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Commit 979c53a4 authored by Alexander Neukirchen's avatar Alexander Neukirchen
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More subroutines finished; waiting for the central scalarplot

parent 738a4cca
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Showing with 148 additions and 79 deletions
optional/plot.f90
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......@@ -25,7 +25,7 @@ MODULE m_plot
! called within a scf-loop instead of as a post
! process functionality.
!
! A. Neukirchen, September 2019
! A. Neukirchen & R. Hilgers, September 2019
!------------------------------------------------
INTEGER, PARAMETER :: PLOT_INPDEN_const=2 !ind_plot= 1
INTEGER, PARAMETER :: PLOT_OUTDEN_Y_CORE_const=4 !ind_plot= 2
......@@ -33,9 +33,9 @@ MODULE m_plot
INTEGER, PARAMETER :: PLOT_POT_TOT_const=128 !ind_plot= 7
INTEGER, PARAMETER :: PLOT_POT_EXT_const=256 !ind_plot= 8
INTEGER, PARAMETER :: PLOT_POT_COU_const=512 !ind_plot= 9
INTEGER, PARAMETER :: PLOT_POT_VXC_const=1024 !ind_plot=10
!CHARACTER, PARAMETER, DIMENSION(7) :: filenames=(/''/)
PUBLIC :: checkplotinp, genplotinp, doplots, vectorsplit, matrixsplit, scalarplot, vectorplot, matrixplot
INTEGER, PARAMETER :: PLOT_POT_VXC_const=1024 !ind_plot=10
PUBLIC :: checkplotinp, makeplots, procplot, vectorsplit, matrixsplit, scalarplot, vectorplot, matrixplot
CONTAINS
......@@ -50,81 +50,67 @@ CONTAINS
END IF
INQUIRE(file = "plot_inp", exist = newform)
IF (.NOT.newform) THEN CALL genplotinp()
IF (.NOT.newform) THEN
OPEN(20,file ="plot_inp")
WRITE(20,'(i2,a5,l1)') 2,",xsf=",.true.
WRITE(20,*) "&PLOT twodim=t,cartesian=t"
WRITE(20,*) " vec1(1)=10.0 vec2(2)=10.0"
WRITE(20,*) " filename='plot1' /"
WRITE(20,*) "&PLOT twodim=f,cartesian=f"
WRITE(20,*) " vec1(1)=1.0 vec1(2)=0.0 vec1(3)=0.0 "
WRITE(20,*) " vec2(1)=0.0 vec2(2)=1.0 vec2(3)=0.0 "
WRITE(20,*) " vec3(1)=0.0 vec3(2)=0.0 vec3(3)=1.0 "
WRITE(20,*) " grid(1)=30 grid(2)=30 grid(3)=30 "
WRITE(20,*) " zero(1)=0.0 zero(2)=0.0 zero(3)=0.5 "
WRITE(20,*) " filename ='plot2' /"
CLOSE(20)
END IF
END SUBROUTINE checkplotinp
SUBROUTINE genplotinp()
! Generates the necessary plot_inp file that dictates the parameters of all
! generated .xsf files.
OPEN(20,file ="plot_inp")
WRITE(20,'(i2,a5,l1)') 2,",xsf=",.true.
WRITE(20,*) "&PLOT twodim=t,cartesian=t"
WRITE(20,*) " vec1(1)=10.0 vec2(2)=10.0"
WRITE(20,*) " filename='plot1' /"
WRITE(20,*) "&PLOT twodim=f,cartesian=f"
WRITE(20,*) " vec1(1)=1.0 vec1(2)=0.0 vec1(3)=0.0 "
WRITE(20,*) " vec2(1)=0.0 vec2(2)=1.0 vec2(3)=0.0 "
WRITE(20,*) " vec3(1)=0.0 vec3(2)=0.0 vec3(3)=1.0 "
WRITE(20,*) " grid(1)=30 grid(2)=30 grid(3)=30 "
WRITE(20,*) " zero(1)=0.0 zero(2)=0.0 zero(3)=0.5 "
WRITE(20,*) " filename ='plot2' /"
CLOSE(20)
END SUBROUTINE genplotinp
!--------------------------------------------------------------------------------------------
SUBROUTINE doplots(jspins,noco,iplot,ind_plot,den)
INTEGER, INTENT(IN) :: iplot
INTEGER, INTENT(IN) :: ind_plot !Index of the plot according to the constants set above
INTEGER :: jplot
IF btest(iplot,ind_plot) THEN
jplot=2**ind_plot
CALL checkplotinp()
CALL doplot(jspins,noco,jplot,den)
END IF
END SUBROUTINE doplots
SUBROUTINE doplot(jspins,noco,iplot,ind_plot,den)
INTEGER, INTENT(IN) :: jplot
CHARACTER (len=15), ALLOCATABLE :: outFilenames(:)
INTEGER :: i
! Plotting the density matrix as n or n,m or n,mx,my,mz
IF jplot==2 THEN
IF jspins==2 THEN
IF noco%l_noco THEN
ALLOCATE(outFilenames(4))
outFilenames(1)='cden'
outFilenames(2)='mdnx'
outFilenames(3)='mdny'
outFilenames(4)='mdnz'
!--> matrixplot mit factor=1
ELSE
ALLOCATE(outFilenames(2))
outFilenames(1)='cden'
outFilenames(2)='mden'
END IF
ELSE
ALLOCATE(outFilenames(1))
outFilenames(1)='cden'
END IF
END IF
END SUBROUTINE doplot
SUBROUTINE vectorsplit(den,den1,den2)
SUBROUTINE vectorsplit(stars,vacuum,atoms,sphhar,input,noco,denmat,cden,mden)
! Takes a 2D potential/density vector and rearanges it into two plottable
! seperate ones (e.g. [rho_up, rho_down] ---> n, m).
TYPE(t_potden) :: den1
CALL den1%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
IMPLICIT NONE
TYPE(t_stars), INTENT(IN) :: stars
TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_sphhar), INTENT(IN) :: sphhar
TYPE(t_input), INTENT(IN) :: input
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_potden), INTENT(INOUT) :: denmat
TYPE(t_potden), INTENT(OUT) :: cden, mden
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)
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)
CALL ChargeAndMagnetisationToSpins(denmat)
END SUBROUTINE vectorsplit
!--------------------------------------------------------------------------------------------
SUBROUTINE matrixsplit(mpi,sym,stars,atoms,sphhar,vacuum,cell,input,noco,oneD,sliceplot,factor,denmat,cden,mxden,myden,mzden)
! 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.
IMPLICIT NONE
......@@ -394,6 +380,8 @@ CONTAINS
END SUBROUTINE matrixsplit
!--------------------------------------------------------------------------------------------
SUBROUTINE scalarplot(iplot,den,filename)
!Takes a 1-component t_potden density, i.e. a scalar field in MT-sphere/star
!representation and makes it into a plottable .xsf file according to a scheme
......@@ -401,30 +389,111 @@ CONTAINS
END SUBROUTINE scalarplot
SUBROUTINE vectorplot()
!--------------------------------------------------------------------------------------------
SUBROUTINE vectorplot(stars,vacuum,atoms,sphhar,input,noco,denmat,filenames)
!Takes a spin-polarized t_potden density, i.e. a 2D vector in MT-sphere/star
!representation and makes it into a plottable .xsf file according to a scheme
!given in plot_inp.
CALL vectorsplit(den,den1,den2)
CALL scalarplot(den1,filenames(1))
CALL scalarplot(den2,filenames(1))
IMPLICIT NONE
TYPE(t_stars), INTENT(IN) :: stars
TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_sphhar), INTENT(IN) :: sphhar
TYPE(t_input), INTENT(IN) :: input
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_potden), INTENT(INOUT) :: denmat
TYPE(t_potden) :: cden, mden
CALL vectorsplit(stars,vacuum,atoms,sphhar,input,noco,denmat,cden,mden)
CALL scalarplot(...,cden,filenames(1))
CALL scalarplot(...,mden,filenames(2))
END SUBROUTINE vectorplot
SUBROUTINE matrixplot(iplot,den,filenames,factor)
!--------------------------------------------------------------------------------------------
SUBROUTINE matrixplot(mpi,sym,stars,atoms,sphhar,vacuum,cell,input,noco,oneD,sliceplot,factor,denmat,filenames)
!Takes a 2x2 t_potden density, i.e. a sum of Pauli matrices in MT-sphere/star
!representation and makes it into 4 plottable .xsf files according to a scheme
!given in plot_inp.
!Local variables:
CALL matrixsplit(den,den1,den2,den3,den4,factor)
CALL scalarplot(den1,filenames(1))
CALL scalarplot(den2,filenames(1))
CALL scalarplot(den3,filenames(1))
CALL scalarplot(den4,filenames(1))
IMPLICIT NONE
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_stars), INTENT(IN) :: stars
TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_sphhar), INTENT(IN) :: sphhar
TYPE(t_input), INTENT(IN) :: input
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_sliceplot), INTENT(IN) :: sliceplot
REAL, INTENT(IN) :: factor
TYPE(t_potden), INTENT(INOUT) :: denmat
TYPE(t_potden), :: cden, mxden, myden, mzden
CALL matrixsplit(mpi,sym,stars,atoms,sphhar,vacuum,cell,input,noco,oneD,sliceplot,factor,denmat,cden,mxden,myden,mzden)
CALL scalarplot(...,cden,filenames(1))
CALL scalarplot(...,mxden,filenames(2))
CALL scalarplot(...,myden,filenames(3))
CALL scalarplot(...,mzden,filenames(4))
END SUBROUTINE matrixplot
!--------------------------------------------------------------------------------------------
SUBROUTINE procplot(jspins,noco,iplot,ind_plot,den)
INTEGER, INTENT(IN) :: jplot
CHARACTER (len=15), ALLOCATABLE :: outFilenames(:)
INTEGER :: i
! Plotting the density matrix as n or n,m or n,mx,my,mz
IF jplot==2 THEN
IF jspins==2 THEN
IF noco%l_noco THEN
ALLOCATE(outFilenames(4))
outFilenames(1)='cden'
outFilenames(2)='mdnx'
outFilenames(3)='mdny'
outFilenames(4)='mdnz'
call matrixplot(...)
ELSE
ALLOCATE(outFilenames(2))
outFilenames(1)='cden'
outFilenames(2)='mden'
call vectorplot(...)
END IF
ELSE
ALLOCATE(outFilenames(1))
outFilenames(1)='cden'
call scalarplot(...)
END IF
END IF
END SUBROUTINE procplot
!--------------------------------------------------------------------------------------------
SUBROUTINE makeplots(jspins,noco,iplot,ind_plot,den)
INTEGER, INTENT(IN) :: iplot
INTEGER, INTENT(IN) :: ind_plot !Index of the plot according to the constants set above
INTEGER :: jplot
LOGICAL :: allowplot
allowplot=BTEST(iplot,ind_plot).OR.(MODULO(iplot,2).NE.1)
IF (allowplot) THEN
jplot=2**ind_plot
CALL checkplotinp()
CALL procplot(jspins,noco,jplot,den)
END IF
END SUBROUTINE makeplots
!--------------------------------------------------------------------------------------------
END MODULE m_plot
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