This routine writes out the phonon eigenvectors

(eigenvectors of the dynamical matrix).
Dyndiag gives the phonon displacements 
(eigenvectors divided by the masses).
This routine remultiply by the masses
and write out eigenvectors.

To be used in matdyn.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9164 c92efa57-630b-4861-b058-cf58834340f0

PHonon/PH/write_eigenvectors.f90

@@ -0,0 +1,69 @@
+!
+!-----------------------------------------------------------------------
+subroutine write_eigenvectors (nat,ntyp,amass,ityp,q,w2,z,iout)
+  !-----------------------------------------------------------------------
+  !
+  !   write modes on output file in a readable way
+  !
+  use kinds, only: dp
+  use constants, only: amu_ry
+  implicit none
+  ! input
+  integer nat, iout,ntyp
+  integer ityp(nat)
+  real(DP) q(3), w2(3*nat),amass(ntyp)
+  complex(DP) z(3*nat,3*nat)
+  ! local
+  integer nat3, na, nta, ipol, i, j
+  real(DP):: freq(3*nat)
+  real(DP):: rydthz,rydcm1,cm1thz,znorm
+  !
+  nat3=3*nat
+  !
+  !  conversion factors RYD=>THZ, RYD=>1/CM e 1/CM=>THZ
+  !
+  rydthz = 13.6058*241.796
+  rydcm1 = 13.6058*8065.5
+  cm1thz = 241.796/8065.5
+  !
+  !  write frequencies and normalised displacements
+  !
+  write(iout,'(5x,''diagonalizing the dynamical matrix ...''/)')
+  write(iout,'(1x,''q = '',3f12.4)') q
+  write(iout,'(1x,74(''*''))')
+
+ do i = 1,nat3
+    do na = 1,nat
+       nta = ityp(na)
+       do ipol = 1,3
+          z((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)* sqrt(amu_ry*amass(nta))
+       end do
+    end do
+ end do
+
+  do i = 1,nat3
+     !
+     freq(i)= sqrt(abs(w2(i)))*rydcm1
+     if (w2(i).lt.0.0) freq(i) = -freq(i)
+     write (iout,9010) i, freq(i)*cm1thz, freq(i)
+     do na = 1,nat
+        write (iout,9020) (z((na-1)*3+ipol,i),ipol=1,3)
+     end do
+     !
+  end do
+  write(iout,'(1x,74(''*''))')
+  !
+  !      if (flvec.ne.' ') then
+  !         open (unit=iout,file=flvec,status='unknown',form='unformatted')
+  !         write(iout) nat, nat3, (ityp(i),i=1,nat), (q(i),i=1,3)
+  !         write(iout) (freq(i),i=1,nat3), ((z(i,j),i=1,nat3),j=1,nat3)
+  !         close(iout)
+  !      end if
+  !
+  return
+  !
+9010 format(5x,'omega(',i2,') =',f15.6,' [THz] =',f15.6,' [cm-1]')
+9020 format (1x,'(',3 (f10.6,1x,f10.6,3x),')')
+  !
+end subroutine write_eigenvectors
+!