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q=G recognized as q=0 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9510 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-10-10 16:04:26 +00:00
parent 1014a84ab2
commit 53bb2fb7d5
1 changed files with 9 additions and 2 deletions
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11
PHonon/PH/matdyn.f90
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@ -470,8 +470,15 @@ PROGRAM matdyn
CALL setupmat (q(1,n), dyn, nat, at, bg, tau, itau_blk, nsc, alat, &
dyn_blk, nat_blk, at_blk, bg_blk, tau_blk, omega_blk, &
epsil, zeu, frc, nr1,nr2,nr3, has_zstar, rws, nrws)
IF (q(1,n)==0.d0 .AND. q(2,n)==0.d0 .AND. q(3,n)==0.d0) THEN
!
! the following lines recognize as q=0 all q=G reciprocal latt. vectors
!
qhat(1) = q(1,n)*at(1,1)+q(2,n)*at(2,1)+q(3,n)*at(3,1)
qhat(2) = q(1,n)*at(1,2)+q(2,n)*at(2,2)+q(3,n)*at(3,2)
qhat(3) = q(1,n)*at(1,3)+q(2,n)*at(2,3)+q(3,n)*at(3,3)
IF ( ABS( qhat(1) - NINT (qhat(1) ) ) <= eps .AND. &
ABS( qhat(2) - NINT (qhat(2) ) ) <= eps .AND. &
ABS( qhat(3) - NINT (qhat(3) ) ) <= eps ) THEN
!
! q = 0 : we need the direction q => 0 for the non-analytic part
!