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fleur
fleur
Commit 0f500c29 authored by Gregor Michalicek's avatar Gregor Michalicek
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Some more adaptions of the Wannier code to the new fleur

parent 6865931e
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Showing with 119 additions and 240 deletions
wannier/wann_kptsrotate.F
View file @ 0f500c29
......@@ -20,7 +20,8 @@ c****************************************
> nv,shiftkpt,
> tau,
x bkpt,k1,k2,k3,
x z,nsfactor)
x zMat,nsfactor)
USE m_types
use m_inv3
use m_constants,only:pimach
implicit none
......@@ -46,11 +47,9 @@ c****************************************
real,intent(in) :: tau(3,nop)
real,intent(inout) :: bkpt(3)
integer,intent(inout) :: k1(:,:),k2(:,:),k3(:,:) !nvd,jspd
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
complex,intent(inout) :: z(:,:)
#else
real,intent(inout) :: z(:,:)
#endif
TYPE(t_zmat), INTENT (INOUT) :: zMat !z(nbasfcn,noccbd) !can be real/complex
complex,intent(out) :: nsfactor !phase of non-symmorphic ops
real :: bkrot(3),tpi,arg
......@@ -75,13 +74,12 @@ c print*,testmat
c testmat=matmul(rotmat,mrot(:,:,absoper))
c print*,testmat
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
if(oper.lt.0)then
z=conjg(z) ! time-inversion symmetry
shiftnonsymm=-1.0*shiftnonsymm
endif
#endif
IF(.NOT.zMat%l_real) THEN
if(oper.lt.0)then
zMat%z_c = CONJG(zMat%z_c)
shiftnonsymm=-1.0*shiftnonsymm
endif
END IF
if(l_noco) then
jsp_start=1
......@@ -135,7 +133,11 @@ c print*,testmat
+ + k3(j,jspin) * shiftnonsymm(3)
phase = tpi*phase
phase = cos(phase)
z(j+jj,:) = phase * z(j+jj,:)
IF(zMat%l_real) THEN
zMat%z_r(j+jj,:) = phase * zMat%z_r(j+jj,:)
ELSE
zMat%z_c(j+jj,:) = phase * zMat%z_c(j+jj,:)
END IF
enddo
jj=jj+nv(jspin)
do ilo=1,nlotot
......@@ -145,7 +147,11 @@ c print*,testmat
+ + k3(j,jspin) * shiftnonsymm(3)
phase = tpi*phase
phase = cos(phase)
z(jj+ilo,:) = phase * z(jj+ilo,:)
IF(zMat%l_real) THEN
zMat%z_r(jj+ilo,:) = phase * zMat%z_r(jj+ilo,:)
ELSE
zMat%z_c(jj+ilo,:) = phase * zMat%z_c(jj+ilo,:)
END IF
enddo
enddo
......
wannier/wann_plot_um_dat.F
View file @ 0f500c29
This diff is collapsed.
wannier/wann_rw_eig.F
View file @ 0f500c29
......@@ -15,30 +15,25 @@ c Frank Freimuth, October 2006
c****************************************************************
CONTAINS
SUBROUTINE wann_write_eig(
> ntapwf,
> eig_id,
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> isize,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,fullnkpts,irecl,
> l_ss,l_noco,nrec,fullnkpts,
> l_bzsym,l_byindex,l_bynumber,l_byenergy,
> irreduc,odi,band_min,band_max,numbands,
> e1s,e2s,ef,l_paulimag,nkpt,
< nbnd,kpoints,l_gwf,iqpt)
use m_cdnread, only:cdn_read
use m_types,only:od_inp
use m_types
IMPLICIT NONE
integer,intent(in) :: ntapwf
integer,intent(in) :: eig_id
integer,intent(in) :: lmaxd,ntypd,nlod,neigd,nvd,jspd
integer,intent(in) :: isize,jspin,nbasfcn,nlotot
logical,intent(in) :: l_ss,l_noco
integer,intent(in) :: nrec,fullnkpts
#ifndef CPP_MPI
integer(8), intent (in) :: irecl
#else
include 'mpif.h'
INTEGER(KIND=MPI_OFFSET_KIND),intent(in) :: irecl
#endif
logical,intent(in) :: l_byindex,l_bynumber,l_byenergy
integer,intent(in) :: irreduc(fullnkpts)
type (od_inp),intent(in) :: odi
......@@ -75,11 +70,8 @@ c****************************************************************
! END QPOINTS
real,parameter :: hartree=27.21138505
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
COMPLEX :: z(nbasfcn,neigd)
#else
REAL :: z(nbasfcn,neigd)
#endif
TYPE(t_zmat) :: zmat !z(nbasfcn,noccbd) !can be real/complex
! WRITE(*,*)'min',band_min,'max',band_max,'num',numbands
! WRITE(*,*)'wann_rw_eig: neigd',neigd
n_start=1
......@@ -133,12 +125,12 @@ c****************************************************************
kptibz=ikpt
if(l_bzsym) kptibz=irreduc(ikpt)
call wann_read_eig(
> ntapwf,
> eig_id,
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> 0,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,irecl,
> l_ss,l_noco,nrec,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,z,cp_time,66,
< k1,k2,k3,bkpt,wk,nbands,eig,zMat,
> l_gwf,iqpt)
......@@ -181,12 +173,12 @@ c****************************************************************
kptibz=ikpt
if(l_bzsym)kptibz=irreduc(ikpt)
call wann_read_eig(
> ntapwf,
> eig_id,
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> 0,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,irecl,
> l_ss,l_noco,nrec,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,z,cp_time,66,
< k1,k2,k3,bkpt,wk,nbands,eig,zMat,
> l_gwf,iqpt)
......@@ -202,178 +194,50 @@ c****************************************************************
endif
close (306)
end subroutine wann_write_eig
c*********************************************************************
c each process writes its own eig file if hdf is not used for mpi
c this routine finds the appropriate eig file for a given kpoint
c Frank Freimuth, October 2006
c*********************************************************************
subroutine wann_mpi_read_eig(
c*****************************************************************
c read in eig file
c*****************************************************************
subroutine wann_read_eig(
> eig_id,
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> irank,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,irecl,
> l_ss,l_noco,nrec,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,z,cp_time,funit,zMat,
< k1,k2,k3,bkpt,wk,nbands,eig,zMat,
> l_gwf,iqpt)
use m_cdnread, only:cdn_read
USE m_types
use m_cdnread, only:cdn_read
implicit none
integer, intent (in) :: eig_id
INTEGER, INTENT (IN) :: irank,isize,kptibz,nbasfcn,neigd,nlotot
INTEGER, INTENT (IN) :: nrec,nvd,jspd,jspin
INTEGER, INTENT (IN) :: lmaxd,ntypd,nlod,iqpt
LOGICAL, INTENT (IN) :: l_ss,l_noco,l_gwf
#ifndef CPP_MPI
integer(8), intent (in) :: irecl
#else
include 'mpif.h'
INTEGER(KIND=MPI_OFFSET_KIND),intent(in) :: irecl
#endif
INTEGER, INTENT (OUT) :: nbands,nmat
REAL, INTENT (OUT) :: wk
INTEGER, INTENT (OUT) :: k1(nvd,jspd),k2(nvd,jspd),k3(nvd,jspd)
INTEGER, INTENT (OUT) :: nv(jspd),kveclo(nlotot)
REAL, INTENT (OUT) :: bkpt(3),eig(neigd)
REAL, INTENT (INOUT) :: cp_time(9)
REAL, INTENT (OUT) :: ello(nlod,ntypd,jspd),evdu(2,jspd)
REAL, INTENT (OUT) :: epar(0:lmaxd,ntypd,jspd)
TYPE(t_zmat), INTENT (INOUT) :: zmat !z(nbasfcn,noccbd) !can be real/complex
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
COMPLEX, INTENT (OUT) :: z(nbasfcn,neigd)
#else
REAL, INTENT (OUT) :: z(nbasfcn,neigd)
#endif
INTEGER, INTENT(IN) :: funit
character(len=12) :: fname,fend
integer :: aoff,d1,d10
integer :: cpu_index
logical :: l_eig
integer :: n_start,n_end
n_start=1
n_end=neigd
fend=''
if(l_gwf) write(fend,'("_",i4.4)')iqpt
do cpu_index=0,isize-1
if (mod(kptibz-1,isize).eq.cpu_index) then
if(cpu_index.eq.irank)then
call cdn_read(
CALL cdn_read(
> eig_id,
> nvd,jspd,irank,isize,kptibz,jspin,nbasfcn,
> l_ss,l_noco,neigd,n_start,n_end,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,zMat)
else !eigenvalues are stored in the file of another process
d10=int((cpu_index+0.5)/10)
d1=mod(cpu_index,10)
aoff=iachar('1')-1
if(d10.ge.10)aoff=iachar('7')
fname='eig'//achar(d10+aoff)//achar(d1+iachar('1')-1)
fname=trim(fname)//trim(fend)
l_eig=.false.
!write(*,*)fname
c if(irank.eq.0) write(*,*) 'opening file=',fname
inquire(file=fname,exist=l_eig)
IF(.NOT.l_eig) CALL juDFT_error("one of eig files not found"
+ ,calledby ="wann_rw_eig")
OPEN(666,file=fname,access='direct',form='unformatted',
& recl=irecl,status='old')
call cdn_read(
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> cpu_index,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,kptibz,666,neigd,
> n_start,n_end,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,z,cp_time)
close(666)
endif !cpu_index==irank
endif !find process
enddo !cpu_index
end subroutine wann_mpi_read_eig
c*****************************************************************
c read in eig file
c*****************************************************************
subroutine wann_read_eig(
> ntapwf,
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> irank,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,irecl,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,z,cp_time,funit,
> l_gwf,iqpt)
use m_cdnread, only:cdn_read
implicit none
integer, intent (in) :: ntapwf
INTEGER, INTENT (IN) :: irank,isize,kptibz,nbasfcn,neigd,nlotot
INTEGER, INTENT (IN) :: nrec,nvd,jspd,jspin
INTEGER, INTENT (IN) :: lmaxd,ntypd,nlod,iqpt
LOGICAL, INTENT (IN) :: l_ss,l_noco,l_gwf
#ifndef CPP_MPI
integer(8), intent (in) :: irecl
#else
include 'mpif.h'
INTEGER(KIND=MPI_OFFSET_KIND),intent(in) :: irecl
#endif
INTEGER, INTENT (OUT) :: nbands,nmat
REAL, INTENT (OUT) :: wk
INTEGER, INTENT (OUT) :: k1(nvd,jspd),k2(nvd,jspd),k3(nvd,jspd)
INTEGER, INTENT (OUT) :: nv(jspd),kveclo(nlotot)
REAL, INTENT (OUT) :: bkpt(3),eig(neigd)
REAL, INTENT (INOUT) :: cp_time(9)
REAL, INTENT (OUT) :: ello(nlod,ntypd,jspd),evdu(2,jspd)
REAL, INTENT (OUT) :: epar(0:lmaxd,ntypd,jspd)
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
COMPLEX, INTENT (OUT) :: z(nbasfcn,neigd)
#else
REAL, INTENT (OUT) :: z(nbasfcn,neigd)
#endif
INTEGER, INTENT(IN) :: funit !QPOINTS
integer :: n_start,n_end
n_start=1
n_end=neigd
#if( defined(CPP_MPI) && !defined(CPP_HDF) )
! MPI without HDF
call wann_mpi_read_eig(
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> irank,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,irecl,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,z,cp_time,funit,
> l_gwf,iqpt)
#else
!MPI with HDF or no MPI
call cdn_read(
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> 0,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,kptibz,funit,
> neigd,n_start,n_end,
< nmat,nv,ello,evdu,epar,kveclo,
< k1,k2,k3,bkpt,wk,nbands,eig,z,cp_time)
#endif
END SUBROUTINE wann_read_eig
END MODULE m_wann_rw_eig
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