,1) = denmat%mt(:,0:,1:,1)-denmat%mt(:,0:,1:,2)
mden%pw(1:,1) = denmat%pw(1:,1)-denmat%pw(1:,2)
mden%vacz(1:,1:,1) = denmat%vacz(1:,1:,1)-denmat%vacz(1:,1:,2)
mden%vacxy(1:,1:,1:,1) = denmat%vacxy(1:,1:,1:,1)-denmat%vacxy(1:,1:,1:,2)
CALL ChargeAndMagnetisationToSpins(denmat)
END SUBROUTINE vectorsplit
......@@ -106,7 +102,7 @@ CONTAINS
! Takes a 2x2 potential/density matrix and rearanges it into four plottable
! seperate ones (e.g. rho_mat ---> n, mx, my, mz).
!
! This is basically 1:1 the old pldngen.f90 routine, courtesy of Philipp Kurz.
! This is basically 1:1 the old pldngen.f90 routine, courtesy of Philipp Kurz
IMPLICIT NONE
......@@ -809,13 +805,17 @@ CONTAINS
score = .FALSE.
IF (input%jspins.EQ.2) THEN
IF (noco%l_noco) THEN
CALL timestart("Hallo, ich sollte hier nicht sein. 1")
CALL matrixplot(mpi,sym,stars,atoms,sphhar,vacuum,cell,input, &
noco,oneD,sliceplot,factor,denmat,score,denName)
CALL timestop("Hallo, ich sollte hier nicht sein. 1")
ELSE
CALL vectorplot(stars,vacuum,atoms,sphhar,input,noco,oneD,cell,sym,denmat,sliceplot,score,denName)
END IF
ELSE
CALL timestart("Hallo, ich sollte hier nicht sein. 2")
CALL savxsf(oneD,stars,vacuum,sphhar,atoms,input,sym,cell,sliceplot,noco,score,denName,denmat)
CALL timestop("Hallo, ich sollte hier nicht sein. 2")
END IF
END IF
END SUBROUTINE procplot
......
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