LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-18 11:23:38 +01:00
Code Releases Activity
783 Commits 30 Branches 18 Tags 79 MiB
13995ab02b
Commit Graph

783 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
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