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bug fixed in phonon calculation with nosym=.true. 

minus_q and related variables where not set properly: minus_q was always
set .false. while instead it may be .true. for some value of q (gamma
for instance).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@503 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2004-01-22 12:34:43 +00:00
parent 0b32850e1f
commit cfe2536ac0
2 changed files with 21 additions and 21 deletions
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16
PH/set_irr_nosym.f90
View File

@ -52,18 +52,13 @@ subroutine set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, &
! output: the matrice sending q -> -q+G
logical :: minus_q
! output: if true one symmetry send q -
! output: if true one symmetry send q -> -q+G
integer :: imode
! counter on modes
!
! set the information on the symmetry group
!
nsymq = 1
minus_q = .false.
gi (1, 1) = 0.d0
gi (2, 1) = 0.d0
gi (3, 1) = 0.d0
irgq (1) = 1
call smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq)
!
! set the modes
!
@ -80,11 +75,16 @@ subroutine set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, &
! in the basis of the displacements
!
call setv (2 * max_irr_dim * max_irr_dim * 48 * 3 * nat, 0.d0, t, 1)
call setv (2 * max_irr_dim * max_irr_dim * 3 * nat, 0.d0, tmq, 1)
do imode = 1, 3 * nat
t (1, 1, 1, imode) = (1.d0, 0.d0)
enddo
tmq = (0.d0,0.d0)
if (minus_q) then
tmq (1, 1, :) = (1.d0, 0.d0)
end if
return
end subroutine set_irr_nosym

26
PH/syme.f90
View File

@ -18,7 +18,6 @@ subroutine syme (dvsym)
!
#include "machine.h"
use pwcom
use parameters, only : DP
use phcom
@ -26,7 +25,7 @@ subroutine syme (dvsym)
complex(kind=DP) :: dvsym (nrx1, nrx2, nrx3, nspin, 3)
complex(kind=DP), allocatable :: aux (:,:,:,:)
! the potential to symme
! the potential to symmetrize
! auxiliary quantity
integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol
@ -36,14 +35,17 @@ subroutine syme (dvsym)
! counter on symmetries
! counter on polarizations
do is = 1, nspin
do ipol = 1, 3
dvsym(:,:,:,is,ipol) = CMPLX(REAL(dvsym(:,:,:,is,ipol)),0.d0)
end do
end do
if (nsym.eq.1) return
allocate (aux(nrx1 , nrx2 , nrx3 , 3))
do is = 1, nspin
do ipol = 1, 3
call ZCOPY (nrx1 * nrx2 * nrx3, dvsym (1, 1, 1, is, ipol), &
1, aux (1, 1, 1, ipol), 1)
call setv (2 * nrx1 * nrx2 * nrx3, 0.d0, dvsym (1, 1, 1, is, ipol) &
, 1)
call ZCOPY (nrx1*nrx2*nrx3, dvsym(1,1,1,is,ipol), 1, aux(1,1,1,ipol), 1)
call setv (2*nrx1*nrx2*nrx3, 0.d0, dvsym(1,1,1,is,ipol), 1)
enddo
!
! symmmetrize
@ -52,15 +54,15 @@ subroutine syme (dvsym)
do j = 1, nr2
do i = 1, nr1
do irot = 1, nsym
call ruotaijk (s (1, 1, irot), ftau (1, irot), i, j, k, nr1, nr2, &
nr3, ri, rj, rk)
call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, &
nr1, nr2, nr3, ri, rj, rk)
!
! ruotaijk find the rotated of i,j,k with the inverse of S
!
do ipol = 1, 3
do jpol = 1, 3
dvsym (i, j, k, is, ipol) = dvsym (i, j, k, is, ipol) + s (ipol, &
jpol, irot) * aux (ri, rj, rk, jpol)
dvsym(i,j,k,is,ipol) = dvsym(i,j,k,is,ipol) + &
s(ipol,jpol,irot) * aux(ri,rj,rk,jpol)
enddo
enddo
enddo
@ -68,10 +70,8 @@ subroutine syme (dvsym)
enddo
enddo
do ipol = 1, 3
call DSCAL (2 * nrx1 * nrx2 * nrx3, 1.d0 / float (nsym), dvsym (1, &
1, 1, is, ipol), 1)
call DSCAL (2*nrx1*nrx2*nrx3, 1.d0/float(nsym), dvsym(1,1,1,is,ipol), 1)
enddo
enddo
deallocate (aux)
return