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More fixes from Arash Mostofi befopre version 2.1 of wannier90 is released 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13220 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2017-01-05 08:40:56 +00:00
parent 26520095c4
commit 75ce274dd7
1 changed files with 6 additions and 20 deletions
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26
PP/src/pw2wannier90.f90
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@ -1151,7 +1151,7 @@ SUBROUTINE pw2wan_set_symm (sr, tvec)
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s_in(:,:,isym), ftau_in(:,isym), i,j,k, nr1,nr2,nr3, ri,rj,rk)
CALL ruotaijk (s_in(:,:,isym), (/0,0,0/), i,j,k, nr1,nr2,nr3, ri,rj,rk)
!
ir = i + ( j-1)*nr1x + ( k-1)*nr1x*nr2x
rir(ir,isym) = ri + (rj-1)*nr1x + (rk-1)*nr1x*nr2x
@ -1246,7 +1246,7 @@ SUBROUTINE compute_dmn
real(DP), ALLOCATABLE :: rbecp2(:,:),sr(:,:,:)
COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:), phs(:,:)
real(DP), ALLOCATABLE :: qg(:), workg(:)
real(DP), ALLOCATABLE :: ylm(:,:), dxk(:,:), tvec(:,:), dylm(:,:), wws(:,:,:), vps2t(:,:,:), vaxis(:,:,:), ww(:,:)
real(DP), ALLOCATABLE :: ylm(:,:), dxk(:,:), tvec(:,:), dylm(:,:), wws(:,:,:), vps2t(:,:,:), vaxis(:,:,:)
INTEGER, ALLOCATABLE :: iks2k(:,:),iks2g(:,:),ik2ir(:),ir2ik(:)
INTEGER, ALLOCATABLE :: iw2ip(:),ip2iw(:),ips2p(:,:),invs(:)
logical, ALLOCATABLE :: lfound(:)
@ -1502,39 +1502,25 @@ SUBROUTINE compute_dmn
!do ip=1,5
! write(stdout,"(5f25.15)") (sum(dylm(:,ip)*dylm(:,jp)*dwgt)*2d0*tpi,jp=1,5)
!end do !Checking spherical integral.
allocate(wws(n_wannier,n_wannier,nsym),ww(n_wannier,n_wannier))
allocate(wws(n_wannier,n_wannier,nsym))
wws=0d0
ww=0d0
do iw=1,n_wannier
call set_u_matrix (xaxis(:,iw),zaxis(:,iw),vaxis(:,:,iw))
end do
do iw=1,n_wannier
ip=iw2ip(iw)
CALL ylm_wannier(dylm(1,1),l_w(iw),mr_w(iw),dvec,32)
do jw=1,n_wannier
if(iw2ip(jw).ne.ip) cycle
do ir=1,32
dvec2(:,ir)=matmul(dvec(:,ir),vaxis(:,:,jw))
end do
CALL ylm_wannier(dylm(1,2),l_w(jw),mr_w(jw),dvec2,32)
ww(jw,iw)=sum(dylm(:,1)*dylm(:,2)*dwgt)*2d0*tpi !
end do
end do
do isym=1,nsym
do iw=1,n_wannier
ip=iw2ip(iw)
jp=ips2p(ip,isym)
CALL ylm_wannier(dylm(1,1),l_w(iw),mr_w(iw),dvec,32)
CALL ylm_wannier(dylm(1,1),l_w(iw),mr_w(iw),matmul(vaxis(:,:,iw),dvec),32)
do jw=1,n_wannier
if(iw2ip(jw).ne.jp) cycle
do ir=1,32
dvec2(:,ir)=matmul(sr(:,:,isym),dvec(:,ir))
end do
CALL ylm_wannier(dylm(1,2),l_w(jw),mr_w(jw),dvec2,32)
CALL ylm_wannier(dylm(1,2),l_w(jw),mr_w(jw),matmul(vaxis(:,:,jw),dvec2),32)
wws(jw,iw,isym)=sum(dylm(:,1)*dylm(:,2)*dwgt)*2d0*tpi !<Rotated Y(jw)|Not rotated Y(iw)> for sym.op.(isym).
end do
end do
wws(:,:,isym)=matmul(matmul(transpose(ww),wws(:,:,isym)),ww)
end do
deallocate(dylm,vaxis)
do isym=1,nsym
@ -1701,7 +1687,7 @@ SUBROUTINE compute_dmn
npwq = ngk(ikp)
do n=1,nbnd
do ip=1,npwq !applying translation vector t.
evcq(ip,n)=evcq(ip,n)*exp(dcmplx(0d0,+sum((xk(:,ik))*tvec(:,isym))*tpi))
evcq(ip,n)=evcq(ip,n)*exp(dcmplx(0d0,+sum((matmul(g(:,igk_k(ip,ikp)),sr(:,:,isym))+xk(:,ik))*tvec(:,isym))*tpi))
end do
end do
! compute the phase