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In the lsda case write the up and down all-electron wavefunctions in two 

separate files.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4149 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2007-08-18 06:34:03 +00:00
parent 8bc0a2ba11
commit 6850e6091d
1 changed files with 44 additions and 13 deletions
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57
atomic/write_results.f90
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@ -17,13 +17,18 @@ subroutine write_results
grid, enzero, etot, ekin, encl, ehrt, evxt, ecxc, &
nwf, nn,ll,jj,el,isw,oc,enl, file_wavefunctions, &
dhrsic, dxcsic, eps0,iter, psi
use funct, only : get_iexch, get_dft_name
implicit none
integer :: is, i, j, n, m, im(40), l, ios
integer :: is, i, j, n, m, im(40), l, ios, counter
integer, parameter :: max_out_wfc=7
real(DP):: work(ndmx), dum, int_0_inf_dr, ravg, r2avg, sij, ene, mm
real(DP) :: psiaux(ndmx,max_out_wfc)
logical :: ok, oep
character (len=20) :: dft_name
character (len=2) :: elaux(max_out_wfc)
character (len=256) :: nomefile
!
!
dft_name = get_dft_name()
@ -188,18 +193,44 @@ subroutine write_results
1401 format(5x,'s(',a2,'/',a2,') =',f10.6)
if (file_wavefunctions.ne.' ') then
if (ionode) &
open(unit=15,file=file_wavefunctions,status='unknown', &
err=1110, iostat=ios,form='formatted')
1110 call mp_bcast(ios,ionode_id)
call errore('write_result','opening file_wavefunctions',abs(ios))
if (ionode) then
write(15,'("# r",7(8x,a2))') (el(i),i=nwf,max(1,nwf-6),-1)
do n=1,grid%mesh
write(15,'(8f10.6)') grid%r(n),(psi(n,1,i),i=nwf,max(1,nwf-6),-1)
enddo
close(15)
endif
nomefile=TRIM(file_wavefunctions)
do is=1,nspin
if (ionode) then
if (nspin==2.and.is==1) then
nomefile=TRIM(file_wavefunctions)//'up'
elseif (nspin==2.and.is==2) then
nomefile=TRIM(file_wavefunctions)//'dw'
endif
open(unit=15,file=nomefile,status='unknown', &
err=1110, iostat=ios,form='formatted')
endif
1110 call mp_bcast(ios,ionode_id)
call errore('write_result','opening file_wavefunctions',abs(ios))
if (ionode) then
if (nspin==1) then
write(15,'("# r",7(8x,a2))') (el(i),i=nwf,max(1,nwf-6),-1)
do n=1,grid%mesh
write(15,'(8f10.6)')grid%r(n), &
(psi(n,1,i),i=nwf,max(1,nwf-6),-1)
enddo
else
counter=1
do i=nwf,1,-1
if (isw(i)==is) then
elaux(counter)=el(i)
psiaux(:,counter)=psi(:,1,i)
counter=counter+1
if (counter>max_out_wfc) exit
endif
enddo
write(15,'("# r",7(8x,a2))') (elaux(i),i=1,counter-1)
do n=1,grid%mesh
write(15,'(8f10.6)') grid%r(n), (psiaux(n,i),i=1,counter-1)
enddo
endif
close(15)
endif
enddo
endif
write(stdout,'(/,5x,24(''-''), '' End of All-electron run '',24(''-''),/)')