e792274870
bz_form.f90 and wypos.f90 took a disproportionate amount of compilation time,
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likely due to the length of those routines. After recasting long routines inyo
into a long list of calls to small subroutines, compilation time is much more
acceptable. Many changes but everything should work exactly as before.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13376 c92efa57-630b-4861-b058-cf58834340f0
2017-03-03 13:21:49 +00:00
53bc414e32
Correction to Wyckoff position definition (space group 36).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13124 c92efa57-630b-4861-b058-cf58834340f0
2016-10-27 08:26:55 +00:00
eaa5163f22
Some corrections and additions to the Wyckoff positions list.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13083 c92efa57-630b-4861-b058-cf58834340f0
2016-10-04 08:11:15 +00:00
c63cd1e9cb
Incorrect labels for some Wyckoff positions for group 138, origin_choice=2
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(courtesy Marton Voros)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12426 c92efa57-630b-4861-b058-cf58834340f0
2016-05-19 19:23:09 +00:00
64af1331a8
Wyckoff positions like "Atom 48n x y z" should be now recognized and yield
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the same results as "Atom x y z"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12314 c92efa57-630b-4861-b058-cf58834340f0
2016-04-17 13:59:21 +00:00
c945bc38e9
Misspells
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11175 c92efa57-630b-4861-b058-cf58834340f0
2014-09-18 20:25:08 +00:00
0be4ff146e
Added special Wyckoff positions that contain free parameters. (Contributed by Federico Zadra).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11167 c92efa57-630b-4861-b058-cf58834340f0
2014-09-15 15:18:39 +00:00
c32485bad1
Wyckoff positions parser cleanup and addition of special positions.
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(Contributed by Federico Zadra)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11146 c92efa57-630b-4861-b058-cf58834340f0
2014-08-28 09:08:29 +00:00
giannozz