9a4e9abd6f
make veryclean now cleans also the atomic examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3022 c92efa57-630b-4861-b058-cf58834340f0
2006-04-18 12:12:48 +00:00
58ab6ae3b3
All-electron examples updated. Examples for h and he yield lousy results:
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what about better examples?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2387 c92efa57-630b-4861-b058-cf58834340f0
2005-10-27 09:23:18 +00:00
5eeb9dc16d
Optimized Effective Potential implemented in the atomic code
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currently :
- ONLY for all-electron calculations
- ONLY for non-relativistic case
- determination of the exchange potential in the tail region tends
to be ill defined ... rmax not too large are tipically needed
sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 14:37:55 +00:00
159d490f48
Documentation and tests updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1638 c92efa57-630b-4861-b058-cf58834340f0
2005-02-11 11:26:31 +00:00
e3df014b41
Atomic examples updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1622 c92efa57-630b-4861-b058-cf58834340f0
2005-02-08 13:26:20 +00:00
140b30e033
More PP copde cleanup - almost all functionalities restored
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1585 c92efa57-630b-4861-b058-cf58834340f0
2005-01-28 14:30:50 +00:00
b0e3b6aad8
- indentation, spelling
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- 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
2004-07-06 17:21:27 +00:00
a75c83beb2
Merged noncolinear and colinear symmetries (routines sgama, irrek).
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Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 16:19:20 +00:00
1ec488e8f9
Tests and documentation for atomic code added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@902 c92efa57-630b-4861-b058-cf58834340f0
2004-05-20 13:25:37 +00:00
dalcorso