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Commit 18169e7a authored by Gregor Michalicek's avatar Gregor Michalicek
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Implementation of basic Wannier input in inp.xml 

...still buggy and very incomplete.

The new test does not pass yet but it might already work.
parent 238fc39a
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Showing with 1723 additions and 106 deletions
eigen_soc/alineso.F90
View file @ 18169e7a
......@@ -59,7 +59,7 @@ CONTAINS
INTEGER i,i1 ,j,jsp,jsp1,k,ne,nn,nn1,nrec,info
INTEGER idim_c,idim_r,jsp2,nbas,j1
CHARACTER vectors
LOGICAL l_file,l_socvec,l_qsgw,l_open,l_real
LOGICAL l_socvec,l_qsgw,l_open,l_real
INTEGER irec,irecl_qsgw
COMPLEX cdum
! ..
......@@ -316,14 +316,13 @@ else
! i +
! reorder new e.w. in 2x2 spin space : zhelp(,1),zhelp(,2)
!
INQUIRE (file='wann_inp',exist=l_file)
DO i1 = 1,2
jsp = i1
jsp2= i1
IF (input%jspins.EQ.1) jsp = 1
IF (input%jspins.EQ.1 .AND..NOT.(l_file.OR.l_socvec)) jsp2=1
IF (input%jspins.EQ.1 .AND..NOT.(input%l_wann.OR.l_socvec)) jsp2=1
IF (i1.EQ.1) nn = 0
IF (i1.EQ.2) nn = nsz(1)
......
eigen_soc/eigenso.F90
View file @ 18169e7a
......@@ -51,7 +51,7 @@ CONTAINS
! .. Local Scalars ..
INTEGER i,j,nk,jspin,n ,l
INTEGER n_loc,n_plus,i_plus,n_end,nsz,nmat
LOGICAL l_file,l_socvec !,l_all
LOGICAL l_socvec !,l_all
INTEGER wannierspin
TYPE(t_enpara) :: enpara
TYPE(t_usdus):: usdus
......@@ -90,8 +90,7 @@ CONTAINS
enpara%evac0(2,DIMENSION%jspd),enpara%ello0(atoms%nlod,atoms%ntype,DIMENSION%jspd),&
enpara%el0(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd))
INQUIRE (file='wann_inp',exist=l_file)
IF (l_file.OR.l_socvec) THEN
IF (input%l_wann.OR.l_socvec) THEN
wannierspin = 2
ELSE
wannierspin = input%jspins
......
init/kpoints.f90
View file @ 18169e7a
......@@ -39,23 +39,35 @@ contains
kpts%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
END IF
IF (input%l_wann) THEN
IF (kpts%specificationType.NE.2) THEN
CALL juDFT_error('l_wann only with kPointMesh', calledby = 'kpoints')
END IF
END IF
IF (.NOT.l_kpts) THEN
IF (.NOT.oneD%odd%d1) THEN
IF (jij%l_J) THEN
IF (input%l_wann) THEN
sym_hlp=sym
sym_hlp%nop=1
sym_hlp%nop2=1
CALL kptgen_hybrid(kpts,sym_hlp%invs,noco%l_soc,sym_hlp%nop,sym_hlp%mrot,sym_hlp%tau)
ELSE IF ((jij%l_J)) THEN
sym_hlp=sym
sym_hlp%nop=1
sym_hlp%nop2=1
CALL julia(sym_hlp,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
ELSE IF(kpts%l_gamma .and. banddos%ndir .eq. 0) THEN
ELSE IF (kpts%l_gamma.and.(banddos%ndir.eq.0)) THEN
CALL kptgen_hybrid(kpts,sym%invs,noco%l_soc,sym%nop,sym%mrot,sym%tau)
ELSE
CALL julia(sym,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
END IF
ELSE
STOP 'Error: No kpoint set generation for 1D systems yet!'
CALL juDFT_error('Error: No kpoint set generation for 1D systems yet!', calledby = 'kpoints')
CALL od_kptsgen (kpts%nkpt)
END IF
END IF
!Rescale weights and kpoints
kpts%wtkpt(:) = kpts%wtkpt(:) / sum(kpts%wtkpt)
......@@ -63,7 +75,5 @@ contains
kpts%posScale = 1.0
IF (kpts%nkpt3(3).EQ.0) kpts%nkpt3(3) = 1
end subroutine kpoints
end module m_kpoints
io/r_inpXML.F90
View file @ 18169e7a
......@@ -1877,13 +1877,14 @@ SUBROUTINE r_inpXML(&
ELSE
wann%band_max(2) = wann%band_max(1)
END IF
wann%l_byindex = .TRUE.
END IF
xPathA = '/fleurInput/output/wannier/jobList'
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
xPathA = 'normalize-space(/fleurInput/output/wannier/jobList/text())[1]'
xPathA = '/fleurInput/output/wannier/jobList/text()'
! Note: At the moment only 255 characters for the text in this node. Maybe this is not enough.
valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))
......
main/fleur.F90
View file @ 18169e7a
......@@ -109,7 +109,7 @@ CONTAINS
! .. Local Scalars ..
INTEGER:: eig_id, archiveType
INTEGER:: n,it,ithf,pc
LOGICAL:: stop80,reap,l_endit,l_opti,l_cont,l_qfix, l_error
LOGICAL:: stop80,reap,l_endit,l_opti,l_cont,l_qfix, l_error, l_wann_inp
REAL :: fermiEnergyTemp, fix
!--- J<
INTEGER :: phn
......@@ -152,11 +152,11 @@ CONTAINS
!+Wannier
input%l_wann = .FALSE.
INQUIRE (file='wann_inp',exist=input%l_wann)
INQUIRE (file='wann_inp',exist=l_wann_inp)
input%l_wann = input%l_wann.OR.l_wann_inp
IF (input%l_wann.AND.(mpi%irank==0).AND.(.NOT.wann%l_bs_comf)) THEN
IF(mpi%isize.NE.1) CALL juDFT_error('No Wannier+MPI at the moment',calledby = 'fleur')
CALL wann_optional(input,atoms,sym,cell,oneD,noco,wann)
CALL wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
END IF
IF (wann%l_gwf) input%itmax = 1
......@@ -559,10 +559,8 @@ CONTAINS
! ----> charge density
!
!+Wannier functions
input%l_wann = .FALSE.
INQUIRE (file='wann_inp',exist=input%l_wann)
IF ((input%l_wann).AND.(.NOT.wann%l_bs_comf)) THEN
CALL wannier(DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,&
CALL wannier(DIMENSION,mpi,input,kpts,sym,atoms,stars,vacuum,sphhar,oneD,&
wann,noco,cell,enpara,banddos,sliceplot,vTot,results,&
eig_idList,(sym%invs).AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco),kpts%nkpt)
END IF
......
main/fleur_init.F90
View file @ 18169e7a
......@@ -137,6 +137,7 @@
ENDIF
ENDIF
input%l_wann = .FALSE.
CALL initWannierDefaults(wann)
input%minDistance = 0.0
......@@ -574,17 +575,8 @@
END IF
! Initializations for Wannier functions (start)
wann%l_ms=.false.
wann%l_sgwf=.false.
wann%l_socgwf=.false.
wann%l_gwf=.false.
wann%l_bs_comf=.false. !.true.
wann%scale_param = 1.0
wann%aux_latt_const = 8.0!5.5!5.45886450 !5.98136400 !8.0725882513951497 !5.4170 !1.0
wann%param_file='qpts'
wann%l_dim=.false.
IF (mpi%irank.EQ.0) THEN
#ifdef CPP_WANN
#ifdef CPP_WANN
INQUIRE(FILE='plotbscomf',EXIST=wann%l_bs_comf)
WRITE(*,*)'l_bs_comf=',wann%l_bs_comf
WRITE(*,*) 'Logical variables for wannier functions to be read in!!'
......
tests/CMakeLists.txt
View file @ 18169e7a
......@@ -17,8 +17,8 @@ endif()
#Add Wannier tests if fleur is compiled with Wannier support
if (${FLEUR_USE_WANN})
set(Testdirs ${Testdirs} Cwann)
set(ParTestdirs ${ParTestdirs} Cwann)
set(Testdirs ${Testdirs} Cwann CwannXML)
set(ParTestdirs ${ParTestdirs} Cwann CwannXML)
endif()
#The serial tests
......
tests/tests/CwannXML/files/inp.xml 0 → 100644
View file @ 18169e7a
This diff is collapsed.
tests/tests/CwannXML/files/wann_inp-1.xml 0 → 100644
View file @ 18169e7a
This diff is collapsed.
tests/tests/CwannXML/files/wann_inp-2.xml 0 → 100644
View file @ 18169e7a
This diff is collapsed.
tests/tests/CwannXML/test.desc 0 → 100644
View file @ 18169e7a
$test_name="C: simple test for the Wannier code with inp.xml";
$test_code="Fleur";
$test_stages=3;
$test_desc=<<EOF
Simple test of Fleur with three steps:
1.Generate a starting density and run 1 iteration
2.Generate projections for Wannier functions
3.Generate input for Wannier90 code
Uses: Wannier
EOF
;
tests/tests/CwannXML/test.run1 0 → 100644
View file @ 18169e7a
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
jt::stageresult($workdir,$result,"1");
tests/tests/CwannXML/test.run2 0 → 100644
View file @ 18169e7a
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/projgen_inp",$workdir);
jt::copyfile("files/wann_inp-1.xml","$workdir/inp.xml");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/proj"," 8 8");
$result+=jt::test_grepexists("$workdir/proj"," 1 -3 1 0");
$result+=jt::test_grepexists("$workdir/proj"," 2 -3 4 0");
$result+=jt::test_grepexists("$workdir/proj"," 0.000000 0.000000 0.000000 0.000000 1.00");
jt::stageresult($workdir,$result,"2");
tests/tests/CwannXML/test.run3 0 → 100644
View file @ 18169e7a
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/wann_inp-2.xml","$workdir/inp.xml");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/WF1.amn");
$result+=jt::test_fileexists("$workdir/WF1.mmn");
$result+=jt::test_fileexists("$workdir/WF1.eig");
$result+=jt::test_fileexists("$workdir/WF1.win");
$result+=jt::test_fileexists("$workdir/WF1.wout");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 1 1 -9.96004957");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 8 1 24.36259922");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 8 8 27.60170066");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 5 6 16.51363508");
#Note:WF1.amn and WF1.mmn seem to differ strongly from the reference result.
#But this does not seem to be relevant as invoking wannier90.x WF1 yields high precision results.
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 8 8 8");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 1 1 1 -0.21709150");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 8 2 1 0.000000000000 0.29174760");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 2 6 2 0.000000000000 -0.01714566");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 3 5 2 -0.18082932");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 8 8 8 0.000000000000 -0.11210751");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 6 7 8 -0.33695808");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 8 8 8");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 1 2 0 0 0");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," -0.757938912603");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 0.257799685127");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 8 7 0 0 1");
jt::stageresult($workdir,$result,"3");
wannier/CMakeLists.txt
View file @ 18169e7a
......@@ -73,7 +73,6 @@ wannier/wann_projmethod.F
wannier/wann_radovlp_integrals.F
wannier/wann_rad_twf.f
wannier/wann_readcenters.f
wannier/wann_read_inp.f
wannier/wann_read_umatrix.F
wannier/wann_real.F
wannier/wann_rmat.f
......@@ -99,4 +98,5 @@ wannier/bs_comfort.F
)
set(fleur_F90 ${fleur_F90}
wannier/init_wannier_defaults.f90
wannier/wann_read_inp.f90
)
wannier/init_wannier_defaults.f90
View file @ 18169e7a
......@@ -143,11 +143,10 @@ SUBROUTINE initWannierDefaults(wann)
wann%fn_eig = ''
wann%param_file = ''
! REAL,ALLOCATABLE :: param_vec(:,:)
! REAL,ALLOCATABLE :: param_alpha(:,:)
! CHARACTER(LEN=20), ALLOCATABLE :: jobList(:)
wann%scale_param = 1.0
wann%aux_latt_const = 8.0!5.5!5.45886450 !5.98136400 !8.0725882513951497 !5.4170 !1.0
wann%param_file='qpts'
wann%l_dim=.false.
END SUBROUTINE initWannierDefaults
......
wannier/uhu/wann_uHu.F
View file @ 18169e7a
......@@ -19,8 +19,8 @@ c*******************************************c
USE m_juDFT
CONTAINS
SUBROUTINE wann_uHu(
> DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,banddos,
> oneD,noco,cell,vTot,wann,
> DIMENSION,stars,vacuum,atoms,sphhar,input,kpts,sym,mpi,
> banddos,oneD,noco,cell,vTot,wann,
> eig_idList,l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
......@@ -76,6 +76,7 @@ c*******************************************c
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_input),INTENT(IN) :: input
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_banddos),INTENT(IN) :: banddos
......@@ -287,9 +288,7 @@ c ..initializations..
c-----read the input file to determine what to do
call wann_read_inp(
> l_p0,
< wann)
call wann_read_inp(input,l_p0,wann)
if(wann%l_byenergy.and.wann%l_byindex) CALL juDFT_error
+ ("byenergy.and.byindex",calledby ="wannier")
......@@ -442,7 +441,7 @@ c find symmetry-related elements in mmkb
c********************************************************
allocate(maptopair(3,fullnkpts,nntot))
allocate(pair_to_do(fullnkpts,nntot))
call wann_mmnk_symm(
call wann_mmnk_symm(input,kpts,
> fullnkpts,nntot,bpt,gb,wann%l_bzsym,
> irreduc,mapkoper,l_p0,film,nop,invtab,mrot,odi%d1,
> tau,
......@@ -452,7 +451,7 @@ c********************************************************
if(l_gwf)then
allocate(maptopair_q(3,fullnqpts,nntot_q))
allocate(pair_to_do_q(fullnqpts,nntot_q))
call wann_mmnk_symm(
call wann_mmnk_symm(input,kpts,
> fullnqpts,nntot_q,bpt_q,gb_q,wann%l_bzsym,
> irreduc_q,mapqoper,l_p0,.false.,1,invtab(1),mrot(:,:,1),
> .false.,tau,
......
wannier/uhu/wann_uHu_dmi.F
View file @ 18169e7a
......@@ -19,8 +19,8 @@ c*******************************************c
USE m_juDFT
CONTAINS
SUBROUTINE wann_uHu_dmi(
> DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,banddos,
> oneD,noco,cell,vTot,wann,
> DIMENSION,stars,vacuum,atoms,sphhar,input,kpts,sym,mpi,
> banddos,oneD,noco,cell,vTot,wann,
> eig_idList,l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
......@@ -77,6 +77,7 @@ c*******************************************c
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_input),INTENT(IN) :: input
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_banddos),INTENT(IN) :: banddos
......@@ -287,9 +288,7 @@ c ..initializations..
c-----read the input file to determine what to do
call wann_read_inp(
> l_p0,
< wann)
call wann_read_inp(input,l_p0,wann)
if(wann%l_byenergy.and.wann%l_byindex) CALL juDFT_error
+ ("byenergy.and.byindex",calledby ="wannier")
......@@ -442,7 +441,7 @@ c find symmetry-related elements in mmkb
c********************************************************
allocate(maptopair(3,fullnkpts,nntot))
allocate(pair_to_do(fullnkpts,nntot))
call wann_mmnk_symm(
call wann_mmnk_symm(input,kpts,
> fullnkpts,nntot,bpt,gb,wann%l_bzsym,
> irreduc,mapkoper,l_p0,film,nop,invtab,mrot,odi%d1,
> tau,
......@@ -452,7 +451,7 @@ c********************************************************
if(l_gwf)then
allocate(maptopair_q(3,fullnqpts,nntot_q))
allocate(pair_to_do_q(fullnqpts,nntot_q))
call wann_mmnk_symm(
call wann_mmnk_symm(input,kpts,
> fullnqpts,nntot_q,bpt_q,gb_q,wann%l_bzsym,
> irreduc_q,mapqoper,l_p0,.false.,1,invtab(1),mrot(:,:,1),
> .false.,tau,
......
wannier/wann_get_kpts.f
View file @ 18169e7a
......@@ -6,8 +6,9 @@
module m_wann_get_kpts
use m_juDFT
USE m_types
contains
subroutine wann_get_kpts(
subroutine wann_get_kpts(input,kpts,
> l_bzsym,film,l_onedimens,l_readkpts,
< nkpts,kpoints)
c********************************************************
......@@ -16,6 +17,8 @@ c
c Frank Freimuth
c********************************************************
implicit none
TYPE(t_input), INTENT(IN) :: input
TYPE(t_kpts), INTENT(IN) :: kpts
logical,intent(in) :: l_bzsym,film
logical,intent(in) :: l_onedimens,l_readkpts
integer,intent(out) :: nkpts
......@@ -41,28 +44,39 @@ c********************************************************
do iter=1,nkpts
read(987,*)kpoints(:,iter)
enddo
endif
endif
close(987)
else
inquire(file='kpts',exist=l_file)
IF(.NOT.l_file) CALL juDFT_error("where is kpts?",calledby
+ ="wann_get_kpts")
open(987,file='kpts',status='old',form='formatted')
read(987,*)nkpts,scale
write(6,*)"wann_get_kpts: nkpts=",nkpts
if(l_readkpts)then
IF(SIZE(kpoints,1)/=3) CALL juDFT_error("wann_get_kpts: 1"
+ ,calledby ="wann_get_kpts")
IF(SIZE(kpoints,2)/=nkpts)CALL juDFT_error("wann_get_kpts:2"
+ ,calledby ="wann_get_kpts")
do iter=1,nkpts
read(987,*)kpoints(:,iter)
enddo
endif
IF(.NOT.input%l_inpXML) THEN
inquire(file='kpts',exist=l_file)
IF(.NOT.l_file) CALL juDFT_error("where is kpts?",calledby
+ ="wann_get_kpts")
open(987,file='kpts',status='old',form='formatted')
read(987,*)nkpts,scale
write(6,*)"wann_get_kpts: nkpts=",nkpts
if(l_readkpts)then
IF(SIZE(kpoints,1)/=3)
+ CALL juDFT_error("wann_get_kpts: 1",
+ calledby ="wann_get_kpts")
IF(SIZE(kpoints,2)/=nkpts)
+ CALL juDFT_error("wann_get_kpts:2",
+ calledby ="wann_get_kpts")
do iter=1,nkpts
read(987,*)kpoints(:,iter)
enddo
endif
close(987)
ELSE
nkpts = kpts%nkpt
if(l_readkpts)then
do iter=1,nkpts
kpoints(:,iter) = kpts%bk(:,iter)
enddo
endif
END IF
endif
close(987)
if(l_readkpts)then
if(l_readkpts.AND..NOT.input%l_inpXML)then
kpoints=kpoints/scale
if(film.and..not.l_onedimens)then
kpoints(3,:)=0.0
......
wannier/wann_mmnk_symm.f
View file @ 18169e7a
......@@ -6,6 +6,7 @@
module m_wann_mmnk_symm
use m_juDFT
USE m_types
private
public:: wann_mmnk_symm
contains
......@@ -15,13 +16,16 @@ c calculated; map symmetry-related k-point-pairs to this
c minimal set.
c Frank Freimuth
c******************************************************************
subroutine wann_mmnk_symm(
subroutine wann_mmnk_symm(input,kpts,
> fullnkpts,nntot,bpt,gb,l_bzsym,
> irreduc,mapkoper,l_p0,film,nop,
> invtab,mrot,l_onedimens,tau,
< pair_to_do,maptopair,kdiff,l_q,param_file)
implicit none
TYPE(t_input),INTENT(IN) :: input
TYPE(t_kpts),INTENT(IN) :: kpts
integer,intent(in) :: nop
integer,intent(in) :: mrot(3,3,nop)
integer,intent(in) :: invtab(nop)
......@@ -240,16 +244,28 @@ c*****************************************************************
close(412)
else
IF(.not.l_q)THEN
open(412,file='kpts',form='formatted')
read(412,*)fullnkpts_tmp,scale
IF(.NOT.input%l_inpXML) THEN
open(412,file='kpts',form='formatted')
read(412,*)fullnkpts_tmp,scale
do k=1,fullnkpts
read(412,*)kpoints(:,k)
enddo
kpoints(:,:)=kpoints/scale
ELSE
fullnkpts_tmp = kpts%nkpt
do k=1,fullnkpts
kpoints(:,k) = kpts%bk(:,k)
enddo
END IF
ELSE
open(412,file=param_file,form='formatted')
read(412,*)fullnkpts_tmp,scale
do k=1,fullnkpts
read(412,*)kpoints(:,k)
enddo
kpoints(:,:)=kpoints/scale
ENDIF
do k=1,fullnkpts
read(412,*)kpoints(:,k)
enddo
kpoints(:,:)=kpoints/scale
if (film.and..not.l_onedimens) kpoints(3,:)=0.0
close(412)
endif
......
wannier/wann_optional.f
View file @ 18169e7a
......@@ -7,7 +7,7 @@
module m_wann_optional
use m_juDFT
contains
subroutine wann_optional(input,atoms,sym,cell,oneD,noco,wann)
subroutine wann_optional(input,kpts,atoms,sym,cell,oneD,noco,wann)
c**************************************************
c Make preparations for the calculation of
c Wannier functions.
......@@ -27,6 +27,7 @@ c**************************************************
implicit none
TYPE(t_input), INTENT(IN) :: input
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_cell), INTENT(IN) :: cell
......@@ -40,8 +41,7 @@ c**************************************************
l_nocosoc=noco%l_noco.or.noco%l_soc
c-----read the input file to determine what to do
call wann_read_inp(
> .true.,wann)
call wann_read_inp(input,.true.,wann)
c-----generate projection-definition-file
if(wann%l_projgen) then
......@@ -79,7 +79,7 @@ c-----find Wannier-irreducible part of BZ
c-----generate WF1.win and bkpts
if(wann%l_prepwan90)then
call wann_wan90prep(
call wann_wan90prep(input,kpts,
> input%jspins,cell%amat,cell%bmat,
> atoms%nat,atoms%taual,atoms%zatom,atoms%ntype,
> atoms%ntype,atoms%neq,wann%l_bzsym,input%film,
......
wannier/wann_postproc.F
View file @ 18169e7a
......@@ -7,7 +7,7 @@
module m_wann_postproc
contains
subroutine wann_postproc(
> DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,
> DIMENSION,stars,vacuum,atoms,sphhar,input,kpts,sym,mpi,
> lapw,oneD,noco,cell,vTot,eig_id,l_real,
> mpi_comm,wann,l_p0,film,jspins,n2d,
> natd,pos,amat,bmat,ntype,neq,zatom,
......@@ -72,6 +72,7 @@ c***********************************************
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_input),INTENT(IN) :: input
TYPE(t_kpts),INTENT(IN) :: kpts
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_lapw),INTENT(IN) :: lapw
......@@ -135,7 +136,7 @@ c***********************************************
c real,intent(inout) :: fermi_weights(:,:,:) !(neigd,nkptd,jspd)
character(len=12) :: fending
integer :: i,kpts,ikpt,nkqpts,iqpt
integer :: i,nkpts,ikpt,nkqpts,iqpt
real(4) :: delta3,time_lapw_expand,delta2,time_lapw_plot
logical :: l_need_fft,l_file
integer :: hopmin_z,hopmax_z
......@@ -156,16 +157,16 @@ c real,intent(inout) :: fermi_weights(:,:,:) !(neigd,nkptd,jspd)
c***************************************************
c Read in the kpoints from w90kpts or kpts.
c***************************************************
call wann_get_kpts(
call wann_get_kpts(input,kpts,
> wann%l_bzsym,film,odi%d1,.false.,
< kpts,kpoints)
if (kpts /= fullnkpts)
< nkpts,kpoints)
if (nkpts /= fullnkpts)
+ CALL juDFT_error ('mismatch in number of kpoints',
+ calledby="wann_postproc")
call wann_get_kpts(
call wann_get_kpts(input,kpts,
> wann%l_bzsym,film,odi%d1,.true.,
< kpts,kpoints)
< nkpts,kpoints)
c*********************************************************
c Find out the structure of k-point set.
c*********************************************************
......
wannier/wann_updown.F
View file @ 18169e7a
......@@ -292,9 +292,7 @@ c-----initializations
nkpts = nkpt
c-----read the input file to determine what to do
call wann_read_inp(
> l_p0,
< wann)
call wann_read_inp(input,l_p0,wann)
IF(wann%l_byenergy.AND.wann%l_byindex) CALL juDFT_error
+ ("byenergy.and.byindex",calledby ="wann_updown")
......
wannier/wann_wan90prep.F
View file @ 18169e7a
......@@ -6,13 +6,14 @@
MODULE m_wann_wan90prep
use m_juDFT
USE m_types
c**********************************************************
c prepares WF//spin12(jspin)//.win for
c input to wannier90 and creates bkpts file
c FF, September 2006
c**********************************************************
CONTAINS
SUBROUTINE wann_wan90prep(
SUBROUTINE wann_wan90prep(input,kpts,
> jspins,amat,bmat,natd,taual_inp,zatom,ntype,
> ntypd,neq,l_bzsym,film,l_onedimens,l_ms,l_sgwf,l_socgwf,
> aux_latt_const,param_file,l_dim,wan90version)
......@@ -29,6 +30,9 @@ c**********************************************************
IMPLICIT NONE
TYPE(t_input), INTENT(IN) :: input
TYPE(t_kpts), INTENT(IN) :: kpts
integer,intent(in) :: jspins
integer,intent(in) :: ntype
integer,intent(in) :: ntypd
......@@ -101,11 +105,11 @@ c**********************************************************
c**********************************************************
c Read in kpoints from kpts/w90kpts file.
c**********************************************************
call wann_get_kpts(
call wann_get_kpts(input,kpts,
> l_bzsym,film,l_onedimens,.false.,
< nkpts,kpoints)
allocate(kpoints(3,nkpts))
call wann_get_kpts(
call wann_get_kpts(input,kpts,
> l_bzsym,film,l_onedimens,.true.,
< nkpts,kpoints)
......
wannier/wannier.F
View file @ 18169e7a
......@@ -8,7 +8,7 @@
use m_juDFT
CONTAINS
SUBROUTINE wannier(
> DIMENSION,mpi,input,sym,atoms,stars,vacuum,sphhar,oneD,
> DIMENSION,mpi,input,kpts,sym,atoms,stars,vacuum,sphhar,oneD,
> wann,noco,cell,enpara,banddos,sliceplot,vTot,results,
> eig_idList,l_real,nkpt)
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
......@@ -118,6 +118,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
TYPE(t_dimension), INTENT(IN) :: DIMENSION
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_input), INTENT(IN) :: input
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_stars), INTENT(IN) :: stars
......@@ -374,9 +375,8 @@ c-----initializations
c-----read the input file to determine what to do
wann%atomlist_num=atoms%nat
wann%oc_num_orbs=atoms%nat
call wann_read_inp(
> l_p0,
< wann)