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bug fix in phonon code. 

Array int3 (used in US case) was incorrectly dimensioned as int3(...,3,...)
instead of int3(...,max_irr_dim,...).
This generated incorrect results in an US phonon calculation when irreducible
reresentations with dimension larger than 3 (currently max_irr_dim is 4)
were found.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1554 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2005-01-11 09:15:56 +00:00
parent 860f6ffcb3
commit 0c3bb340b0
3 changed files with 3 additions and 3 deletions
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2
PH/allocate_phq.f90
View File

@ -64,7 +64,7 @@ subroutine allocate_phq
if (okvan) then
allocate (int1 ( nhm, nhm, 3, nat, nspin))
allocate (int2 ( nhm , nhm , 3 , nat , nat))
allocate (int3 ( nhm , nhm , 3 , nat , nspin))
allocate (int3 ( nhm , nhm , max_irr_dim , nat , nspin))
allocate (int4 ( nhm * (nhm + 1)/2, 3 , 3 , nat, nspin))
allocate (int5 ( nhm * (nhm + 1)/2 , 3 , 3 , nat , nat))
allocate (dpqq( nhm, nhm, 3, ntyp))

2
PH/newdq.f90
View File

@ -132,7 +132,7 @@ subroutine newdq (dvscf, npe)
enddo
#ifdef __PARA
call reduce (2 * nhm * nhm * 3 * nat * nspin, int3)
call reduce (2 * nhm * nhm * max_irr_dim * nat * nspin, int3)
#endif
if (.not.lgamma) deallocate (qg)
deallocate (qmod)

2
PH/phcom.f90
View File

@ -184,7 +184,7 @@ MODULE phus
COMPLEX (KIND=DP), ALLOCATABLE :: &
int1(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),&
int2(:,:,:,:,:), &! nhm, nhm, 3,nat, nat),&
int3(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),&
int3(:,:,:,:,:), &! nhm, nhm, max_irr_dim, nat, nspin),&
int4(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nspin),&
int5(:,:,:,:,:) ! nhm*(nhm+1)/2, 3, 3, nat, nat),&
COMPLEX (KIND=DP), ALLOCATABLE, TARGET :: &