Commit 930c4c10 authored by Daniel Wortmann's avatar Daniel Wortmann

Removed dimension%nn3d and dimension%nn2d variable and replaced them with the...

Removed dimension%nn3d and dimension%nn2d variable and replaced them with the actual dimensions kimax+1,kimax2+1
parent 16fdc892
......@@ -72,8 +72,8 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
CALL MPI_BCAST(sphhar%memd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(dimension%jspd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(dimension%nstd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(dimension%nn3d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(dimension%nn2d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kimax,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kimax2,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(dimension%ncvd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(dimension%nvd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(dimension%neigd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
......@@ -158,9 +158,9 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
ALLOCATE(stars%kv2(2,stars%ng2),stars%kv3(3,stars%ng3))
ALLOCATE(stars%nstr2(stars%ng2),stars%nstr(stars%ng3))
ALLOCATE(stars%sk2(stars%ng2),stars%sk3(stars%ng3),stars%phi2(stars%ng2))
ALLOCATE(stars%igfft(0:dimension%nn3d-1,2),stars%igfft2(0:dimension%nn2d-1,2))
ALLOCATE(stars%igfft(0:stars%kimax,2),stars%igfft2(0:stars%kimax2,2))
ALLOCATE(stars%rgphs(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3))
ALLOCATE(stars%pgfft(0:dimension%nn3d-1),stars%pgfft2(0:dimension%nn2d-1))
ALLOCATE(stars%pgfft(0:stars%kimax),stars%pgfft2(0:stars%kimax2))
IF(ALLOCATED(stars%ufft)) DEALLOCATE(stars%ufft)
ALLOCATE(stars%ufft(0:27*stars%mx1*stars%mx2*stars%mx3-1),stars%ustep(stars%ng3))
......@@ -175,7 +175,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
ALLOCATE(hybrid%lcutwf(atoms%ntype))
IF (xcpot%is_gga()) THEN
ALLOCATE (stars%ft2_gfx(0:dimension%nn2d-1),stars%ft2_gfy(0:dimension%nn2d-1))
ALLOCATE (stars%ft2_gfx(0:stars%kimax2),stars%ft2_gfy(0:stars%kimax2))
ALLOCATE (oneD%pgft1x(0:oneD%odd%nn2d-1),oneD%pgft1xx(0:oneD%odd%nn2d-1),&
oneD%pgft1xy(0:oneD%odd%nn2d-1),&
oneD%pgft1y(0:oneD%odd%nn2d-1),oneD%pgft1yy(0:oneD%odd%nn2d-1))
......
......@@ -77,8 +77,8 @@ CONTAINS
CALL dimens(mpi,input,sym,stars,atoms,sphhar,DIMENSION,vacuum,&
obsolete,kpts,oneD,hybrid)
DIMENSION%nn2d= (2*stars%mx1+1)* (2*stars%mx2+1)
DIMENSION%nn3d= (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)
stars%kimax2= (2*stars%mx1+1)* (2*stars%mx2+1)-1
stars%kimax = (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)-1
!-odim
IF (oneD%odd%d1) THEN
oneD%odd%k3 = stars%mx3
......@@ -98,7 +98,7 @@ CONTAINS
ALLOCATE ( atoms%ncv(atoms%ntype),atoms%neq(atoms%ntype),atoms%ngopr(atoms%nat) )
ALLOCATE ( sphhar%nlh(sphhar%ntypsd),sphhar%nmem(0:sphhar%nlhd,sphhar%ntypsd) )
ALLOCATE ( stars%nstr2(stars%ng2),atoms%ntypsy(atoms%nat),stars%nstr(stars%ng3) )
ALLOCATE ( stars%igfft(0:DIMENSION%nn3d-1,2),stars%igfft2(0:DIMENSION%nn2d-1,2),atoms%nflip(atoms%ntype) )
ALLOCATE ( stars%igfft(0:stars%kimax,2),stars%igfft2(0:stars%kimax2,2),atoms%nflip(atoms%ntype) )
ALLOCATE ( atoms%ncst(atoms%ntype) )
ALLOCATE ( vacuum%izlay(vacuum%layerd,2) )
ALLOCATE ( sym%invarop(atoms%nat,sym%nop),sym%invarind(atoms%nat) )
......@@ -111,7 +111,7 @@ CONTAINS
ALLOCATE ( atoms%taual(3,atoms%nat),atoms%volmts(atoms%ntype),atoms%zatom(atoms%ntype) )
ALLOCATE ( stars%rgphs(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3) )
ALLOCATE ( kpts%bk(3,kpts%nkpt),kpts%wtkpt(kpts%nkpt) )
ALLOCATE ( stars%pgfft(0:DIMENSION%nn3d-1),stars%pgfft2(0:DIMENSION%nn2d-1) )
ALLOCATE ( stars%pgfft(0:stars%kimax),stars%pgfft2(0:stars%kimax2) )
ALLOCATE ( stars%ufft(0:27*stars%mx1*stars%mx2*stars%mx3-1) )
ALLOCATE ( atoms%bmu(atoms%ntype) )
ALLOCATE ( atoms%l_geo(atoms%ntype) )
......@@ -163,7 +163,7 @@ CONTAINS
stars,oneD,hybrid,kpts,a1,a2,a3,namex,relcor)
!
IF (xcpot%is_gga()) THEN
ALLOCATE (stars%ft2_gfx(0:DIMENSION%nn2d-1),stars%ft2_gfy(0:DIMENSION%nn2d-1))
ALLOCATE (stars%ft2_gfx(0:stars%kimax2),stars%ft2_gfy(0:stars%kimax2))
ALLOCATE (oneD%pgft1x(0:oneD%odd%nn2d-1),oneD%pgft1xx(0:oneD%odd%nn2d-1),&
oneD%pgft1xy(0:oneD%odd%nn2d-1),&
oneD%pgft1y(0:oneD%odd%nn2d-1),oneD%pgft1yy(0:oneD%odd%nn2d-1))
......
......@@ -382,8 +382,8 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
oneD%odd%nop = sym%nop
END IF
dimension%nn2d = (2*stars%mx1+1)*(2*stars%mx2+1)
dimension%nn3d = (2*stars%mx1+1)*(2*stars%mx2+1)*(2*stars%mx3+1)
stars%kimax2= (2*stars%mx1+1)* (2*stars%mx2+1)-1
stars%kimax = (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)-1
IF (oneD%odd%d1) THEN
oneD%odd%k3 = stars%mx3
oneD%odd%nn2d = (2*(oneD%odd%k3)+1)*(2*(oneD%odd%M)+1)
......@@ -398,9 +398,9 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
ALLOCATE (stars%kv2(2,stars%ng2),stars%kv3(3,stars%ng3))
ALLOCATE (stars%nstr2(stars%ng2),stars%nstr(stars%ng3))
ALLOCATE (stars%sk2(stars%ng2),stars%sk3(stars%ng3),stars%phi2(stars%ng2))
ALLOCATE (stars%igfft(0:dimension%nn3d-1,2),stars%igfft2(0:dimension%nn2d-1,2))
ALLOCATE (stars%igfft(0:stars%kimax,2),stars%igfft2(0:stars%kimax2,2))
ALLOCATE (stars%rgphs(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3))
ALLOCATE (stars%pgfft(0:dimension%nn3d-1),stars%pgfft2(0:dimension%nn2d-1))
ALLOCATE (stars%pgfft(0:stars%kimax),stars%pgfft2(0:stars%kimax2))
ALLOCATE (stars%ufft(0:27*stars%mx1*stars%mx2*stars%mx3-1),stars%ustep(stars%ng3))
stars%sk2(:) = 0.0
......@@ -482,7 +482,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
! Missing xc functionals initializations
IF (xcpot%is_gga()) THEN
ALLOCATE (stars%ft2_gfx(0:dimension%nn2d-1),stars%ft2_gfy(0:dimension%nn2d-1))
ALLOCATE (stars%ft2_gfx(0:stars%kimax2),stars%ft2_gfy(0:stars%kimax2))
ALLOCATE (oneD%pgft1x(0:oneD%odd%nn2d-1),oneD%pgft1xx(0:oneD%odd%nn2d-1),&
oneD%pgft1xy(0:oneD%odd%nn2d-1),&
oneD%pgft1y(0:oneD%odd%nn2d-1),oneD%pgft1yy(0:oneD%odd%nn2d-1))
......
......@@ -201,10 +201,10 @@ CONTAINS
CALL MPI_BCAST(vacuum%izlay,vacuum%layerd*2,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%nstr,stars%ng3,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%nstr2,stars%ng2,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%igfft,dimension%nn3d*2,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%igfft,size(stars%igfft),MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kq1_fft,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kmxq_fft,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%pgfft,dimension%nn3d,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%pgfft,size(stars%pgfft),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%igfft2,size(stars%igfft2),MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%zatom,atoms%ntype,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
......
......@@ -332,8 +332,6 @@ MODULE m_types_setup
INTEGER :: neigd
INTEGER :: neigd2
INTEGER :: ncvd
INTEGER :: nn2d
INTEGER :: nn3d
INTEGER :: nstd
INTEGER :: msh
INTEGER :: lmd
......
......@@ -65,11 +65,11 @@ CONTAINS
WRITE (335,'(2i5)') i, stars%nstr(i)
ENDDO
WRITE (335,*)
WRITE (335,*) 'igfft', dimension%nn3d
WRITE (335,*) 'igfft', stars%kimax+1
WRITE (335,'(3i15)') stars%igfft(:,1)
WRITE (335,*) 'second part'
WRITE (335,'(3i15)') stars%igfft(:,2)
WRITE (335,*) 'pgfft', dimension%nn3d
WRITE (335,*) 'pgfft', stars%kimax+1
WRITE (335,'(3f12.6)') stars%pgfft(:)
WRITE (335,*)
WRITE (335,*) 'stars%kimax: ', stars%kimax
......
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