scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Write_eigenvectors would modify the content of variable "z": if you ask matdyn to print both eigenvectors and modes, eigenvectors would actually be printed in both files. 

(courtesy of Paolo Zoccante)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9731 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2012-12-21 10:56:14 +00:00
parent d5b27b0c44
commit f29ecc9b95
1 changed files with 3 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
PHonon/PH/write_eigenvectors.f90
View File

@ -16,6 +16,7 @@ subroutine write_eigenvectors (nat,ntyp,amass,ityp,q,w2,z,iout)
! local
integer nat3, na, nta, ipol, i, j
real(DP):: freq(3*nat)
complex(DP) z_(3*nat,3*nat)
!
nat3=3*nat
!
@ -29,7 +30,7 @@ subroutine write_eigenvectors (nat,ntyp,amass,ityp,q,w2,z,iout)
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))
z_((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)* sqrt(amu_ry*amass(nta))
end do
end do
end do
@ -40,7 +41,7 @@ subroutine write_eigenvectors (nat,ntyp,amass,ityp,q,w2,z,iout)
if (w2(i) < 0.0) freq(i) = -freq(i)
write (iout,9010) i, freq(i)*ry_to_thz, freq(i)*ry_to_cmm1
do na = 1,nat
write (iout,9020) (z((na-1)*3+ipol,i),ipol=1,3)
write (iout,9020) (z_((na-1)*3+ipol,i),ipol=1,3)
end do
!
end do