giannozz
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9030bfc5d3
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Energies used for PP generation are correctly written to the header
of the UPF file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2722 c92efa57-630b-4861-b058-cf58834340f0
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2006-01-24 18:37:56 +00:00 |
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giannozz
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f533b052d5
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dbl => DP (defined as previously dbl was)
syntax for declarations: real(DP), without "kind="
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
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2005-08-28 14:09:42 +00:00 |
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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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552a409910
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Cleanup of the mess with spin-orbit and semilocal PP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1637 c92efa57-630b-4861-b058-cf58834340f0
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2005-02-11 11:18:07 +00:00 |
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giannozz
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bd9e36cf52
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Yet another bug in norm-conserving PP generation if the test and
reference configurations are not the same.
The solution of KS equation for PP could loop forever in some cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1635 c92efa57-630b-4861-b058-cf58834340f0
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2005-02-11 08:35:54 +00:00 |
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giannozz
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2846810ad6
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Minor cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1619 c92efa57-630b-4861-b058-cf58834340f0
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2005-02-07 14:59:22 +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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b0e3b6aad8
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- indentation, spelling
- Troullier-Martins implementation (incomplete and untested)
- examples updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1049 c92efa57-630b-4861-b058-cf58834340f0
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2004-07-06 17:21:27 +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 |