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Commit 63fd069d authored by Gregor Michalicek's avatar Gregor Michalicek
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Some more changes to integrate the Wannier code

parent ebf2c3bc
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wannier/CMakeLists.txt
View file @ 63fd069d
......@@ -62,7 +62,7 @@ wannier/wann_plot_from_lapw.f
wannier/wann_plot_symm.f
wannier/wann_plot_um_dat.F
wannier/wann_plot_vac.F
wannier/wann_plotw90.F
#wannier/wann_plotw90.F
wannier/wann_postproc.F
wannier/wann_postproc_setup4.f
wannier/wann_postproc_setup5.f
......
wannier/wann_mmk0_od_vac.F
View file @ 63fd069d
......@@ -23,7 +23,7 @@ c***************************************************************
> ig,nmzxy,nmz,delz,ig2,n2d_1,
> bbmat,evac,bkpt,MM,vM,vz,odi,
> nslibd,jspin,k1,k2,k3,jspd,nvd,area,
> nbasfcn,neigd,z,nv,sk2,phi2,omtil,qss,
> nbasfcn,neigd,zMat,nv,sk2,phi2,omtil,qss,
< mmn)
use m_constants, only : pimach
......@@ -35,6 +35,8 @@ c***************************************************************
implicit none
TYPE(t_zmat), INTENT(IN) :: zMat
TYPE(t_dimension),INTENT(IN) :: DIMENSION
TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_vacuum),INTENT(IN) :: vacuum
......@@ -60,12 +62,6 @@ c ..array arguments..
integer, intent (in) :: k1(:,:),k2(:,:),k3(:,:)!k1(nvd,jspd),k2(nvd,jspd),k3(nvd,jspd)
complex, intent (inout) :: mmn(:,:)!mmn(nslibd,nslibd)
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
complex, intent (in):: z(:,:) !z(nbasfcn,neigd)
#else
real, intent (in):: z(:,:) !z(nbasfcn,neigd)
#endif
c ..basis wavefunctions in the vacuum
real, allocatable :: udz(:,:)
real, allocatable :: uz(:,:)
......@@ -160,14 +156,25 @@ c ..intrinsic functions..
* cmplx(-duz(l,m)*bess(m) +
- uz(l,m)*sk2(irec2)*dbss(m),0.0)/
/ ((wronk1)*sqrt(omtil))
do n = 1,nslibd
acof(l,m,n) = acof(l,m,n) +
+ z(k+addnoco,n)*avac
c + conjg(z(k,n))*avac
bcof(l,m,n) = bcof(l,m,n) +
+ z(k+addnoco,n)*bvac
c + conjg(z(k,n))*bvac
enddo
IF(zMat%l_real) THEN
do n = 1,nslibd
acof(l,m,n) = acof(l,m,n) +
+ zMat%z_r(k+addnoco,n)*avac
c + conjg(zMat%z_r(k,n))*avac
bcof(l,m,n) = bcof(l,m,n) +
+ zMat%z_r(k+addnoco,n)*bvac
c + conjg(zMat%z_r(k,n))*bvac
enddo
ELSE
do n = 1,nslibd
acof(l,m,n) = acof(l,m,n) +
+ zMat%z_c(k+addnoco,n)*avac
c + conjg(zMat%z_c(k,n))*avac
bcof(l,m,n) = bcof(l,m,n) +
+ zMat%z_c(k+addnoco,n)*bvac
c + conjg(zMat%z_c(k,n))*bvac
enddo
END IF
enddo ! -mb:mb
endif
enddo ! k = 1,nv
......
wannier/wann_mmk0_vac.F
View file @ 63fd069d
......@@ -20,12 +20,15 @@ c***************************************************************
> ig,nmz,delz,ig2,area,bmat,
> bbmat,evac,bkpt,vz,
> nslibd,jspin,k1,k2,k3,jspd,nvd,
> nbasfcn,neigd,z,nv,omtil,
> nbasfcn,neigd,zMat,nv,omtil,
< mmn)
USE m_types
use m_constants, only : pimach
implicit none
TYPE(t_zmat), INTENT(IN) :: zMat
c .. scalar Arguments..
logical, intent (in) :: l_noco
integer, intent (in) :: nlotot
......@@ -49,12 +52,6 @@ c ..array arguments..
integer, intent (in) :: k3(:,:) !k3(nvd,jspd)
complex, intent (inout) :: mmn(:,:) !mmn(nslibd,nslibd)
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
complex, intent (in):: z(:,:) !z(nbasfcn,neigd)
#else
real, intent (in):: z(:,:) !z(nbasfcn,neigd)
#endif
c ..basis wavefunctions in the vacuum
complex, allocatable :: ac(:,:),bc(:,:)
real, allocatable :: dt(:),dte(:)
......@@ -175,10 +172,17 @@ c-----> construct a and b coefficients
av = -c_1 * cmplx( dte(l),zks*te(l) )
bv = c_1 * cmplx( dt(l),zks* t(l) )
c-----> loop over basis functions
do n = 1,nslibd
ac(l,n) = ac(l,n) + z(k+addnoco,n)*av
bc(l,n) = bc(l,n) + z(k+addnoco,n)*bv
enddo
IF(zMat%l_real) THEN
do n = 1,nslibd
ac(l,n) = ac(l,n) + zMat%z_r(k+addnoco,n)*av
bc(l,n) = bc(l,n) + zMat%z_r(k+addnoco,n)*bv
enddo
ELSE
do n = 1,nslibd
ac(l,n) = ac(l,n) + zMat%z_c(k+addnoco,n)*av
bc(l,n) = bc(l,n) + zMat%z_c(k+addnoco,n)*bv
enddo
END IF
enddo
do l = 1,nv2
......
wannier/wann_plotw90.F
View file @ 63fd069d
......@@ -14,9 +14,11 @@ c FF, September 2006
c last update: 27.10.2006 by FF
c******************************************************************
CONTAINS
SUBROUTINE wann_plotw90(bandswitch,band_min,band_max,num_bands,
> num_wann,l_dulo,l_noco,l_ss,lmaxd,
> ntypd,
SUBROUTINE wann_plotw90(
> mpi,stars,vacuum,atoms,sphhar,input,sym,cell,lapw,noco,oneD,
> eig_id,
> bandswitch,band_min,band_max,num_bands,
> num_wann,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,
> invsat,invsatnr,nkpt,taual,rmt,amat,bmat,bbmat,alph,
......@@ -29,26 +31,36 @@ c******************************************************************
use m_abcof
use m_wann_2dvacabcof
use m_dotir
use m_radfun
use m_radflo
use m_cdnread, only : cdn_read0, cdn_read
use m_od_types, only : od_inp, od_sym
use m_cdnread
use m_types
use m_loddop
use m_constants, only : pimach
use m_constants
use m_wann_real
use m_xsf_io
use m_cotra,only:cotra1
use m_wann_plot_vac
USE m_wann_plot_wannier
! USE m_wann_plot_wannier
IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_input),INTENT(IN) :: input
TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_lapw),INTENT(IN) :: lapw
TYPE(t_noco),INTENT(IN) :: noco
TYPE(t_oneD),INTENT(IN) :: oneD
integer,intent(in) :: bandswitch
integer,intent(in) :: band_min
integer,intent(in) :: band_max
integer, intent (in) :: num_wann
logical, intent (in) :: invs,invs2,film,slice,symor
integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne
integer, intent (in) :: lmaxd,ntypd,neigd,nkptd,kk,nnne,eig_id
integer, intent (in) :: natd,nop,nvd,jspd,nbasfcn,nq2,nop2
integer, intent (in) :: llod,nlod,ntype,nwdd,n3d,n2d
integer, intent (in) :: nmzxyd,nmzd,jmtd,nlhd,nq3,nvac
......@@ -91,11 +103,7 @@ cccccccccccccccccc local variables cccccccccccccccccccc
integer, allocatable :: kveclo(:),nv(:)
integer, allocatable :: k1(:,:),k2(:,:),k3(:,:)
real, allocatable :: we(:)
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
complex, allocatable :: z(:,:),zz(:,:)
#else
real, allocatable :: z(:,:),zz(:,:)
#endif
#include "cpp_double.h"
#ifdef CPP_MPI
include 'mpif.h'
......@@ -121,10 +129,7 @@ cccccccccccccccccc local variables cccccccccccccccccccc
!!! radial wavefunctions in the muffin-tins and more ...
real, allocatable :: flo(:,:,:,:)
real, allocatable :: ff(:,:,:,:),gg(:,:,:,:)
real, allocatable :: us(:,:),uds(:,:),ulos(:,:)
real, allocatable :: dus(:,:),duds(:,:),dulos(:,:)
real, allocatable :: ddn(:,:),uulon(:,:),dulon(:,:)
real, allocatable :: uloulopn(:,:,:)
real uuilon(nlod,ntypd),duilon(nlod,ntypd)
real ulouilopn(nlod,nlod,ntypd)
!!! energy parameters
......@@ -158,6 +163,7 @@ cccccccccccccccccc local variables cccccccccccccccccccc
logical,allocatable:: inc_band(:)
integer num_inc,counter,kptibz
logical l_bandsort
INTEGER n_start, n_end
REAL :: s
......@@ -193,8 +199,9 @@ c ..basis wavefunctions in the vacuum
CHARACTER(len=20):: name1,name2,name3
CHARACTER(len=10):: vandername
NAMELIST /plot/twodim,cartesian,vec1,vec2,vec3,grid,zero,filename
c external dotirp !module now
c real dotirp
TYPE(t_zmat) :: zMat, zzMat
TYPE(t_usdus) :: usdus
l_byindex=.false.
l_byenergy=.false.
......@@ -289,11 +296,9 @@ cccccccccccccccc initialize the potential cccccccccccc
open (8,file='pottot',form='unformatted',status='old')
rewind (8)
call loddop(
> jspd,n3d,odi%n2d,nmzxyd,nmzd,jmtd,nlhd,ntypd,
> jspins,nq3,odi%nq2,nvac,ntype,invs,invs2,film,
> nlh,jri,ntypsd,ntypsy,8,natd,neq,
< iop,dop,iter,vrf,vpw,vz,vzxy,name)
call loddop(stars,vacuum,atoms,sphhar,input,sym,
> 8,
< iter,vrf,vpw,vz,vzxy)
close (8)
......@@ -313,16 +318,16 @@ cccccccccccccccc end of the potential part ccccccccccc
allocate ( k1(nvd,jspd),k2(nvd,jspd),k3(nvd,jspd) )
allocate ( ff(ntypd,jmtd,2,0:lmaxd) )
allocate ( gg(ntypd,jmtd,2,0:lmaxd) )
allocate ( us(0:lmaxd,ntypd) )
allocate ( uds(0:lmaxd,ntypd) )
allocate ( dus(0:lmaxd,ntypd) )
allocate ( duds(0:lmaxd,ntypd) )
allocate ( ddn(0:lmaxd,ntypd) )
allocate ( ulos(nlod,ntypd) )
allocate ( dulos(nlod,ntypd) )
allocate ( uulon(nlod,ntypd) )
allocate ( dulon(nlod,ntypd) )
allocate ( uloulopn(nlod,nlod,ntypd) )
allocate ( usdus%us(0:lmaxd,ntypd,jspd) )
allocate ( usdus%uds(0:lmaxd,ntypd,jspd) )
allocate ( usdus%dus(0:lmaxd,ntypd,jspd) )
allocate ( usdus%duds(0:lmaxd,ntypd,jspd) )
allocate ( usdus%ddn(0:lmaxd,ntypd,jspd) )
allocate ( usdus%ulos(nlod,ntypd,jspd) )
allocate ( usdus%dulos(nlod,ntypd,jspd) )
allocate ( usdus%uulon(nlod,ntypd,jspd) )
allocate ( usdus%dulon(nlod,ntypd,jspd) )
allocate ( usdus%uloulopn(nlod,nlod,ntypd,jspd) )
c cycle by spins starts! NO NON-COLLINEAR WHATSOEVER!
......@@ -396,8 +401,8 @@ c**************************************************************
if(l_byenergy)then !determine number of bands
l_file=.false.
inquire(file=spin12(jspin)//'.eig',exist=l_file)
IF(.NOT.l_file) CALL juDFT_error("WF1(2).eig not found",calledby
+ ="wann_plotw90")
IF(.NOT.l_file) CALL juDFT_error("WF1(2).eig not found",
+ calledby ="wann_plotw90")
open(396,file=spin12(jspin)//'.eig',form='formatted',
& status='old')
k=0
......@@ -427,12 +432,8 @@ cccccccccccc read in the eigenvalues and vectors cccccc
l_p0 = .false.
if (irank.eq.0) l_p0 = .true.
call cdn_read0(
> lmaxd,ntypd,nlod,neigd,jspd,
> irank,isize,jspin,jsp_start,jsp_end,
> l_noco,nrec,66,
< ello,evac,epar,bkpt,wk,n_bands,nrec1,n_size)
call cdn_read0(eig_id,irank,isize,jspin,jspd,l_noco,
< ello,evac,epar,bkpt,wk,n_bands,n_size)
allocate ( flo(ntypd,jmtd,2,nlod) )
......@@ -440,22 +441,21 @@ cccccccccccc read in the eigenvalues and vectors cccccc
do 40 n = 1,ntype
do 30 l = 0,lmax(n)
c...compute the l-dependent, k-independent radial MT- basis functions
call radfun(
> l,epar(l,n,jspin),vr(1,n,jspin),jri(n),rmsh(1,n),
> dx(n),jmtd,
< ff(n,:,:,l),gg(n,:,:,l),us(l,n),
< dus(l,n),uds(l,n),duds(l,n),
< ddn(l,n),nodeu,noded,wronk)
> l,n,jspin,epar(l,n,jspin),vr(1,n,jspin),atoms,
< ff(n,:,:,l),gg(n,:,:,l),usdus,
< nodeu,noded,wronk)
30 continue
c...and the local orbital radial functions
c do ilo = 1, nlo(n)
call radflo(
> ntypd,nlod,jspd,jmtd,lmaxd,n,jspin,
> ello(1,1,jspin),vr(1,n,jspin),
> jri(n),rmsh(1,n),dx(n),ff(n,1:,1:,0:),
> gg(n,1:,1:,0:),llo,nlo,l_dulo(1,n),irank,ulo_der,
< ulos(1,1),dulos(1,1),uulon(1,1),dulon(1,1),
< uloulopn(1,1,1),uuilon,duilon,ulouilopn,flo(n,:,:,:))
> atoms,n,jspin,ello(:,:,jspin),vr(1,n,jspin),
> ff(n,1:,1:,0:),gg(n,1:,1:,0:),mpi,
< usdus,uuilon,duilon,ulouilopn,flo(n,:,:,:))
c enddo
c na = na + neq(n)
40 continue
......@@ -475,25 +475,33 @@ c na = na + neq(n)
if (mod(i_rec-1,isize).eq.irank) then
allocate ( z(nbasfcn,neigd),we(neigd),
& zz(nbasfcn,neigd),eigg(neigd) )
allocate ( we(neigd),eigg(neigd) )
n_start=1
n_end=neigd
call cdn_read(
> lmaxd,ntypd,nlod,neigd,nvd,jspd,
> irank,isize,kptibz,jspin,nbasfcn,nlotot,
> l_ss,l_noco,nrec,kptibz,66,neigd,
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,eigg,zz,cp_time)
< k1,k2,k3,bkpt,wk,nbands,eigg,zzMat)
nslibd = 0
c...we work only within the energy window
#if ( !defined(CPP_INVERSION) || defined(CPP_SOC) )
z(:,:) = cmplx(0.,0.)
#else
z(:,:) = 0.
#endif
zMat%l_real = zzMat%l_real
zMat%nbasfcn = zzMat%nbasfcn
zMat%nbands = zzMat%nbands
IF(zzMat%l_real) THEN
ALLOCATE (zMat%z_r(zMat%nbasfcn,zMat%nbands))
zMat%z_r = 0.0
ELSE
ALLOCATE (zMat%z_c(zMat%nbasfcn,zMat%nbands))
zMat%z_c = CMPLX(0.0,0.0)
END IF
eig(:) = 0.
print*,"bands used"
......@@ -505,9 +513,16 @@ c...we work only within the energy window
nslibd = nslibd + 1
eig(nslibd) = eigg(i)
we(nslibd) = we(i)
do j = 1,nv(jspin) + nlotot
z(j,nslibd) = zz(j,i)
enddo
IF (zzMat%l_real) THEN
do j = 1, nv(jspin) + nlotot
zMat%z_r(j,nslibd) = zzMat%z_r(j,i)
enddo
ELSE
do j = 1, nv(jspin) + nlotot
zMat%z_c(j,nslibd) = zzMat%z_c(j,i)
enddo
END IF
endif
enddo
c***********************************************************
......@@ -549,18 +564,9 @@ c******************************************************************
c...generation of the A,B,C coefficients in the spheres
c...for the lapws and local orbitals, summed by the basis functions
call abcof(
> lmaxd,ntypd,neigd,noccbd,natd,nop,nvd,jspd,
> lmd,nbasfcn,llod,nlod,nlotot,invtab,
> ntype,mrot,ngopr,taual,neq,lmax,rmt,omtil,
> bmat,bbmat,bkpt,k1,k2,k3,nv,nmat,noccbd,z,
> us(0,1),dus(0,1),uds(0,1),
> duds(0,1),ddn(0,1),invsat,invsatnr,
> ulos(1,1),uulon(1,1),dulon(1,1),
> dulos(1,1),llo,nlo,l_dulo,lapw_l,
> l_noco,l_ss,jspin,alph,beta,qss,kveclo,odi,ods,
< acof(1,0,1),bcof(1,0,1),
< ccof(-llod,1,1,1))
CALL abcof(input,atoms,noccbd,sym,cell,bkpt,lapw,
+ noccbd,usdus,noco,jspin,kveclo,oneD,
+ acof,bcof,ccof,zMat)
call abcrot(
> ntypd,natd,noccbd,lmaxd,lmd,llod,nlod,ntype,neq,
......@@ -580,7 +586,7 @@ c***********************************************************************
> nv(jspin),bkpt,z1,
> nvd,k1(:,jspin),k2(:,jspin),k3(:,jspin),evac(:,jspin),
> bbmat,delz,bmat,nbasfcn,
> neigd,z,
> neigd,zMat,
< ac,bc,u,ue)
endif !preparations for vacuum
c**************************************************************************
......@@ -626,14 +632,14 @@ c**************************************************************************
s = SQRT(dot_PRODUCT(pos(:,na)-pt,pos(:,na)-pt))
IF (s<rmsh(jri(nt),nt)) THEN
CALL wann_real(
> pt,nt,na,0,1,bkpt,
> pt,nt,na,0,1,bkpt,nbn,
> n3d,nmzxyd,n2d,ntypsd,lmaxd,jmtd,
> natd,ntypd,nmzd,nop,nop2,mrot,tau,invtab,
> nq3,nvac,invs,z1,delz,nmz,nmzxy,nq2,
> lmax,rmsh,jri,pos,ngopr,ntypsy,nvd,
> omtil,amat,bmat,odi,ods,nlod,llod,nlo,llo,
> ff,gg,flo,acof(nbn,:,:),bcof(nbn,:,:),
> ccof(:,nbn,:,:),z(:,nbn),
> ccof(:,nbn,:,:),zMat,
> nv(jspin),k1(:,jspin),k2(:,jspin),k3(:,jspin),
> lmd,nbasfcn,l_ss,qss,jspin,0,
< xdnout)
......@@ -656,7 +662,7 @@ c**************************************************************************
call wann_plot_vac(point,z1,nmzd,nv2d,n3d,nvac,
> nmz,delz,bmat,bbmat,evac(:,jspin),bkpt,vz,jspin,
> k1(:,jspin),k2(:,jspin),k3(:,jspin),nvd,
> nbasfcn,neigd,z(:,nbn),nv(jspin),omtil,nslibd,
> nbasfcn,neigd,nv(jspin),omtil,nslibd,
> ac(:,nbn,ivac),
& bc(:,nbn,ivac),
& u(:,:,jvac),ue(:,:,jvac),xdnout)
......@@ -684,14 +690,14 @@ c < xdnout)
IF (odi%d1) THEN
IF (SQRT((pt(1))**2 + (pt(2))**2)>=z1) THEN
CALL wann_real(
> pt,0,0,1,0,bkpt,
> pt,0,0,1,0,bkpt,nbn,
> n3d,nmzxyd,n2d,ntypsd,lmaxd,jmtd,
> natd,ntypd,nmzd,nop,nop2,mrot,tau,invtab,
> nq3,nvac,invs,z1,delz,nmz,nmzxy,nq2,
> lmax,rmsh,jri,pos,ngopr,ntypsy,nvd,
> omtil,amat,bmat,odi,ods,nlod,llod,nlo,llo,
> ff,gg,flo,acof(nbn,:,:),bcof(nbn,:,:),
> ccof(:,nbn,:,:),z(:,nbn),
> ccof(:,nbn,:,:),zMat,
> nv(jspin),k1(:,jspin),k2(:,jspin),k3(:,jspin),
> lmd,nbasfcn,l_ss,qss,jspin,0,
< xdnout)
......@@ -701,14 +707,14 @@ c < xdnout)
END IF
END IF
CALL wann_real(
> point,0,0,0,2,bkpt,
> point,0,0,0,2,bkpt,nbn,
> n3d,nmzxyd,n2d,ntypsd,lmaxd,jmtd,
> natd,ntypd,nmzd,nop,nop2,mrot,tau,invtab,
> nq3,nvac,invs,z1,delz,nmz,nmzxy,nq2,
> lmax,rmsh,jri,pos,ngopr,ntypsy,nvd,
> omtil,amat,bmat,odi,ods,nlod,llod,nlo,llo,
> ff,gg,flo,acof(nbn,:,:),bcof(nbn,:,:),
> ccof(:,nbn,:,:),z(:,nbn),
> ccof(:,nbn,:,:),zMat,
> nv(jspin),k1(:,jspin),k2(:,jspin),k3(:,jspin),
> lmd,nbasfcn,l_ss,qss,jspin,0,
< xdnout)
......@@ -725,7 +731,7 @@ c..end of the loop by the bands
ENDDO band
deallocate ( acof,bcof,ccof,z,we,zz,eigg )
deallocate ( acof,bcof,ccof,we,eigg )
write (*,*) 'nslibd=',nslibd
......@@ -738,9 +744,13 @@ c..end of the loop by the bands
enddo !loop over k-points
deallocate(flo)
if(l_bzsym)deallocate(mapkoper,irreduc)
call wann_plot_wannier(wannierfunc(1,1,1),grid(1),
& jspin,fullnkpts,num_bands)
if(l_bzsym) deallocate(mapkoper,irreduc)
WRITE(*,*) 'Call to wann_plot_wannier commented out.'
WRITE(*,*) 'The routine was nowhere to befound'
! call wann_plot_wannier(wannierfunc(1,1,1),grid(1),
! & jspin,fullnkpts,num_bands)
deallocate(wannierfunc)
nrec=nrec+nkpts
......@@ -748,11 +758,8 @@ c..end of the loop by the bands
110 continue ! end of cycle by spins
deallocate ( vr,vz,kveclo,nv,k1,k2,k3 )
deallocate ( ff,gg,us,dus,duds,uds,ddn)
deallocate ( ulos,dulos,uulon,dulon,uloulopn )
deallocate ( ff,gg )
END SUBROUTINE wann_plotw90
END MODULE m_wann_plotw90
wannier/wannier.F
View file @ 63fd069d
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