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alfa_core was not initialized 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2503 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2005-11-22 13:33:41 +00:00
parent 387957b7ab
commit 8be866773c
1 changed files with 6 additions and 8 deletions
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14
atomic/write_cpmd.f90
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@ -31,7 +31,6 @@ subroutine which_cpmd_dft &
mgcc=3
end if
return
end subroutine which_cpmd_dft
!
@ -44,20 +43,19 @@ subroutine write_cpmd &
!
use kinds, only : DP
implicit none
integer :: ndm, mesh, nwfps, lmin,lmax,lloc,nlc,nnl,nwfs,lls(nwfs)
integer :: iunps, ndm, mesh, nwfps, lmin,lmax,lloc,nlc,nnl,nwfs,lls(nwfs)
real(DP) :: zed, zval, xmin,dx, cc(2),alpc(2),alc(6,0:3), &
alps(3,0:3), phis(ndm,nwfs), ocs(nwfs), rcuts(nwfs), &
r(ndm), r2(ndm), vnl(ndm,0:3), rhoc(ndm), erf, etots
integer ios, mdum, i, l, k, n, ir, iunps, nb, ldum
real(DP) :: zdum, fourpi, vnloc,a_core, b_core, &
alfa_core, dum, xdum, dxdum, rdum, vpsloc(ndm), e2
character(len=*) :: dft
!
real(DP), parameter :: fourpi=4.0_dp*3.141592653589793_dp, e2=2.0_dp
real(DP) :: alfa_core=0.0_dp, vpsloc(ndm)
logical nlcc, bhstype, numeric
parameter(fourpi=4.0_dp*3.141592653589793_dp, e2=2.0_dp)
character(len=70) title_pseudo
character(len=2), external :: atom_name
character(len=2) :: els(nwfs)
character(len=*) dft
integer mfxcx, mfxcc, mgcx, mgcc, lls_table(nwfs)
integer :: ios, i, l, k, n, ir, nb, mfxcx, mfxcc, mgcx, mgcc, lls_table(nwfs)
!
!
nlc=0