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787 Commits 30 Branches 18 Tags 61 MiB
16d3f8b6d0
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787 Commits

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Author SHA1 Message Date
Kevin Gasperich
16d3f8b6d0 debugging 2020-04-08 11:12:27 -05:00
Kevin Gasperich
b41e556b9d added provider for total ref bitmask energy (with nuc. repulsion) 2020-04-07 14:28:32 -05:00
Kevin Gasperich
f32dc836a8 fixed array assignment for complex nos 2020-04-07 13:26:15 -05:00
Anthony Scemama
f011ca845e fixed mo_coef_complex_kpts 2020-04-07 09:25:16 -05:00
Anthony Scemama
13995ab02b Clean ZMQ termination 2020-04-06 09:28:38 -05:00
Kevin Gasperich
b749313762 started kpts nos 2020-04-03 14:49:11 -05:00
Kevin Gasperich
cea311077c more information printed in case of error 2020-04-03 10:24:06 -05:00
Kevin Gasperich
b2a928f022 fixed complex dist davidson (zmq) 2020-04-03 10:23:35 -05:00
Kevin Gasperich
1e2a8455d3 converter fixes 2020-04-02 10:04:54 -05:00
Kevin Gasperich
338f9ca2f8 updated nexus converter 2020-04-01 19:45:39 -05:00
Kevin Gasperich
5fee067556 escape newline in nexus script 2020-03-31 14:38:23 -05:00
Kevin Gasperich
ee40465648 kpt loop range in nexus script 2020-03-31 14:32:26 -05:00
Kevin Gasperich
1efe61efd0 nexus script to generate pyscf input with twists 2020-03-31 14:24:32 -05:00
Kevin Gasperich
1277f78d72 updated converter 2020-03-31 14:20:20 -05:00
Kevin Gasperich
4a31254d6b fixed AO/MO mistake in bitmask 2020-03-27 11:29:24 -05:00
Kevin Gasperich
f17b36c3e4 Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts 2020-03-26 16:48:56 -05:00
Kevin Gasperich
2845b1c8ea fixed mpi double include 2020-03-26 16:46:52 -05:00
Kevin Gasperich
9ddd8f5e7d explicit types 2020-03-26 15:36:15 -05:00
Kevin Gasperich
437846e4d2 printing 2020-03-26 11:46:32 -05:00
Kevin Gasperich
9fa523fe66 fixed kpts cipsi 2020-03-26 11:30:15 -05:00
Kevin Gasperich
e638a640f0 problem with 1rdm kpts 2020-03-24 16:43:04 -05:00
Kevin Gasperich
92f321e594 ci kpts 2020-03-24 09:54:48 -05:00
Kevin Gasperich
8c68369a3b debugging 2020-03-23 08:05:27 -05:00
Kevin Gasperich
2371bdf9a3 kpts diag 2020-03-20 14:20:04 -05:00
Kevin Gasperich
d0fe9aad4f scf kpts 2020-03-20 12:22:10 -05:00
Kevin Gasperich
a0eb1d34db scf kpts 2020-03-18 16:30:27 -05:00
Kevin Gasperich
380cbdcbb5 working on scf kpts 2020-03-18 15:55:53 -05:00
Kevin Gasperich
84531d8021 working on kpts 2020-03-17 17:57:56 -05:00
Kevin Gasperich
92294cf973 cleaner ao ortho canonical for kpts 2020-03-17 10:30:34 -05:00
Kevin Gasperich
70cfbbd631 ao ortho kpts 2020-03-16 16:35:35 -05:00
Kevin Gasperich
38337eb0dc notes 2020-03-16 13:22:33 -05:00
Kevin Gasperich
13f685722d small converter patch 2020-03-16 13:17:36 -05:00
Kevin Gasperich
3ebad92f76 complex hf bitmask 2020-03-16 12:10:15 -05:00
Kevin Gasperich
c79240962c
Merge pull request #93 from QuantumPackage/features_periodic 
fixed complex/real bug
 2020-03-16 11:54:57 -05:00
Kevin Gasperich
8e615f6788 fixed complex/real bug 2020-03-16 11:38:19 -05:00
Anthony Scemama
b3284c100e
Merge pull request #92 from QuantumPackage/features_periodic 
Merge periodic on kpts branch
 2020-03-16 17:33:03 +01:00
Kevin Gasperich
072067c4fa fixed bug? 2020-03-16 11:16:41 -05:00
Kevin Gasperich
b547d97452 typo 2020-03-16 11:15:42 -05:00
Kevin Gasperich
922eeb24c0 starting kpts 2020-03-12 18:22:37 -05:00
Kevin Gasperich
d504108a33 testing 2020-03-12 18:21:50 -05:00
Kevin Gasperich
25181963f8 fixed range error 2020-03-12 18:05:36 -05:00
Kevin Gasperich
508fb9526d cleanup kpt bitmask 2020-03-12 18:02:54 -05:00
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