Commit 2700949b authored by Matthias Redies's avatar Matthias Redies
Browse files

40 files left

parent 5e935625
......@@ -3,6 +3,7 @@ c routine to write the c
c composite overlaps c
c************************c
module m_wann_gwf_write_mmnk
use m_juDFT
contains
subroutine wann_gwf_write_mmnk(mmnk_filename,
> nkpts,nntot,
......@@ -18,6 +19,8 @@ c************************c
integer :: ikpt,i,j
integer :: ikpt_b
call timestart("wann_gwf_write_mmnk")
if(.not.l_unformat)then
open (305,file=trim(mmnk_filename)//'.mmn')
......@@ -54,6 +57,7 @@ c************************c
endif !l_unformat
call timestop("wann_gwf_write_mmnk")
end subroutine wann_gwf_write_mmnk
end module m_wann_gwf_write_mmnk
......@@ -57,6 +57,7 @@ c****************************************
integer :: absoper,jj,jsp_start,jsp_end
integer :: testmat(3,3),nbasf
call timestart("wann_kptsrotate")
tpi=2.0*pimach()
absoper=abs(oper)
......@@ -181,9 +182,7 @@ c$$$ enddo
+ lapw%bkpt(3)*shiftnonsymm(3) )
nsfactor = cmplx(cos(arg),sin(arg))
call timestop("wann_kptsrotate")
end subroutine wann_kptsrotate
end module m_wann_kptsrotate
MODULE m_wann_maxbnd
use m_juDFT
c****************************************************************
c determine maximum of number of bands
......@@ -44,6 +45,8 @@ c****************************************************************
TYPE(t_mat) :: zMat
call timestart("wann_maxbnd")
zMat%l_real = l_real
zMat%matsize1 = nbasfcn
zMat%matsize2 = neigd
......@@ -81,5 +84,6 @@ c****************************************************************
enddo !ikpt
call timestop("wann_maxbnd")
end subroutine wann_maxbnd
END MODULE m_wann_maxbnd
......@@ -83,6 +83,8 @@ c ..local scalars..
c ..intrinsic functions..
intrinsic aimag,cmplx,conjg,real,sqrt
call timestart("wann_mmk0_od_vac")
allocate ( udz(nv2d,-vM:vM),uz(nv2d,-vM:vM),
+ dudz(nv2d,-vM:vM),
+ duz(nv2d,-vM:vM),u(nmzd,nv2d,-vM:vM),
......@@ -194,6 +196,7 @@ c now actually computing the Mmn matrix
enddo
deallocate ( udz,uz,dudz,duz,u,ud,ddnv,bess,dbss,acof,bcof )
call timestop("wann_mmk0_od_vac")
END SUBROUTINE wann_mmk0_od_vac
END MODULE m_wann_mmk0_od_vac
......@@ -69,6 +69,8 @@ c ..local scalars..
complex av,bv,ic,c_1
integer, allocatable :: kvac1(:),kvac2(:),map2(:)
call timestart("wann_mmk0_vac")
allocate ( ac(nv2d,neigd),bc(nv2d,neigd),dt(nv2d),
+ dte(nv2d),t(nv2d),te(nv2d),tei(nv2d),
+ u(nmzd,nv2d),ue(nmzd,nv2d),
......@@ -200,5 +202,6 @@ c... cycle by the vacua finishes
deallocate ( ac,bc,dt,dte,t,te,tei,u,ue,
+ v,kvac1,kvac2,map2 )
call timestop("wann_mmk0_vac")
end subroutine wann_mmk0_vac
end module m_wann_mmk0_vac
......@@ -5,6 +5,7 @@
!--------------------------------------------------------------------------------
module m_wann_mmkb_int
use m_juDFT
contains
subroutine wann_mmkb_int(
> interchi,addnoco,addnoco2,nvd,k1d,k2d,k3d,
......@@ -42,6 +43,8 @@
integer i,j1,j2,j3,i1,i2,i3,j,in,m,n
real phase
call timestart("wann_mmkb_int")
IF(zMat%l_real) THEN
allocate(mmnk_tmp(nslibd,nslibd_b))
allocate(phasusbmat_r(nv,nslibd_b))
......@@ -103,5 +106,6 @@ c & zMat%data_c,nbasfcn,phasusbmat_c,nv,
deallocate(phasusbmat_c,stepf_c)
END IF
call timestop("wann_mmkb_int")
end subroutine
end module m_wann_mmkb_int
......@@ -42,6 +42,8 @@
integer i,j1,j2,j3,i1,i2,i3,j,in,m,n
real phase
call timestart("wann_mmkb_int2")
allocate(stepf(nv_b,nv))
allocate(phasusbmat(nv,nslibd_b))
#if (!defined(CPP_INVERSION)||defined(CPP_SOC))
......@@ -100,5 +102,6 @@ c & z,nbasfcn,phasusbmat,nv,real(0.0),
#else
deallocate(mmnk_tmp)
#endif
call timestop("wann_mmkb_int2")
end subroutine
end module m_wann_mmkb_int2
......@@ -5,6 +5,7 @@
!--------------------------------------------------------------------------------
MODULE m_wann_mmkb_od_vac
use m_juDFT
c**************************************************************
c Determines the overlap matrix Mmn(k,k+b) in the vacuum
c for the wannier functions.
......@@ -98,6 +99,8 @@ c ..local scalars..
real, allocatable :: bess(:),dbss(:)
real, allocatable :: gbess(:,:),besss(:)
REAL qssbti(3,2)
call timestart("wann_mmkb_od_vac")
addnoco=0
addnoco2=0
......@@ -357,5 +360,6 @@ c gbess(i) = 1.
deallocate ( udz_b,uz_b,dudz_b,duz_b,u_b,ud_b,ddnv_b,gbess,besss )
deallocate ( acof_b,bcof_b )
call timestop("wann_mmkb_od_vac")
END SUBROUTINE wann_mmkb_od_vac
END MODULE m_wann_mmkb_od_vac
MODULE m_wann_mmkb_od_vac2
use m_juDFT
c**************************************************************
c Determines the overlap matrix Mmn(k,k+b) in the vacuum
c for the wannier functions.
......@@ -94,6 +95,7 @@ c ..local scalars..
c ..intrinsic functions..
intrinsic aimag,cmplx,conjg,real,sqrt
call timestart("wann_mmkb_od_vac2")
addnoco=0
addnoco2=0
if(l_noco.and.(jspin.eq.2))then
......@@ -327,5 +329,6 @@ c gbess(i) = 1.
deallocate ( udz_b,uz_b,dudz_b,duz_b,u_b,ud_b,ddnv_b,gbess,besss )
deallocate ( acof_b,bcof_b )
call timestop("wann_mmkb_od_vac2")
END SUBROUTINE wann_mmkb_od_vac2
END MODULE m_wann_mmkb_od_vac2
......@@ -208,6 +208,7 @@ cccccccccccccccccc local variables cccccccccccccccccccc
TYPE(t_mat) :: zzMat, zMat
TYPE(t_usdus) :: usdus
call timestart("wannier_to_lapw")
c specify number of unit-cells that are calculated
cell1=3
cell2=3
......@@ -713,5 +714,6 @@ c****************************************************************
call MPI_BARRIER(mpi_communicatior,mpiierr(2))
#endif
call timestop("wannier_to_lapw")
end subroutine wannier_to_lapw
end module m_wannier_to_lapw
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment