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edited the hamiltonian_write_rmn to correspond to hamiltonian_write_t… #168

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May 24, 2018
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edited the hamiltonian_write_rmn to correspond to hamiltonian_write_t… #168

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11142ec
edited the hamiltonian_write_rmn to correspond to hamiltonian_write_t…
stiegerc Feb 14, 2018
14dbe5b
edited CHANGE.log
stiegerc Feb 20, 2018
50c7409
Merge branch 'develop' into develop
jryates May 24, 2018
c4dae77
Merge branch 'develop' into develop
jryates May 24, 2018
4fc45c5
Merge branch 'develop' into develop
May 24, 2018
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3 changes: 3 additions & 0 deletions CHANGE.log
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,9 @@

The Maximally-Localised Generalised Wannier Functions Code

* adapted the subroutine hamiltonian_write_rmn in file hamiltonian.f90
to produce the same results as in hamiltonian_write_tb.

* bug fix in kslice.F90 & example17 (change to floor division in the python
scripts for plotting Fermi lines), minor bug fix in example18 & tutorial

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1 change: 1 addition & 0 deletions doc/user_guide/files.tex
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Expand Up @@ -555,6 +555,7 @@ \section{{\tt seedname\_r.dat}}
Written if $\verb#write_rmn#=\verb#true#$. The matrix elements
$\langle m\mathbf{0}|\mathbf{r}|n\mathbf{R}\rangle$ (where $n\mathbf{R}$ refers to MLWF $n$ in unit cell $\mathbf{R}$). The first line gives the date and time at which the file was created.
The second line states the number of Wannier functions {\tt num\_wann}.
The third line states the number of $\mathbf{R}$ vectors {\tt nrpts}.
Similar to the case of the Hamiltonian matrix above, the
remaining {\tt num\_wann}$^2 \times$ {\tt nrpts} lines
each contain, respectively, the components of the vector $\mathbf{R}$
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34 changes: 21 additions & 13 deletions src/hamiltonian.F90
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Expand Up @@ -620,7 +620,6 @@ subroutine hamiltonian_write_rmn()

complex(kind=dp) :: fac
real(kind=dp) :: rdotk
real(kind=dp) :: delta
integer :: loop_rpt, m, n, nkp, ind, nn, file_unit
complex(kind=dp) :: position(3)
character (len=33) :: header
Expand All @@ -633,29 +632,40 @@ subroutine hamiltonian_write_rmn()
header='written on '//cdate//' at '//ctime
write(file_unit,*) header ! Date and time
write(file_unit,*) num_wann
write(file_unit,*) nrpts

do loop_rpt=1,nrpts
do m=1,num_wann
do n=1,num_wann
delta=0._dp
if (m.eq.n) delta=1._dp
position(:)=0._dp
do nkp=1,num_kpts
rdotk=twopi*dot_product(kpt_latt(:,nkp),real(irvec(:,loop_rpt),dp))
fac=exp(-cmplx_i*rdotk)/real(num_kpts,dp)
do ind = 1, 3
do nn = 1, nntot
! Eq. C16 of Marzari and Vanderbilt PRB 56, 12847 (1997) !
position(ind) = position(ind) + &
wb(nn) * bk(ind,nn,nkp) * (m_matrix(n,m,nn,nkp) - delta) * fac
if(m.eq.n) then
! For loop_rpt==rpt_origin, this reduces to
! Eq.(32) of Marzari and Vanderbilt PRB 56,
! 12847 (1997). Otherwise, is is Eq.(44)
! Wang, Yates, Souza and Vanderbilt PRB 74,
! 195118 (2006), modified according to
! Eqs.(27,29) of Marzari and Vanderbilt
position(ind)=position(ind) - &
wb(nn)*bk(ind,nn,nkp)*aimag(log(m_matrix(n,m,nn,nkp)))*fac
else
! Eq.(44) Wang, Yates, Souza and Vanderbilt PRB 74, 195118 (2006)
position(ind)=position(ind) + &
cmplx_i*wb(nn)*bk(ind,nn,nkp)*m_matrix(n,m,nn,nkp)*fac
endif
end do
end do
end do
write( file_unit ,'(5I5,6F12.6)') irvec(:,loop_rpt),n,m,cmplx_i*position(:)
end do
write( file_unit ,'(5I5,6F12.6)') irvec(:,loop_rpt),n,m,position(:)
end do
end do
end do



close(file_unit)

return
Expand Down Expand Up @@ -686,7 +696,7 @@ subroutine hamiltonian_write_tb()
character (len=33) :: header
character (len=9) :: cdate,ctime
complex(kind=dp) :: fac,pos_r(3)
real(kind=dp) :: rdotk,delta
real(kind=dp) :: rdotk

if (tb_written) return

Expand Down Expand Up @@ -728,8 +738,6 @@ subroutine hamiltonian_write_tb()
write(file_unit,'(/,3I5)') irvec(:,irpt)
do i=1,num_wann
do j=1,num_wann
delta=0._dp
if (i==j) delta=1._dp
pos_r(:)=0._dp
do ik=1,num_kpts
rdotk=twopi*dot_product(kpt_latt(:,ik),real(irvec(:,irpt),dp))
Expand All @@ -748,7 +756,7 @@ subroutine hamiltonian_write_tb()
else
! Eq.(44) Wang, Yates, Souza and Vanderbilt PRB 74, 195118 (2006)
pos_r(idir)=pos_r(idir)+&
cmplx_i*wb(nn)*bk(idir,nn,ik)*(m_matrix(j,i,nn,ik)-delta)*fac
cmplx_i*wb(nn)*bk(idir,nn,ik)*m_matrix(j,i,nn,ik)*fac
endif
end do
end do
Expand Down