Commit c45fd28c authored by Gregor Michalicek's avatar Gregor Michalicek

Introduce types to wannier.F

parent 213a24dd
......@@ -23,14 +23,14 @@ c*******************************************c
> lapw,oneD,noco,cell,
> l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
> beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
> jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
> ntypsy,jspins,nkptd,dx,n2d,rmsh,e1s,e2s,ulo_der,
> ustep,ig,k1d,k2d,k3d,rgphs,slice,kk,nnne,
> z1,nv2d,nmzxy,nmz,delz,zrfs,ig2,area,tau,zatom,nq2,kv2,nop2,
> volint,symor,pos,ef,irecl,l_soc,
> volint,symor,pos,ef,l_soc,
> memd,lnonsph,clnu,lmplmd,mlh,nmem,llh,lo1l,
> theta,phi,soc_opt,
> l_ms,l_sgwf,l_socgwf,aux_latt_const,
......@@ -94,11 +94,11 @@ c ..scalar arguments..
logical, intent (in) :: l_ms,l_sgwf,l_socgwf
integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne
integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2
integer, intent (in) :: llod,nlod,ntype,nwdd,n3d,n2d
integer, intent (in) :: llod,nlod,ntype,n3d,n2d
integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
integer, intent (in) :: ntypsd,jspins,k1d,k2d,k3d
integer, intent (in) :: irank,isize,nv2d,nmzxy,nmz
integer, intent (in) :: irecl,memd,lmplmd,nparampts
integer, intent (in) :: memd,lmplmd,nparampts
real, intent (in) :: omtil,e1s,e2s,delz,area,z1,volint
real, intent (in) :: ef,theta,phi,aux_latt_const
......@@ -110,17 +110,17 @@ c ..array arguments..
integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd),lapw_l(ntypd)
integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
integer, intent (in) :: neq(ntypd),lmax(ntypd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt(nwdd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
integer, intent (in) :: ulo_der(nlod,ntypd),ig2(n3d),kv2(2,n2d)
integer, intent (in) :: mlh(memd,0:nlhd,ntypsd)
integer, intent (in) :: nmem(0:nlhd,ntypsd)
integer, intent (in) :: llh(0:nlhd,ntypsd),lnonsph(ntypd)
integer, intent (in) :: lo1l(0:llod,ntypd)
real, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
real, intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
real, intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: pos(3,natd),sk2(n2d),phi2(n2d)
real, intent (in) :: param_vec(3,nparampts)
real, intent (in) :: param_alpha(ntypd,nparampts)
......@@ -142,7 +142,8 @@ c ..allocatable arrays..
integer, allocatable :: maptopair_q(:,:,:)
integer, allocatable :: counts(:),displs(:)
integer, allocatable :: gb(:,:,:),bpt(:,:)
integer, allocatable :: gb_q(:,:,:),bpt_q(:,:)
integer, allocatable :: gb_q(:,:,:),bpt_q(:,:)
INTEGER, ALLOCATABLE :: eig_idList(:)
real, allocatable :: we(:),we_b(:),we_b2(:)
real, allocatable :: eigg(:)
real, allocatable :: vr(:,:,:),vz(:,:,:),vrf(:,:,:,:)
......@@ -278,7 +279,7 @@ c ..initializations..
lmd = lmaxd*(lmaxd+2)
!!! should be changed in case the windows are really used
nkpts = maxval(nkpt(:))
nkpts = nkpt
! do we have to construct GWF ?
l_gwf = .false.
......@@ -645,6 +646,8 @@ c START Q LOOP c
c*****************************************************************c
do 314 iqpt = 1,fullnqpts ! loop by q-points starts
ALLOCATE(eig_idList(nntot_q))
qptibz=iqpt
if(wann%l_bzsym .AND. l_gwf) qptibz=irreduc_q(iqpt)
if(wann%l_bzsym .AND. l_gwf) oper_q=mapqoper(iqpt)
......@@ -674,9 +677,18 @@ c*****************************************************************c
IF (l_gwf) THEN
do iqpt_b=1,nntot_q
WRITE(fending,'("_",i4.4)')bpt_q(iqpt_b,iqpt)
OPEN(funit_start+iqpt_b,file=trim(fstart)//fending,
> access='direct',
> form='unformatted',recl=irecl,status='old')
eig_idList(iqpt_b)=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,
+ DIMENSION%neigd,
+ nkpts,wannierspin,atoms%lmaxd,
+ atoms%nlod,atoms%ntype,atoms%nlotot,
+ l_noco,.FALSE.,l_real,l_soc,.FALSE.,
+ mpi%n_size,filename=trim(fstart)//fending,
+ layers=vacuum%layers,nstars=vacuum%nstars,
+ ncored=DIMENSION%nstd,nsld=atoms%nat,
+ nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,
+ l_mcd=banddos%l_mcd,l_orb=banddos%l_orb)
enddo
WRITE(fending,'("_",i4.4)')qptibz
......@@ -786,7 +798,7 @@ c.. now we want to define the maximum number of the bands by all kpts
> eig_id,
> lmaxd,ntypd,nlod,neigd,nvd,wannierspin,
> isize,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,fullnkpts,irecl,
> l_ss,l_noco,nrec,fullnkpts,
> wann%l_bzsym,wann%l_byindex,wann%l_bynumber,
> wann%l_byenergy,
> irreduc,odi,wann%band_min(jspin),
......@@ -1398,9 +1410,9 @@ c endif
CALL close_eig(eig_id)
! CLOSE(66)
DO iqpt_b=1,nntot_q
CLOSE(funit_start+iqpt_b)
ENDDO
DO iqpt_b=1,nntot_q
CALL close_eig(eig_idList(iqpt_b))
ENDDO
ENDIF
......@@ -1413,6 +1425,8 @@ c > wann%l_unformatted,.true.)
if(allocated(uHu)) deallocate(uHu)
c if(allocated(uHuold)) deallocate(uHuold)
DEALLOCATE(eig_idList)
314 continue ! iqpt, q-points
c************************************************c
c END Q LOOP c
......
......@@ -23,14 +23,14 @@ c*******************************************c
> lapw,oneD,noco,cell,
> l_real,l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
> beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
> jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
> ntypsy,jspins,nkptd,dx,n2d,rmsh,e1s,e2s,ulo_der,
> ustep,ig,k1d,k2d,k3d,rgphs,slice,kk,nnne,
> z1,nv2d,nmzxy,nmz,delz,zrfs,ig2,area,tau,zatom,nq2,kv2,nop2,
> volint,symor,pos,ef,irecl,l_soc,
> volint,symor,pos,ef,l_soc,
> memd,lnonsph,clnu,lmplmd,mlh,nmem,llh,lo1l,
> theta,phi,soc_opt,
> l_ms,l_sgwf,l_socgwf,aux_latt_const,
......@@ -95,11 +95,11 @@ c ..scalar arguments..
logical, intent (in) :: l_ms,l_sgwf,l_socgwf
integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne
integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2
integer, intent (in) :: llod,nlod,ntype,nwdd,n3d,n2d
integer, intent (in) :: llod,nlod,ntype,n3d,n2d
integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
integer, intent (in) :: ntypsd,jspins,k1d,k2d,k3d
integer, intent (in) :: irank,isize,nv2d,nmzxy,nmz
integer, intent (in) :: irecl,memd,lmplmd,nparampts
integer, intent (in) :: memd,lmplmd,nparampts
real, intent (in) :: omtil,e1s,e2s,delz,area,z1,volint
real, intent (in) :: ef,theta,phi,aux_latt_const
......@@ -111,17 +111,17 @@ c ..array arguments..
integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd),lapw_l(ntypd)
integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
integer, intent (in) :: neq(ntypd),lmax(ntypd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt(nwdd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
integer, intent (in) :: ulo_der(nlod,ntypd),ig2(n3d),kv2(2,n2d)
integer, intent (in) :: mlh(memd,0:nlhd,ntypsd)
integer, intent (in) :: nmem(0:nlhd,ntypsd)
integer, intent (in) :: llh(0:nlhd,ntypsd),lnonsph(ntypd)
integer, intent (in) :: lo1l(0:llod,ntypd)
real, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
real, intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
real, intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: pos(3,natd),sk2(n2d),phi2(n2d)
real, intent (in) :: param_vec(3,nparampts)
real, intent (in) :: param_alpha(ntypd,nparampts)
......@@ -279,7 +279,7 @@ c ..initializations..
lmd = lmaxd*(lmaxd+2)
!!! should be changed in case the windows are really used
nkpts = maxval(nkpt(:))
nkpts = nkpt
! do we have to construct GWF ?
l_gwf = .false.
......@@ -774,7 +774,7 @@ c.. now we want to define the maximum number of the bands by all kpts
> eig_id,
> lmaxd,ntypd,nlod,neigd,nvd,wannierspin,
> isize,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,fullnkpts,irecl,
> l_ss,l_noco,nrec,fullnkpts,
> wann%l_bzsym,wann%l_byindex,wann%l_bynumber,
> wann%l_byenergy,
> irreduc,odi,wann%band_min(jspin),
......
......@@ -44,7 +44,7 @@ c ..arguments..
integer, intent(in) :: k1_b(nvd) ,k2_b(nvd) ,k3_b(nvd)
integer, intent(in) :: k1_b2(nvd),k2_b2(nvd),k3_b2(nvd)
integer, intent(in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent(in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent(in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent(in) :: bkpt(3),bbmat(3,3)
complex, intent(in) :: ustep(n3d),vpw(n3d)
complex, intent(in) :: chi
......
......@@ -45,7 +45,7 @@ c ..array arguments..
real, intent (in) :: qss(3)
real, intent (in) :: vz(nmzd,2,4)
real, intent (in) :: bbmat(3,3),bmat(3,3)
real, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
integer, intent (in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
integer, intent (in) :: ig2(n3d),nv(jspd),nv_b(jspd)
integer, intent (in) :: kv2(2,n2d)
......
......@@ -8,7 +8,7 @@ c****************************************************************
> 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,nkpt,nbnd,l_gwf,iqpt)
......@@ -21,7 +21,7 @@ c****************************************************************
integer,intent(in) :: lmaxd,ntypd,nlod,neigd,nvd,jspd,eig_id
integer,intent(in) :: isize,jspin,nbasfcn,nlotot,iqpt
logical,intent(in) :: l_ss,l_noco,l_gwf
integer,intent(in) :: nrec,fullnkpts,irecl
integer,intent(in) :: nrec,fullnkpts
logical,intent(in) :: l_byindex,l_bynumber,l_byenergy
integer,intent(in) :: irreduc(fullnkpts)
type (od_inp),intent(in) :: odi
......
......@@ -28,7 +28,7 @@
integer, intent(in) :: nv_b,k1_b(nvd),k2_b(nvd),k3_b(nvd)
integer, intent(in) :: nbnd
integer, intent(in) :: k1d,k2d,k3d
real, intent(in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent(in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent(in) :: ustep(n3d),interchi
integer, intent(in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
integer, intent(in) :: gb(3)
......
......@@ -65,7 +65,7 @@
real, intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
real, intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
real, intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: pos(3,natd)
real, intent(in) :: ef
......
......@@ -19,7 +19,7 @@ c******************************************************************
> l_dulo,l_noco,l_ss,lmaxd,
> ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
> beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
> jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
......@@ -76,24 +76,24 @@ c******************************************************************
logical, intent (in) :: invs,invs2,film,slice,symor
integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne
integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2
integer, intent (in) :: llod,nlod,ntype,nwdd,n3d,n2d
integer, intent (in) :: llod,nlod,ntype,n3d,n2d
integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
integer, intent (in) :: ntypsd,jspins,k1d,k2d,k3d
real, intent (in) :: omtil,e1s,e2s,delz,area,z1,volint
integer, intent (in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
integer, intent (in) :: nlh(ntypsd),jri(ntypd),ntypsy(natd)
integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd),lapw_l(ntypd)
integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
integer, intent (in) :: neq(ntypd),lmax(ntypd)
integer, intent (in) :: wan90version
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt(nwdd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
integer, intent (in) :: irank,isize,nv2d,nmzxy,nmz
integer, intent (in) :: ulo_der(nlod,ntypd),ig2(n3d)
real, intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
real, intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
real, intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: pos(3,natd),ef
complex, intent (in) :: ustep(n3d)
logical, intent (in) :: l_dulo(nlod,ntypd),l_noco,l_ss,l_bzsym
......@@ -298,7 +298,7 @@ c WRITE(20,*) " filename='plot1' /"
sfp = 2* sqrt( pimach() )
tpi = 2* pimach()
lmd = lmaxd*(lmaxd+2)
nkpts = maxval(nkpt(:))
nkpts = nkpt
nrec = 0
nlotot = 0
......
......@@ -78,7 +78,7 @@ c******************************************************************
real, intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
real, intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
real, intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: pos(3,natd),ef
complex, intent (in) :: ustep(n3d)
logical, intent (in) :: l_dulo(nlod,ntypd),l_noco,l_ss,l_bzsym
......
......@@ -14,14 +14,14 @@
> omtil,l_soc,l_noco,neigd,fullnkpts,
> odi,l_proj,
> l_dulo,l_ss,lmaxd,ntypd,nop,nvd,jspd,nbasfcn,
> llod,nlod,nwdd,nlo,llo,lapw_l,invtab,mrot,ngopr,
> llod,nlod,nlo,llo,lapw_l,invtab,mrot,ngopr,
> lmax,invsat,invsatnr,nkpt,taual,rmt,bbmat,alph,
> beta,qss,sk2,phi2,ods,
> irank,isize,n3d,nmzxyd,nmzd,jmtd,nlhd,nq3,nvac,
> invs,invs2,nlh,jri,ntypsy,ntypsd,nkptd,
> dx,rmsh,
> e1s,e2s,ulo_der,ustep,k1d,k2d,k3d,nop2,
> ig,rgphs,slice,kk,nnne,irecl,nv2d,nmzxy,nmz,nq2,
> ig,rgphs,slice,kk,nnne,nv2d,nmzxy,nmz,nq2,
> delz,area,z1,volint,ig2,tau,symor,ef,l_sgwf,fullnqpts)
c < fermi_weights)
......@@ -82,7 +82,7 @@ c***********************************************
type(t_wann), intent(in) :: wann
logical, intent(in) :: l_p0
logical, intent(in) :: film
integer, intent(in) :: jspins,n2d,mpi_comm, eig_id, irecl
integer, intent(in) :: jspins,n2d,mpi_comm, eig_id
integer, intent(in) :: natd
real, intent(in) :: pos(3,natd)
real, intent(in) :: amat(3,3),bmat(3,3)
......@@ -96,17 +96,17 @@ c***********************************************
type(od_inp), intent(in) :: odi
logical, intent(in) :: l_proj
integer, intent (in) :: lmaxd,ntypd,nop,nvd,jspd
integer, intent (in) :: nbasfcn,llod,nlod,nwdd
integer, intent (in) :: nbasfcn,llod,nlod
integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd)
integer, intent (in) :: lapw_l(ntypd)
logical, intent (in) :: l_dulo(nlod,ntypd),l_ss
integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
integer, intent (in) :: lmax(ntypd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt(nwdd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
real, intent (in) :: taual(3,natd),rmt(ntypd)
real, intent (in) :: bbmat(3,3)
real, intent (inout) :: alph(ntypd),beta(ntypd)
real, intent (inout) :: qss(3,fullnqpts)
real, intent (in) :: alph(ntypd),beta(ntypd)
real, intent (in) :: qss(3,fullnqpts)
real, intent (in) :: sk2(n2d),phi2(n2d)
type (od_sym),intent(in) :: ods
integer, intent (in) :: irank,isize,n3d
......@@ -121,7 +121,7 @@ c***********************************************
complex, intent (in) :: ustep(n3d)
integer, intent (in) :: k1d,k2d,k3d,nop2
integer, intent (in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
logical, intent (in) :: slice
integer, intent (in) :: kk,nnne
integer, intent (in) :: nv2d,nmzxy,nmz,nq2
......@@ -449,7 +449,7 @@ c > volint,symor,pos,ef,wann%l_bzsym,irecl)
> mpi_comm,i,wann%band_min,wann%band_max,l_soc,
> l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
> beta,qss(:,1),sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
> jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
......@@ -469,7 +469,7 @@ c > volint,symor,pos,ef,wann%l_bzsym,irecl)
> l_soc,wann%unigrid,i,wann%band_min,wann%band_max,
> l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
> beta,qss(:,1),sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
> jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
......
......@@ -12,14 +12,14 @@
> enpara,
> eig_id,mpi_comm,l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
> beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
> jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
> ntypsy,jspins,nkptd,dx,n2d,rmsh,e1s,e2s,ulo_der,
> ustep,ig,k1d,k2d,k3d,rgphs,slice,kk,nnne,
> z1,nv2d,nmzxy,nmz,delz,ig2,area,tau,zatom,nq2,nop2,
> volint,symor,pos,ef,irecl,l_soc,
> volint,symor,pos,ef,l_soc,
> memd,lnonsph,clnu,lmplmd,mlh,nmem,llh,lo1l,
> theta,phi,soc_opt)
c****************************************************************************
......@@ -89,28 +89,27 @@ c****************************************************************************
logical, intent (in) :: invs,invs2,film,slice,symor
integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne,mpi_comm
integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2,eig_id
integer, intent (in) :: llod,nlod,ntype,nwdd,n3d,n2d
integer, intent (in) :: llod,nlod,ntype,n3d,n2d
integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
integer, intent (in) :: ntypsd,jspins,k1d,k2d,k3d
real, intent (in) :: omtil,e1s,e2s,delz,area,z1,volint
integer, intent (in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
integer, intent (in) :: nlh(ntypsd),jri(ntypd),ntypsy(natd)
integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd),lapw_l(ntypd)
integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
integer, intent (in) :: neq(ntypd),lmax(ntypd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt(nwdd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
integer, intent (in) :: irank,isize,nv2d,nmzxy,nmz
integer, intent (in) :: ulo_der(nlod,ntypd),ig2(n3d)
real, intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
real, intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
real, intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: pos(3,natd)
real, intent(in) :: ef
complex, intent (in) :: ustep(n3d)
logical, intent (in) :: l_dulo(nlod,ntypd),l_noco,l_ss
integer, intent (in) :: irecl
logical, intent (in) :: l_soc
integer, intent (in) :: memd
integer, intent (in) :: lnonsph(ntypd)
......@@ -298,7 +297,7 @@ c-----initializations
lmd = lmaxd*(lmaxd+2)
!!! should be changed in case the windows are really used
nkpts = maxval(nkpt(:))
nkpts = nkpt
c-----read the input file to determine what to do
call wann_read_inp(
......
This diff is collapsed.
......@@ -21,7 +21,7 @@ c******************************************************************
> l_soc,unigrid,sortrule,band_min,band_max,
> l_dulo,l_noco,l_ss,lmaxd,ntypd,
> neigd,natd,nop,nvd,jspd,nbasfcn,llod,nlod,ntype,
> nwdd,omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> omtil,nlo,llo,lapw_l,invtab,mrot,ngopr,neq,lmax,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
> beta,qss,sk2,phi2,odi,ods,irank,isize,n3d,nmzxyd,nmzd,
> jmtd,nlhd,nq3,nvac,invs,invs2,film,nlh,jri,ntypsd,
......@@ -70,23 +70,23 @@ c******************************************************************
logical, intent (in) :: invs,invs2,film,slice,symor
integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne
integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2
integer, intent (in) :: llod,nlod,ntype,nwdd,n3d,n2d
integer, intent (in) :: llod,nlod,ntype,n3d,n2d
integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
integer, intent (in) :: ntypsd,jspins,k1d,k2d,k3d
real, intent (in) :: omtil,e1s,e2s,delz,area,z1,volint
integer, intent (in) :: ig(-k1d:k1d,-k2d:k2d,-k3d:k3d)
real, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
complex, intent (in) :: rgphs(-k1d:k1d,-k2d:k2d,-k3d:k3d)
integer, intent (in) :: nlh(ntypsd),jri(ntypd),ntypsy(natd)
integer, intent (in) :: nlo(ntypd),llo(nlod,ntypd),lapw_l(ntypd)
integer, intent (in) :: invtab(nop),mrot(3,3,nop),ngopr(natd)
integer, intent (in) :: neq(ntypd),lmax(ntypd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt(nwdd)
integer, intent (in) :: invsat(natd),invsatnr(natd),nkpt
integer, intent (in) :: irank,isize,nv2d,nmzxy,nmz
integer, intent (in) :: ulo_der(nlod,ntypd),ig2(n3d)
real, intent (in) :: taual(3,natd),rmt(ntypd),dx(ntypd)
real, intent (in) :: amat(3,3),bmat(3,3),bbmat(3,3)
real, intent (in) :: rmsh(jmtd,ntypd),tau(3,nop),zatom(ntype)
real, intent (inout) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: alph(ntypd),beta(ntypd),qss(3)
real, intent (in) :: pos(3,natd),ef
complex, intent (in) :: ustep(n3d)
logical, intent (in) :: l_dulo(nlod,ntypd),l_noco,l_ss,l_bzsym
......@@ -222,7 +222,7 @@ c specify number of unit-cells that are calculated
lmd = lmaxd*(lmaxd+2)
nkpts = maxval(nkpt(:))
nkpts = nkpt
nrec = 0
nlotot = 0
......
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