a2b5ab5e50
Minor partial cleanup. Many routines declared unused variables. Many others
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could be cleaned.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
2009-02-25 15:58:53 +00:00
5cc3ae28f1
New boundary conditions introduced also in dir_outward.
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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
2007-10-06 15:04:27 +00:00
ddf899a888
Clean-up of dir_outward and changes needed for previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4290 c92efa57-630b-4861-b058-cf58834340f0
2007-09-26 13:21:16 +00:00
0ecd22ef5d
Introduced the constant c_au, speed of light in atomic units, and used
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it consistently in the atomic code.
Modified the default for xmin (-12.0) and dx (0.008) when iswitch=1,
otherwise the total energy is not fully converged. (experimental)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4243 c92efa57-630b-4861-b058-cf58834340f0
2007-09-14 15:40:52 +00:00
f533b052d5
dbl => DP (defined as previously dbl was)
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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
2005-08-28 14:09:42 +00:00
69c501c5f2
more end --> end subroutine [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 15:19:08 +00:00
b7d3d29b11
Added missing copyright notice
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1733 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:33:57 +00:00
0e55fc0e8b
The Dirac and non-Dirac cases are more similar now (psi_dir and psi
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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
2005-02-16 16:09:08 +00:00
29aaac751d
Cleanup of the atomic code by Pascal Thibaudeau - mostly cosmetic
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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
2004-12-10 15:33:00 +00:00
0c5845465a
PP generation code added in atomic/ - still some cleanup to do
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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
2004-05-14 15:33:08 +00:00
dalcorso