Commit 2cf0d223 authored by Robin Hilgers's avatar Robin Hilgers

Restored main/fleur.f90 concerning plot calls

parent 7a013720
......@@ -256,9 +256,9 @@ CONTAINS
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
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
END IF
#ifdef CPP_MPI
......@@ -390,8 +390,8 @@ CONTAINS
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)
CALL makeplots(stars, atoms, sphhar, vacuum, input, oneD, sym, &
cell, noco, outDen, PLOT_OUTDEN_N_CORE, sliceplot)
END IF
IF (input%l_rdmft) THEN
......@@ -455,15 +455,15 @@ CONTAINS
CALL mix_charge(field2,DIMENSION,mpi,(iter==input%itmax.OR.judft_was_argument("-mix_io")),&
stars,atoms,sphhar,vacuum,input,&
sym,cell,noco,oneD,archiveType,xcpot,iter,inDen,outDen,results)
!Plots of mixed density
IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CDN including 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)
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
......@@ -507,59 +507,14 @@ CONTAINS
END IF
!Break SCF loop if Plots were generated in ongoing run (iplot=/=0).
!! IF(sliceplot%iplot.NE.0) THEN
!! CALL juDFT_end("Stopped self consistency loop after plots have been generated.")
!! END IF
IF(sliceplot%iplot.NE.0) THEN
CALL juDFT_end("Stopped self consistency loop after plots have been generated.")
END IF
END DO scfloop ! DO WHILE (l_cont)
! 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_POTTOT,vacuum%nmzd,vacuum%nmzxyd,stars%ng2)
ALLOCATE(xcB(i)%pw_w,mold=xcB(i)%pw)
ENDDO
CALL dummyDen%init(stars,atoms,sphhar,vacuum,noco,1,POTDEN_TYPE_POTTOT)
ALLOCATE(dummyDen%pw_w,mold=dummyDen%pw)
DO i=1,3
CALL matrixsplit(stars,atoms,sphhar,vacuum,input,noco,2.0,vtot,dummyDen,xcB(1),xcB(2),xcB(3))
END DO
CALL divB%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)
!init(stars,atoms,sphhar,vacuum,noco,1,POTDEN_TYPE_DEN)
ALLOCATE(divB%pw_w,mold=divB%pw)
DO i=1,atoms%ntype
CALL divergence(input%jspins,i,stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft,atoms,sphhar,sym,stars,cell,vacuum,noco,xcB,divB)
END DO
! CALL vDiv%init_potden_simple(stars%ng3,atoms%jmtd,sphhar%nlhd,atoms%ntype,atoms%n_u,1,.FALSE.,.FALSE.,POTDEN_TYPE_POTCOUL,vacuum%nmzd,vacuum%nmzxyd,stars%ng2)
! ALLOCATE(vDiv%pw_w(SIZE(vDiv%pw,1),size(vDiv%pw,2)))
! vDiv%pw_w = CMPLX(0.0,0.0)
! CALL vgen_coulomb(1,mpi,dimension,oneD,input,field,vacuum,sym,stars,cell,sphhar,atoms,divB,vDiv)
! DO i=1,3
! CALL graddiv(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)
! ALLOCATE(graddiv(i)%pw_w,mold=graddiv(i)%pw)
! CALL corrB(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)
! ALLOCATE(corrB(i)%pw_w,mold=corrB(i)%pw)
! ENDDO
! DO i=1,atoms%ntype
! CALL divpotgrad(input%jspins,i,stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft,atoms,sphhar,sym,stars,cell,vacuum,noco,vDiv,graddiv)
! END DO
! DO i=1,3
! CALL corrB(i)%addPotDen(xcB(i), graddiv(i))
! END DO
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)
......
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