LCPQ/qp2
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795 Commits 30 Branches 18 Tags 79 MiB
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795 Commits

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Author SHA1 Message Date
Kevin Gasperich
a3195ae08a complex mo swap 2020-03-12 18:02:18 -05:00
Kevin Gasperich
82b6bccc37 printing 2020-03-12 18:02:03 -05:00
Kevin Gasperich
d44a22f3d8 fix bitmask for kpoint ordered MOs 2020-03-12 16:09:00 -05:00
Kevin Gasperich
7be57b7a14 read complex orbitals 2020-03-12 16:07:28 -05:00
Kevin Gasperich
120e421239 updated converter 2020-03-12 16:06:31 -05:00
Kevin Gasperich
01360efd84 working on converter 
hdf5 outputs c-contiguous numpy arrays
ezfio assumes arrays are fortran-ordered
np.view can be used to get re,im parts as floats with doubling of one dimension
(last for c-contiguous, possibly first for f-contiguous?)

working on changing the converter to minimize transposing, reshaping, taking re/im parts, stacking, etc.
 2020-03-11 17:44:47 -05:00
Kevin Gasperich
b0bf0c79d6 removed unused functions from converter 2020-03-11 15:16:58 -05:00
Kevin Gasperich
f07bdee9cd converter cleanup 2020-03-11 13:48:35 -05:00
Kevin Gasperich
8411167e90 cleaning up converter 2020-03-10 18:10:55 -05:00
Kevin Gasperich
c5726abb13 wrong types 2020-03-06 11:09:29 -06:00
Kevin Gasperich
7145a7d916 fixed wrong types 2020-03-06 09:00:30 -06:00
Kevin Gasperich
8bfac5669a fixed complex kind 2020-03-06 08:46:10 -06:00
Kevin Gasperich
bb8d52fc69 cleanup 2020-03-05 15:57:40 -06:00
Kevin Gasperich
046c71feca complex davidson 2020-03-05 14:26:15 -06:00
Anthony Scemama
bc04139a54 Started working on OCaml. Need to go further for qp_edit 2020-03-05 16:19:20 +01:00
Anthony Scemama
df4c9431d0 Fixed compilation problems 2020-03-05 15:53:45 +01:00
Anthony Scemama
717b35cf38 Renaming complex -> cplx 2020-03-05 09:06:29 +01:00
Anthony Scemama
d19aee172c Renamed variables with too long names 2020-03-05 09:00:45 +01:00
Kevin Gasperich
d6fb0f63fe complex cleanup 2020-03-04 18:20:03 -06:00
Kevin Gasperich
5b214ac3c1 finished complex selection 2020-03-04 18:00:54 -06:00
Kevin Gasperich
10fc3a6fc4 working on complex selection 2020-03-03 18:45:24 -06:00
Kevin Gasperich
299243e2ce working on complex cipsi 2020-03-03 17:48:46 -06:00
Kevin Gasperich
17b9b423a9 working on complex cipsi 2020-02-27 18:46:22 -06:00
Kevin Gasperich
20d5bcd9d5 working on complex cipsi 2020-02-26 17:01:41 -06:00
Kevin Gasperich
47d27186dc minor changes in complex davidson 2020-02-26 13:35:51 -06:00
Kevin Gasperich
6b3593bf74 complex diagonalize_ci 2020-02-26 13:14:25 -06:00
Anthony Scemama
8594f26e45 Merge branch 'dev' into features_periodic 2020-02-26 10:54:38 +01:00
Anthony Scemama
cb0a9d2750 Merge branch 'master' into features_periodic 2020-02-26 10:46:31 +01:00
Anthony Scemama
273200c829 save before merge 2020-02-26 10:44:40 +01:00
Anthony Scemama
547fea1d58 Sorted and uniqued REPLACE file 2020-02-26 09:52:48 +01:00
Anthony Scemama
e4734e9480 Removed old ZMQ-PT2 routines 2020-02-26 09:48:31 +01:00
Kevin Gasperich
9ea4377f07 working on complex davidson 2020-02-25 17:52:34 -06:00
Kevin Gasperich
102d930452 complex qr 2020-02-25 16:19:07 -06:00
Kevin Gasperich
f869d347b8 working on complex davidson 2020-02-25 13:09:15 -06:00
Kevin Gasperich
5418ed0f1c notes 2020-02-25 10:27:08 -06:00
Kevin Gasperich
7e3e2b9db9 minor 2020-02-25 10:26:53 -06:00
Kevin Gasperich
f7a7ba2a3e started complex h_apply 2020-02-25 09:11:16 -06:00
Kevin Gasperich
01d6d5acbc complex nos 2020-02-24 18:12:30 -06:00
Kevin Gasperich
338e793ed6 complex zmq determinants 2020-02-24 16:36:56 -06:00
Kevin Gasperich
3982ee4479 s2 complex 2020-02-24 15:57:20 -06:00
Kevin Gasperich
dffd10375b wee complex slater rules 2020-02-24 15:11:13 -06:00
Kevin Gasperich
ed5a9fa404 finished complex slater rules 2020-02-24 15:02:05 -06:00
Kevin Gasperich
a2b662d795 i_h_j_single_spin_complex 2020-02-24 14:54:48 -06:00
Kevin Gasperich
7d55f314a4 i_h_psi_minilist_complex 2020-02-24 14:53:22 -06:00
Kevin Gasperich
6584bd46db i_h_psi_complex 2020-02-24 14:50:06 -06:00
Kevin Gasperich
c2e1301f27 fixed orbital ordering for complex 2020-02-24 14:43:01 -06:00
Kevin Gasperich
953cf04616 separated psi_coef_min/max from abs_psi_coef_min/max 2020-02-24 13:38:49 -06:00
Kevin Gasperich
315ad54dc7 separated providers for sorted wfn 
separate psi_coef_sorted and psi_coef_sorted_bit from linked providers
reuse same det_sorted and order for complex
 2020-02-24 13:28:29 -06:00
Kevin Gasperich
7db223f6f3 minor changes 2020-02-24 11:34:52 -06:00
Kevin Gasperich
0ba82990ff fixed wrong index type 2020-02-24 11:34:31 -06:00