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quantum-espresso
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4 Commits

Author SHA1 Message Date
marsamos db87bd9946 The large S limit was handled with a simple cutoff in expint 
IF(S.GT.10.D0) THEN
       S = 10.D0
     ENDIF
changed to a smooth cutoff
     IF(S.GT.8.3D0) THEN
        S = 8.572844D0 - 18.796223D0/S2
     ENDIF

HSE part of functionals.f90 change maxit=100 to maxit=200 and eps=epsilon(x) with
eps=1E-12



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7680 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-12 13:13:15 +00:00
dalcorso a0f7ba8052 Minor cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7368 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 16:13:41 +00:00
giannozz 31bcc42b6d More minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6677 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-28 18:52:49 +00:00
marsamos 77296b3f50 added expint functionn needed for HSE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6289 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-13 14:05:21 +00:00