Priyanka Seth
b90e1e80e2
Simplify SK construction
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* recompute maps every time SK called rather than saving them
* user saves and feeds in chemical potential and dc manually
* set_dc sets dc to known values (eg from previous calculations) while calc_dc computes them
* find_mu -> calc_mu to match API for other functions
2014-12-06 21:12:27 +01:00
Priyanka Seth
ff6dd7ce73
[API] Changed form of shells and corr_shells to list of dicts.
2014-11-26 17:37:57 +01:00
Priyanka Seth
88f4105e5b
Renamed everything from 'lda' to 'dft'
2014-11-18 11:44:14 +01:00
Priyanka Seth
518cbccd8c
Write shell equivalency information directly into h5 at conversion
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* changed shellmap and invshellmap to corr_to_inequiv and inequiv_to_corr
* update_archive now calculates and stores these quantities for old archives
2014-11-16 18:03:53 +01:00
Priyanka Seth
b672839f83
Tidy up of symmetry
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*changed map -> orb_map in symmetry to avoid using python keyword
2014-11-16 18:03:53 +01:00
Priyanka Seth
948db7744f
Fix to update_archive script
2014-11-13 11:43:29 +01:00
Priyanka Seth
8d44e5ce91
SumK generated output in new group 'lda_output', cleaning up.
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* updated update_archive.py script to move output elements out
* added clear_lda_output.py script to restore state of converter generated h5
2014-11-07 18:01:00 +01:00
Priyanka Seth
8bbbe81c7d
Converters clean up, new subgroup names
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* Provided script update_archive.py to convert old h5 archives.
* Fixed all tests
2014-11-05 15:56:40 +01:00
