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fleur
Commit 5cc9beb2 authored by Daniel Wortmann's avatar Daniel Wortmann
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Removed variables nwd and nwdd from type definition and all code

parent 806bf5e6
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Showing with 75 additions and 110 deletions
global/types.F90
View file @ 5cc9beb2
......@@ -612,8 +612,6 @@
END TYPE
TYPE t_obsolete
INTEGER:: nwdd
INTEGER:: nwd
INTEGER:: lpr
INTEGER:: lepr
LOGICAL:: form66
......
init/dimen7.F90
View file @ 5cc9beb2
......@@ -88,13 +88,12 @@
!
INQUIRE (file='inp',exist=l_inpexist)
IF (.not.l_inpexist) THEN
CALL juDFT_error("no inp- or input-file found!",calledby&
& ="dimen7")
CALL juDFT_error("no inp- or input-file found!",calledby ="dimen7")
ENDIF
!
!---> determine ntype,nop,natd,nwdd,nlod and layerd
!
CALL first_glance(atoms%ntype,sym%nop,atoms%natd,obsolete%nwdd,atoms%nlod,vacuum%layerd,&
CALL first_glance(atoms%ntype,sym%nop,atoms%natd,atoms%nlod,vacuum%layerd,&
input%itmax,l_kpts,l_qpts,l_gamma,kpts%nkpt,kpts%nmop,jij%nqpt,nmopq)
atoms%ntypd=atoms%ntype
atoms%nlod = max(atoms%nlod,1)
......
init/dimens.F90
View file @ 5cc9beb2
......@@ -98,11 +98,10 @@
1006 FORMAT(6x,'parameter (vacuum%nmzd=',i3,',vacuum%nmzxyd=',i3,')')
READ (1,*,ERR=200,END=200)
READ (1,909,ERR=200,END=200) dimension%nvd,dimension%nv2d,obsolete%nwdd,kpts%nkptd
IF (mpi%irank.EQ.0) WRITE (6,1009) dimension%nvd,dimension%nv2d,obsolete%nwdd,kpts%nkptd
READ (1,909,ERR=200,END=200) dimension%nvd,dimension%nv2d,kpts%nkptd
IF (mpi%irank.EQ.0) WRITE (6,1009) dimension%nvd,dimension%nv2d,1,kpts%nkptd
909 FORMAT (21x,i5,6x,i4,6x,i1,7x,i5,6x,i4)
1009 FORMAT(6x,'parameter (dimension%nvd=',i5,',dimension%nv2d=',i4,',obsolete%nwdd=',&
& i1,',kpts%nkptd=',i5,')')
1009 FORMAT(6x,'parameter (nvd=',i5,',nv2d=',i4,',nwdd=1',',nkptd=',i5,')')
READ (1,*,ERR=200,END=200)
READ (1,911,ERR=200,END=200) dimension%neigd,dimension%neigd
......@@ -162,23 +161,16 @@
WRITE (6,*)
CALL first_glance(&
& n1,n2,n3,n4,n5,n6,input%itmax,&
& n1,n2,n3,n5,n6,input%itmax,&
& l_kpts,l_qpts,ldum,n7,n8,n9,n10)
!
IF (n1>atoms%ntypd) CALL juDFT_error("atoms%ntypd too small in fl7para"&
& ,calledby ="dimens")
IF (n1>atoms%ntypd) CALL juDFT_error("atoms%ntypd too small in fl7para" ,calledby ="dimens")
IF (n2.LT.24) THEN
IF (n2>sym%nop ) CALL juDFT_error("sym%nop too small in fl7para"&
& ,calledby ="dimens")
IF (n2>sym%nop ) CALL juDFT_error("sym%nop too small in fl7para" ,calledby ="dimens")
ENDIF
IF (n3>atoms%natd ) CALL juDFT_error("atoms%natd too small in fl7para"&
& ,calledby ="dimens")
IF (n4>obsolete%nwdd ) CALL juDFT_error("obsolete%nwdd too small in fl7para"&
& ,calledby ="dimens")
IF (n5>atoms%nlod ) CALL juDFT_error("atoms%nlod too small in fl7para"&
& ,calledby ="dimens")
IF (n6>vacuum%layerd) CALL juDFT_error("vacuum%layerd too small in fl7para"&
& ,calledby ="dimens")
IF (n3>atoms%natd ) CALL juDFT_error("atoms%natd too small in fl7para" ,calledby ="dimens")
IF (n5>atoms%nlod ) CALL juDFT_error("atoms%nlod too small in fl7para" ,calledby ="dimens")
IF (n6>vacuum%layerd) CALL juDFT_error("vacuum%layerd too small in fl7para" ,calledby ="dimens")
IF ((.not.l_kpts).OR.(.not.l_qpts)) GOTO 201
ENDIF
......@@ -198,7 +190,7 @@
WRITE (6,*) ' invoking dimen7... '
!call first_glance to generate k-points
CALL first_glance(&
& n1,n2,n3,n4,n5,n6,input%itmax,&
& n1,n2,n3,n5,n6,input%itmax,&
& l_kpts,l_qpts,ldum,n7,n8,n9,n10)
CALL dimen7(&
& input,sym,stars,atoms,sphhar,&
......@@ -210,14 +202,14 @@
#ifdef CPP_MPI
i_vec = (/sym%nop,stars%k1d,stars%k2d,stars%k3d,stars%n3d,stars%n2d,stars%kq1d,stars%kq2d,stars%kq3d,stars%kxc1d,stars%kxc2d,stars%kxc3d&
& ,atoms%ntypd,atoms%natd,atoms%jmtd,sphhar%ntypsd,sphhar%nlhd,sphhar%memd,atoms%lmaxd,dimension%jspd,vacuum%nvacd,dimension%nvd,dimension%nv2d&
& ,obsolete%nwdd,kpts%nkptd,dimension%nstd,dimension%neigd,dimension%msh,dimension%ncvd,vacuum%layerd,atoms%nlod,atoms%llod,input%itmax/)
& ,1,kpts%nkptd,dimension%nstd,dimension%neigd,dimension%msh,dimension%ncvd,vacuum%layerd,atoms%nlod,atoms%llod,input%itmax/)
CALL MPI_BCAST(i_vec,33,MPI_INTEGER,0,mpi%Mpi_comm,ierr)
sym%nop=i_vec(1);stars%k1d=i_vec(2);stars%k2d=i_vec(3);stars%k3d=i_vec(4);stars%n3d=i_vec(5)
stars%n2d = i_vec(6);stars%kq1d=i_vec(7);stars%kq2d=i_vec(8);stars%kq3d=i_vec(9)
stars%kxc1d = i_vec(10);stars%kxc2d = i_vec(11);stars%kxc3d = i_vec(12)
atoms%ntypd = i_vec(13);atoms%natd =i_vec(14);atoms%jmtd=i_vec(15);sphhar%ntypsd=i_vec(16)
sphhar%nlhd = i_vec(17);sphhar%memd=i_vec(18);atoms%lmaxd=i_vec(19);dimension%jspd=i_vec(20)
vacuum%nvacd=i_vec(21);dimension%nvd=i_vec(22);dimension%nv2d=i_vec(23);obsolete%nwdd=i_vec(24)
vacuum%nvacd=i_vec(21);dimension%nvd=i_vec(22);dimension%nv2d=i_vec(23)
kpts%nkptd = i_vec(25); dimension%nstd=i_vec(26);dimension%neigd=i_vec(27);dimension%msh=i_vec(28)
dimension%ncvd=i_vec(29);vacuum%layerd=i_vec(30);atoms%nlod=i_vec(31);atoms%llod=i_vec(32)
input%itmax=i_vec(33)
......
init/first_glance.f
View file @ 5cc9beb2
......@@ -5,14 +5,14 @@ c reads the part of the input file that is necessary to call rw_inp
c
CONTAINS
SUBROUTINE first_glance(
< ntype,nop,nat,nwdd,nlod,layerd,itmax,
< ntype,nop,nat,nlod,layerd,itmax,
< l_kpts,l_qpts,l_gamma,nkpt,nmop,nqpt,
< nmopq)
USE m_symdata , ONLY : nammap,ord2,l_c2
IMPLICIT NONE
INTEGER,INTENT (OUT) :: ntype,nop,nat,nwdd,nlod,layerd,itmax
INTEGER,INTENT (OUT) :: ntype,nop,nat,nlod,layerd,itmax
INTEGER,INTENT (OUT) :: nkpt,nmop(3),nqpt,nmopq(3)
LOGICAL,INTENT (OUT) :: l_kpts,l_qpts,l_gamma
......@@ -98,9 +98,9 @@ c
line = line + 1
READ (5,*)
line = line + 1
READ (5,'(i3)',END=99,ERR=99) nwdd
READ (5,*)
line = line + 1
DO n = 1,nwdd
DO n = 1,1!nwdd
READ (5,*)
line = line + 1
READ (5,*)
......
init/initParallelProcesses.F90
View file @ 5cc9beb2
......@@ -70,7 +70,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
CALL MPI_BCAST(oneD%odd%n2d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(oneD%odd%nop,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(oneD%odd%nn2d,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(obsolete%nwdd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
!CALL MPI_BCAST(obsolete%nwdd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(jij%nqptd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
IF (mpi%irank.NE.0) THEN
......
init/inped.F90
View file @ 5cc9beb2
......@@ -60,7 +60,7 @@
! .. Local Scalars ..
REAL dr,dtild,r,kmax1,dvac1,zp,scale
INTEGER i,iz,j,n,n1,na,nw ,ntst,nn,ios
INTEGER i,iz,j,n,n1,na,ntst,nn,ios
LOGICAL l_gga,l_test,l_vca
CHARACTER(len=2) :: str_up,str_do
CHARACTER(len=4) :: namex
......@@ -439,11 +439,10 @@
!---> nwd = number of energy windows; lepr = 0 (1) for energy
!---> parameters given on absolute (floating) scale
WRITE (16,FMT=*) 'nwd=',obsolete%nwd,'lepr=',obsolete%lepr
IF (obsolete%nwd>1) CALL juDFT_error("Multiple windows no longer supported",calledby ="inped")
WRITE (16,FMT=*) 'nwd=',1,'lepr=',obsolete%lepr
if (all(obsolete%lepr .ne. (/0,1/))) call judft_error("Wrong choice of lepr",calledby="inped")
WRITE (6,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,obsolete%nwd,llr(obsolete%lepr)
WRITE (16,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,obsolete%nwd,llr(obsolete%lepr)
WRITE (6,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,1,llr(obsolete%lepr)
WRITE (16,FMT=8320) pmod(obsolete%lpr),obsolete%form66,input%l_f,input%eonly,1,llr(obsolete%lepr)
WRITE (6,FMT=8330) atoms%ntype, (atoms%lnonsph(n),n=1,atoms%ntype)
WRITE (16,FMT=8330) atoms%ntype, (atoms%lnonsph(n),n=1,atoms%ntype)
8320 FORMAT (1x,/,/,/,' input of parameters for eigenvalues:',/,t5,&
......
init/inpeig_dim.f90
View file @ 5cc9beb2
......@@ -5,9 +5,7 @@
! m. weinert jan. 1987
!*********************************************************************
CONTAINS
SUBROUTINE inpeig_dim(&
& input,obsolete,cell,noco,&
& oneD,jij,kpts,dimension,stars)
SUBROUTINE inpeig_dim(input,obsolete,cell,noco, oneD,jij,kpts,dimension,stars)
USE m_constants, ONLY : pi_const,tpi_const
USE m_types
......@@ -24,13 +22,12 @@
TYPE(t_Jij),INTENT(INOUT) :: Jij
!-odim
!-odim
INTEGER nw ,nk,nq,i,nv,nv2,j,kq1,kq2,kq3
INTEGER nk,nq,i,nv,nv2,j,kq1,kq2,kq3
REAL s1,s2,scale,bk(3)
LOGICAL xyu
! ..
kpts%nkptd = 0 ; dimension%nvd = 0 ; dimension%nv2d = 0
stars%kq1d = 0 ; stars%kq2d = 0 ; stars%kq3d = 0
obsolete%nwd = obsolete%nwdd
!cell%aamat=matmul(transpose(cell%amat),cell%amat)
cell%bbmat=matmul(cell%bmat,transpose(cell%bmat))
!
......@@ -40,7 +37,6 @@
READ (113,*) jij%nqpt
ENDIF
OPEN (41,file='kpts',form='formatted',status='old')
DO nw = 1,obsolete%nwd
!---> k-mesh: given in units of the reciprocal lattice basis vectors
!---> scale is a factor to make input easier (default=1.0). k-pt
......@@ -112,12 +108,9 @@
dimension%nv2d = max(dimension%nv2d,nv2)
ENDDO ! k=pts
IF (nw == obsolete%nwd) THEN
REWIND(41)
READ (41,*)
ENDIF
ENDDO ! q-pts
ENDDO ! windows
REWIND(41)
READ (41,*)
ENDDO ! q-pts
IF (jij%l_J) THEN
CLOSE(113)
......
init/parawrite.f90
View file @ 5cc9beb2
......@@ -65,10 +65,9 @@
!+gu
WRITE (6,'(6x,''3 & 2D planewaves, windows, k-points'')')
WRITE (6,8180) dimension%nvd,dimension%nv2d,obsolete%nwdd,kpts%nkptd
WRITE (6,8180) dimension%nvd,dimension%nv2d,kpts%nkptd
8180 FORMAT (6x,'parameter (nvd=',i5,',nv2d=',i4,',nwdd=',&
& i1,',nkptd=',i5,')')
8180 FORMAT (6x,'parameter (nvd=',i5,',nv2d=',i4,',nwdd=1', ',nkptd=',i5,')')
WRITE (6,'(6x,''Number of (occupied) bands'')')
WRITE (6,8190) dimension%neigd,dimension%neigd
......
init/setup.f90
View file @ 5cc9beb2
......@@ -186,7 +186,7 @@
& input)
IF (input%gw.GE.1) CALL write_gw(&
& atoms%ntype,sym%nop,obsolete%nwd,input%jspins,atoms%natd,&
& atoms%ntype,sym%nop,1,input%jspins,atoms%natd,&
& atoms%ncst,atoms%neq,atoms%lmax,sym%mrot,cell%amat,cell%bmat,input%rkmax,&
& atoms%taual,atoms%zatom,cell%vol,1.0,DIMENSION%neigd,atoms%lmaxd,&
& atoms%nlod,atoms%llod,atoms%nlo,atoms%llo,noco%l_soc)
......
inpgen/set_inp.f90
View file @ 5cc9beb2
......@@ -146,7 +146,7 @@
noco%l_noco = noco%l_ss ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
obsolete%lpr = 0 ; input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%spinf = 2.0 ; obsolete%lepr = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; obsolete%nwd = 1 ; vacuum%nstars = 0 ; vacuum%nstm = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; vacuum%nstars = 0 ; vacuum%nstm = 0
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
ALLOCATE(vacuum%izlay(vacuum%layerd,2))
banddos%ndir = 0 ; vacuum%layers = 0 ; atoms%nflip(:) = 1 ; vacuum%izlay(:,:) = 0
......
io/r_inpXML.F90
View file @ 5cc9beb2
......@@ -89,7 +89,6 @@ SUBROUTINE r_inpXML(&
! ..
! .. Local Variables
REAL :: scpos ,zc
INTEGER ::nw
INTEGER ieq,i,k,na,n,ii
REAL s3,ah,a,hs2,rest
LOGICAL l_hyb,l_sym,ldum
......@@ -280,8 +279,7 @@ SUBROUTINE r_inpXML(&
CALL ASSIGN_var(valueString,tempReal)
END DO
obsolete%nwdd = 1
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......@@ -1843,7 +1841,6 @@ SUBROUTINE r_inpXML(&
kpts%nkptd = kpts%nkpt
dimension%nvd = 0 ; dimension%nv2d = 0
stars%kq1d = 0 ; stars%kq2d = 0 ; stars%kq3d = 0
obsolete%nwd = obsolete%nwdd
obsolete%l_u2f = .FALSE.
obsolete%l_f2u = .FALSE.
!cell%aamat=matmul(transpose(cell%amat),cell%amat)
......@@ -2163,7 +2160,7 @@ SUBROUTINE r_inpXML(&
CALL prp_qfft(stars,cell,noco,input)
IF (input%gw.GE.1) THEN
CALL write_gw(atoms%ntype,sym%nop,obsolete%nwd,input%jspins,atoms%natd,&
CALL write_gw(atoms%ntype,sym%nop,1,input%jspins,atoms%natd,&
atoms%ncst,atoms%neq,atoms%lmax,sym%mrot,cell%amat,cell%bmat,input%rkmax,&
atoms%taual,atoms%zatom,cell%vol,1.0,DIMENSION%neigd,atoms%lmaxd,&
atoms%nlod,atoms%llod,atoms%nlo,atoms%llo,noco%l_soc)
......
io/rw_inp.f90
View file @ 5cc9beb2
......@@ -503,25 +503,22 @@
WRITE (6,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype),(hybrid%lcutwf(n),n=1,atoms%ntype)
6010 FORMAT (25i3)
!
READ (UNIT=5,FMT=6010,END=99,ERR=99) obsolete%nwd,obsolete%lepr
WRITE (6,9140) obsolete%nwd,obsolete%lepr
READ (UNIT=5,FMT=6010,END=99,ERR=99) nw,obsolete%lepr
IF (nw.ne.1) CALL juDFT_error("Multiple window calculations not supported")
WRITE (6,9140) nw,obsolete%lepr
!
zc=0.0
DO nw=1,obsolete%nwd
READ (UNIT=5,FMT=*,END=99,ERR=99)
WRITE (6,'(a8,i2)') 'Window #',nw
!
if (nw>1) call judft_error("Only single window calculations are supported")
READ (UNIT=5,FMT=6040,END=99,ERR=99)&
& input%ellow,input%elup,input%zelec
WRITE (6,9150) input%ellow,input%elup,input%zelec
6040 FORMAT (4f10.5)
zc = zc + input%zelec
!
READ (UNIT=5,FMT='(f10.5)',END=99,ERR=99) input%rkmax
WRITE (6,FMT='(f10.5,1x,A)') input%rkmax, '=kmax'
ENDDO
READ (UNIT=5,FMT=*,END=99,ERR=99)
!WRITE (6,'(a8,i2)') 'Window #',nw
!
READ (UNIT=5,FMT=6040,END=99,ERR=99) input%ellow,input%elup,input%zelec
WRITE (6,9150) input%ellow,input%elup,input%zelec
6040 FORMAT (4f10.5)
zc = zc + input%zelec
!
READ (UNIT=5,FMT='(f10.5)',END=99,ERR=99) input%rkmax
WRITE (6,FMT='(f10.5,1x,A)') input%rkmax, '=kmax'
READ (UNIT=5,FMT=8010,END=99,ERR=99) input%gauss,input%delgau,input%tria
WRITE (6,9160) input%gauss,input%delgau,input%tria
8010 FORMAT (6x,l1,f10.5,5x,l1)
......@@ -904,19 +901,16 @@
WRITE (5,FMT=chform) &
& (atoms%lnonsph(n),n=1,atoms%ntype),(hybrid%lcutwf(n),n=1,atoms%ntype)
ELSE
WRITE (chntype,'(i3)') atoms%ntype
chform = '('//chntype//'i3 )'
WRITE (5,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype)
WRITE (chntype,'(i3)') atoms%ntype
chform = '('//chntype//'i3 )'
WRITE (5,FMT=chform) (atoms%lnonsph(n),n=1,atoms%ntype)
END IF
9140 FORMAT (25i3)
WRITE (5,9140) obsolete%nwd,obsolete%lepr
DO nw=1,obsolete%nwd
WRITE (5,'(a8,i2)') 'Window #',nw
if (nw>1) CALL judft_error("Only single window calculations are supported")
WRITE (5,9150) input%ellow,input%elup,input%zelec
9150 FORMAT (4f10.5)
WRITE (5,fmt='(f10.5,1x,A)') input%rkmax, '=kmax'
ENDDO
WRITE (5,9140) 1,obsolete%lepr
WRITE (5,9150) input%ellow,input%elup,input%zelec
9150 FORMAT (4f10.5)
WRITE (5,fmt='(f10.5,1x,A)') input%rkmax, '=kmax'
WRITE (5,9160) input%gauss,input%delgau,input%tria
9160 FORMAT ('gauss=',l1,f10.5,'tria=',l1)
IF (noco%soc_opt(atoms%ntype+1)) THEN
......
main/fleur.F90
View file @ 5cc9beb2
......@@ -619,16 +619,12 @@
CALL timestart("determination of fermi energy")
IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) THEN
DO n=1,obsolete%nwd
input%zelec = input%zelec*2
ENDDO
input%zelec = input%zelec*2
CALL fermie(eig_id,mpi,kpts,obsolete,&
input,noco,enpara%epara_min,jij,cell,results)
results%seigscv = results%seigscv/2
results%ts = results%ts/2
DO n=1,obsolete%nwd
input%zelec = input%zelec/2
ENDDO
input%zelec = input%zelec/2
ELSE
CALL fermie(eig_id,mpi,kpts,obsolete,&
input,noco,enpara%epara_min,jij,cell,results)
......
main/fleur_init.F90
View file @ 5cc9beb2
......@@ -488,8 +488,6 @@
END DO
ELSE
IF ( banddos%dos .AND. banddos%ndir == -3 ) THEN
IF ( obsolete%nwd /= 1 )&
& STOP 'orbital decomposed DOS only implemented for 1 window!'
CALL gen_bz(kpts,sym)
END IF
ALLOCATE(hybrid%map(0,0),hybrid%tvec(0,0,0),hybrid%d_wgn2(0,0,0,0))
......
mpi/mpi_bc_all.F90
View file @ 5cc9beb2
......@@ -42,7 +42,7 @@ CONTAINS
EXTERNAL MPI_BCAST
IF (mpi%irank.EQ.0) THEN
i(1)=1 ; i(2)=obsolete%lpr ; i(3)=atoms%ntype ; i(5)=obsolete%nwd ; i(6)=input%isec1
i(1)=1 ; i(2)=obsolete%lpr ; i(3)=atoms%ntype ; i(5)=1 ; i(6)=input%isec1
i(7)=stars%ng2 ; i(8)=stars%ng3 ; i(9)=vacuum%nmz ; i(10)=vacuum%nmzxy ; i(11)=obsolete%lepr
i(12)=input%jspins ; i(13)=vacuum%nvac ; i(14)=input%itmax ; i(15)=sliceplot%kk ; i(16)=vacuum%layers
i(17)=sliceplot%nnne ; i(18)=banddos%ndir ; i(19)=stars%mx1 ; i(20)=stars%mx2 ; i(21)=stars%mx3
......@@ -78,7 +78,7 @@ CONTAINS
sliceplot%nnne=i(17) ; banddos%ndir=i(18) ; stars%mx1=i(19) ; stars%mx2=i(20) ; stars%mx3=i(21)
input%jspins=i(12) ; vacuum%nvac=i(13) ; input%itmax=i(14) ; sliceplot%kk=i(15) ; vacuum%layers=i(16)
stars%ng2=i(7) ; stars%ng3=i(8) ; vacuum%nmz=i(9) ; vacuum%nmzxy=i(10) ; obsolete%lepr=i(11)
obsolete%lpr=i(2) ; atoms%ntype=i(3) ; obsolete%nwd=i(5) ; input%isec1=i(6)
obsolete%lpr=i(2) ; atoms%ntype=i(3) ; input%isec1=i(6)
!
CALL MPI_BCAST(r,SIZE(r),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
rdum=aMix_VHSE( r(27) ); rdum=omega_VHSE( r(28) )
......@@ -143,29 +143,29 @@ CONTAINS
n = (2*stars%k1d+1)*(2*stars%k2d+1)*(2*stars%k3d+1)
CALL MPI_BCAST(stars%ig,n,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%rgphs,n,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%ellow,obsolete%nwdd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%elup,obsolete%nwdd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%rkmax,obsolete%nwdd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%ellow,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%elup,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%rkmax,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%rmt,atoms%ntypd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%volmts,atoms%ntypd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%dx,atoms%ntypd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%sk3,stars%n3d,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(enpara%evac0,2*dimension%jspd*obsolete%nwdd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(enpara%evac0,2*dimension%jspd*1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(cell%amat,9,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(cell%bmat,9,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(cell%bbmat,9,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%taual,3*atoms%natd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%pos,3*atoms%natd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(sym%tau,3*sym%nop,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
n = (atoms%lmaxd+1)*atoms%ntypd*dimension%jspd*obsolete%nwdd
n = (atoms%lmaxd+1)*atoms%ntypd*dimension%jspd*1
CALL MPI_BCAST(enpara%el0,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
n = atoms%nlod*atoms%ntypd*dimension%jspd
CALL MPI_BCAST(enpara%ello0,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%rmsh,atoms%jmtd*atoms%ntypd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
!
CALL MPI_BCAST(kpts%nkpt,obsolete%nwdd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(kpts%bk,3*kpts%nkptd*obsolete%nwdd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(kpts%wtkpt,kpts%nkptd*obsolete%nwdd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(kpts%nkpt,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(kpts%bk,3*kpts%nkptd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(kpts%wtkpt,kpts%nkptd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
!
n = atoms%natd*sym%nop
......@@ -174,23 +174,23 @@ CONTAINS
CALL MPI_BCAST(sym%invarind,atoms%natd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(sym%invtab,sym%nop,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(sym%invsatnr,atoms%natd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kq2_fft,obsolete%nwdd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kq3_fft,obsolete%nwdd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kq2_fft,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kq3_fft,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kv2,2*stars%n2d,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kv3,3*stars%n3d,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%ng3_fft,obsolete%nwdd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%ng2_fft,obsolete%nwdd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kmxq_fft,obsolete%nwdd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%kmxq2_fft,obsolete%nwdd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%ng3_fft,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%ng2_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%kmxq2_fft,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(vacuum%izlay,vacuum%layerd*2,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%nstr,stars%n3d,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(stars%nstr2,stars%n2d,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%kq1_fft,obsolete%nwdd,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%pgfft,dimension%nn3d,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%zatom,atoms%ntypd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%efield%sig_b,2,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%zelec,obsolete%nwdd,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%zelec,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%ncst,atoms%ntypd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%nlo,atoms%ntypd,MPI_INTEGER,0,mpi%mpi_comm,ierr)
n = atoms%nlod*atoms%ntypd
......
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