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Corretto un bug nella costante dielettrica con potenziali solo 

locali. (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@51 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2003-02-03 13:48:59 +00:00
parent d616407ee8
commit e1e94b3faf
2 changed files with 6 additions and 2 deletions
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6
PH/dvpsi_e.f90
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@ -53,7 +53,11 @@ subroutine dvpsi_e (kpoint, ipol)
!
!
call start_clock ('dvpsi_e')
call mallocate(work , npwx, nkb)
if (nkb.gt.0) then
call mallocate(work , npwx, nkb)
else
call mallocate(work , npwx, 1)
endif
call mallocate(gk , 3, npwx)
call mallocate(h_diag, npwx , nbnd)
call mallocate(ps , 2 , nbnd)

2
PH/phq_setup.f90
View File

@ -153,7 +153,7 @@ subroutine phq_setup
!
if (ngauss.eq. - 99) then
fac = 1.d0 / sqrt (small)
xmax = 2.d0 * log (0.5 * (fac + sqrt (fac * fac - 4.0) ) )
xmax = 2.d0 * log (0.5d0 * (fac + sqrt (fac * fac - 4.d0) ) )
endif
target = ef + xmax * degauss