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Bug fix: a problem with mixing + PAW + dipole field. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6366 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2010-02-08 10:18:27 +00:00
parent bd724f6ee1
commit 5851e95cc8
1 changed files with 4 additions and 2 deletions
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6
PW/scf_mod.f90
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@ -78,6 +78,7 @@ MODULE scf
INTEGER, PRIVATE :: record_length, &
rlen_rho=0, rlen_kin=0, rlen_ldaU=0, rlen_bec=0,&
rlen_dip=0, &
start_rho=0, start_kin=0, start_ldaU=0, start_bec=0, &
start_dipole=0
REAL(DP), PRIVATE, ALLOCATABLE:: io_buffer(:)
@ -343,14 +344,15 @@ CONTAINS
if (dft_is_meta() ) rlen_kin = 2 * ngms * nspin
if (lda_plus_u) rlen_ldaU = (2*Hubbard_lmax+1)**2 *nspin*nat
if (okpaw) rlen_bec = (nhm*(nhm+1)/2) * nat * nspin
if (dipfield) rlen_dip = 1
! define total record length
record_length = rlen_rho + rlen_kin + rlen_ldaU + rlen_bec + 1
record_length = rlen_rho + rlen_kin + rlen_ldaU + rlen_bec + rlen_dip
! and the starting point of different chunks
start_rho = 1
start_kin = start_rho + rlen_rho
start_ldaU = start_kin + rlen_kin
start_bec = start_ldaU + rlen_ldaU
start_dipole = start_bec + 1
start_dipole = start_bec + rlen_bec
! open file and allocate io_buffer
call diropn ( iunit, extension, record_length, exst)
allocate (io_buffer(record_length+1))