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Input documentation (sort of) for projwfc 

Added template for developers' guide - please read sec.1.1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@337 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2003-10-21 08:56:27 +00:00
parent 57d733a8b0
commit 16a32d5971
1 changed files with 39 additions and 32 deletions
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71
PP/projwfc.f90
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@ -9,13 +9,22 @@
program projwfc
!-----------------------------------------------------------------------
!
! projects wavefunctions onto orthogonalized atomic wavefunctions
! calculates Lowdin charges, spilling parameter
! projects wavefunctions onto orthogonalized atomic wavefunctions,
! calculates Lowdin charges, spilling parameter, projected DOS
! input: namelist "&inputpp", with variables
! prefix prefix of input files saved by program pwscf
! outdir temporary directory where files resides
! prefix prefix of input files saved by program pwscf
! outdir temporary directory where files resides
! io_choice 'standard' : write projections to standard output
! 'file' : write projected DOS, one file per atomic
! wavefunction (those that have been read
! from the pseudopotential file)
! 'both' : do both of the above things
! Emin projected DOS is plotted starting at E=Emin
! (eV, default: lowest eigenvalue)...
! Emax ...up to E=Emax (eV, default: highest eigenvalue)...
! DeltaE ...in steps of DeltaE (eV, default: 0.01)
! smoothing gaussian broadening (eV, default: DeltaE)
!
use pwcom
use parameters, only : DP
use io_files, only: nd_nmbr, prefix, tmp_dir
#ifdef __PARA
@ -63,11 +72,10 @@ program projwfc
CALL mp_bcast( Emin, ionode_id )
CALL mp_bcast( Emax, ionode_id )
#endif
if ( smoothing .lt. DeltaE ) smoothing= DeltaE
smoothing = MAX ( smoothing, DeltaE )
if (io_choice.ne.'standard' .and. io_choice.ne.'files' .and. &
io_choice.ne.'both') &
call errore ('projwave','io_choice definition is invalid',1)
!
! Now allocate space for pwscf variables, read and check them.
!
@ -129,12 +137,11 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
!
write (6, '(/5x,"Calling projwave .... ")')
if (io_choice.eq.'standard' ) &
write (6, '(5x,"Projections are written on standard output")')
write (6, '(5x,"Projections are written to standard output")')
if (io_choice.eq.'files' ) &
write (6, '(5x,"Projections are written on files")')
write (6, '(5x,"Projections are written to files")')
if (io_choice.eq.'both' ) &
write (6, '(5x,"Projections are written on both standard output and file")')
write (6, '(5x,"Projections are written to both standard output and file")')
!
allocate(swfcatom (npwx , natomwfc ) )
allocate(wfcatom (npwx, natomwfc) )
@ -157,7 +164,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
do na = 1, nat
nt = ityp (na)
do n = 1, nchi (nt)
if (oc (n, nt) .gt.0.d0.or..not.newpseudo (nt) ) then
if (oc (n, nt) > 0.d0 .OR..NOT.newpseudo (nt) ) then
l = lchi (n, nt)
lmax_wfc = max (lmax_wfc, l )
do m = 1, 2 * l + 1
@ -171,8 +178,8 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
enddo
enddo
if (lmax_wfc.gt.3) call errore ('projwave', 'l > 3 not yet implemented', 1)
if (nwfc.ne.natomwfc) call errore ('projwave', 'wrong # of atomic wfcs?', 1)
if (lmax_wfc > 3) call errore ('projwave', 'l > 3 not yet implemented', 1)
if (nwfc /= natomwfc) call errore ('projwave', 'wrong # of atomic wfcs?', 1)
!
! loop on k points
!
@ -212,7 +219,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
do k = 1, natomwfc
overlap (i, j) = overlap (i, j) + e (k) * work (j, k) * conjg (work (i, k) )
enddo
if (j.ne.i) overlap (j, i) = conjg (overlap (i, j))
if (j /= i) overlap (j, i) = conjg (overlap (i, j))
enddo
enddo
deallocate (work)
@ -256,19 +263,19 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
!
! nwfc1 is the first rotated atomic wfc corresponding to nwfc
!
if (l.eq.0) then
if (l == 0) then
work1(:) = proj0 (nwfc1 + 1,:)
else if (l.eq.1) then
else if (l == 1) then
work1(:) = 0.d0
do m1 = 1, 3
work1(:) = work1(:) + d1 (m1, m, isym) * proj0 (nwfc1 + m1,:)
enddo
else if (l.eq.2) then
else if (l == 2) then
work1(:) = 0.d0
do m1 = 1, 5
work1(:) = work1(:) + d2 (m1, m, isym) * proj0 (nwfc1 + m1,:)
enddo
else if (l.eq.3) then
else if (l == 3) then
work1(:) = 0.d0
do m1 = 1, 7
work1(:) = work1(:) + d3 (m1, m, isym) * proj0 (nwfc1 + m1,:)
@ -291,12 +298,12 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
call poolrecover (et, nbnd, nkstot, nks)
call poolrecover (proj, nbnd * natomwfc, nkstot, nks)
!
if (me.eq.1.and.mypool.eq.1) then
if (me == 1 .AND. mypool == 1) then
#endif
!
! write on the standard output file
!
if (io_choice.eq.'standard' .or.io_choice.eq.'both' ) then
if (io_choice.eq.'standard' .OR. io_choice.eq.'both' ) then
write(6,'(/"Projection on atomic states:"/)')
do nwfc = 1, natomwfc
write(6,'(5x,"state #",i3,": atom ",i3," (",a3,"), wfc ",i2, &
@ -323,7 +330,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
!
do nwfc = 1, natomwfc
e (nwfc) = - e(nwfc)
if ( abs (e(nwfc)).lt.0.001 ) go to 20
if ( abs (e(nwfc)) < 0.001 ) go to 20
end do
nwfc = natomwfc + 1
20 nwfc = nwfc -1
@ -386,7 +393,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
!
deallocate (charges)
if (io_choice.eq.'files' .or. io_choice.eq.'both') then
if (io_choice.eq.'files' .OR. io_choice.eq.'both') then
!
! find band extrema
!
@ -406,7 +413,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
current_spin = 1
ie_delta = 5 * smoothing / DeltaE+1
do ik = 1,nkstot
if ( nspin.eq.2 ) current_spin = isk ( ik )
if ( nspin == 2 ) current_spin = isk ( ik )
do ibnd = 1, nbnd
etev = et(ibnd,ik) * rytoev
ie_mid = nint( (etev-Emin)/DeltaE )
@ -434,13 +441,13 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
! 12345678901
c_tab = 11
if (nlmchi(nwfc)%na.lt.10) then
if (nlmchi(nwfc)%na < 10) then
write (filextension( c_tab : c_tab ),'(i1)') nlmchi(nwfc)%na
c_tab = c_tab + 1
else if (nlmchi(nwfc)%na.lt.100) then
else if (nlmchi(nwfc)%na < 100) then
write (filextension( c_tab : c_tab+1 ),'(i2)') nlmchi(nwfc)%na
c_tab = c_tab + 2
else if (nlmchi(nwfc)%na.lt.1000) then
else if (nlmchi(nwfc)%na < 1000) then
write (filextension( c_tab : c_tab+2 ),'(i3)') nlmchi(nwfc)%na
c_tab = c_tab + 3
else
@ -451,11 +458,11 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
write (filextension(c_tab:c_tab+4),'(a1,a)') &
'(',trim(atm(ityp(nlmchi(nwfc)%na)))
c_tab = c_tab + len_trim(atm(ityp(nlmchi(nwfc)%na))) + 1
if (nlmchi(nwfc)%n.ge.10) &
if (nlmchi(nwfc)%n >= 10) &
call errore('projwave',&
'file extension not supporting so many atmic wfc',&
'file extension not supporting so many atomic wfc',&
nwfc)
if (nlmchi(nwfc)%l.gt.3) &
if (nlmchi(nwfc)%l > 3) &
call errore('projwave',&
'file extension not supporting so many l', &
nwfc)
@ -466,7 +473,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
write (4,'("# E (eV) ",$)')
do m=1,2 * nlmchi(nwfc)%l + 1
if (nspin.eq.1) then
if (nspin == 1) then
write(4,'(" dos(E) ",$)')
else
write(4,'(" dosup(E) ",$)')
@ -486,7 +493,7 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
end do
open (4,file=trim(prefix)//".pdos_tot",form='formatted', &
status='unknown')
if (nspin.eq.1) then
if (nspin == 1) then
write (4,'("# E (eV) dos(E) pdos(E)")')
else
write (4,'("# E (eV) dosup(E) dosdw(E) pdosup(E) pdosdw(E)")')