giannozz
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b7d3d29b11
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Added missing copyright notice
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1733 c92efa57-630b-4861-b058-cf58834340f0
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2005-03-21 14:33:57 +00:00 |
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giannozz
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f109832e50
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rab = dr/dx is now a global variable, always calculated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1649 c92efa57-630b-4861-b058-cf58834340f0
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2005-02-17 14:27:59 +00:00 |
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giannozz
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0e55fc0e8b
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The Dirac and non-Dirac cases are more similar now (psi_dir and psi
merged, reversed order of major and minor orbitals)
Please check for collateral damages!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1647 c92efa57-630b-4861-b058-cf58834340f0
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2005-02-16 16:09:08 +00:00 |
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giannozz
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495f90d6c6
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Slightly better SIC convergence; minor corrections here and there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1646 c92efa57-630b-4861-b058-cf58834340f0
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2005-02-16 10:20:21 +00:00 |
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giannozz
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601ee35891
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Fixed minor inconsistencies in reading NC-PP and in writing UPF
Removed some debugging messages of questionable usefulness
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1607 c92efa57-630b-4861-b058-cf58834340f0
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2005-02-01 13:01:37 +00:00 |
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giannozz
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29aaac751d
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Cleanup of the atomic code by Pascal Thibaudeau - mostly cosmetic
but some calls to lapack could lead to problems for some compilers
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1504 c92efa57-630b-4861-b058-cf58834340f0
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2004-12-10 15:33:00 +00:00 |
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giannozz
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f5ea965e25
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Cleanup, indentation, minor things
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1064 c92efa57-630b-4861-b058-cf58834340f0
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2004-07-13 17:32:44 +00:00 |
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giannozz
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0c5845465a
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PP generation code added in atomic/ - still some cleanup to do
Please do not work any longer on the old branches!!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
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2004-05-14 15:33:08 +00:00 |