dalcorso
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e440d9196e
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Fixed a bug introduced in a recent cleanup. (Thanks to E. Kucukbenli
for reporting it).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6857 c92efa57-630b-4861-b058-cf58834340f0
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2010-06-23 13:28:37 +00:00 |
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dalcorso
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383e41a3d1
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Cleanup of the atomic code. Repeated code moved to a single routine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6313 c92efa57-630b-4861-b058-cf58834340f0
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2010-01-25 09:50:47 +00:00 |
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dalcorso
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a2b5ab5e50
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Minor partial cleanup. Many routines declared unused variables. Many others
could be cleaned.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
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2009-02-25 15:58:53 +00:00 |
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dalcorso
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5cc3ae28f1
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New boundary conditions introduced also in dir_outward.
Correction to my previous atomic commit.
Compilation problem due to the recent modifications.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4319 c92efa57-630b-4861-b058-cf58834340f0
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2007-10-06 15:04:27 +00:00 |
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dalcorso
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f00cf0db1f
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Small problem fix. The threshold for the eigenvalue accuracy was slightly
too high in the nonrelativistic routine for 1S states of heavy atoms.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4316 c92efa57-630b-4861-b058-cf58834340f0
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2007-10-06 09:30:13 +00:00 |
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degironc
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6da8252f73
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a radial_grid_type is introduced in Modules and used in atomic-related part
many changes but results are identical before and after.
sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
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2007-08-12 00:08:53 +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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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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1d3e0bd046
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Cleanup, indentation, out-of-bound error in ascheq
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1043 c92efa57-630b-4861-b058-cf58834340f0
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2004-07-05 16:48:13 +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 |