mirror of https://gitlab.com/QEF/q-e.git
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
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@ -53,7 +53,11 @@ subroutine dvpsi_e (kpoint, ipol)
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!
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!
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!
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!
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call start_clock ('dvpsi_e')
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call start_clock ('dvpsi_e')
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call mallocate(work , npwx, nkb)
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if (nkb.gt.0) then
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call mallocate(work , npwx, nkb)
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else
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call mallocate(work , npwx, 1)
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endif
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call mallocate(gk , 3, npwx)
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call mallocate(gk , 3, npwx)
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call mallocate(h_diag, npwx , nbnd)
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call mallocate(h_diag, npwx , nbnd)
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call mallocate(ps , 2 , nbnd)
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call mallocate(ps , 2 , nbnd)
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@ -153,7 +153,7 @@ subroutine phq_setup
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!
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!
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if (ngauss.eq. - 99) then
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if (ngauss.eq. - 99) then
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fac = 1.d0 / sqrt (small)
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fac = 1.d0 / sqrt (small)
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xmax = 2.d0 * log (0.5 * (fac + sqrt (fac * fac - 4.0) ) )
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xmax = 2.d0 * log (0.5d0 * (fac + sqrt (fac * fac - 4.d0) ) )
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endif
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endif
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target = ef + xmax * degauss
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target = ef + xmax * degauss
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