b41e556b9d
added provider for total ref bitmask energy (with nuc. repulsion)
2020-04-07 14:28:32 -05:00
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
b749313762
started kpts nos
2020-04-03 14:49:11 -05:00
cea311077c
more information printed in case of error
2020-04-03 10:24:06 -05:00
b2a928f022
fixed complex dist davidson (zmq)
2020-04-03 10:23:35 -05:00
1e2a8455d3
converter fixes
2020-04-02 10:04:54 -05:00
338f9ca2f8
updated nexus converter
2020-04-01 19:45:39 -05:00
5fee067556
escape newline in nexus script
2020-03-31 14:38:23 -05:00
ee40465648
kpt loop range in nexus script
2020-03-31 14:32:26 -05:00
1efe61efd0
nexus script to generate pyscf input with twists
2020-03-31 14:24:32 -05:00
1277f78d72
updated converter
2020-03-31 14:20:20 -05:00
4a31254d6b
fixed AO/MO mistake in bitmask
2020-03-27 11:29:24 -05:00
f17b36c3e4
Merge branch 'features_kpts' of github:QuantumPackage/qp2 into features_kpts
2020-03-26 16:48:56 -05:00
2845b1c8ea
fixed mpi double include
2020-03-26 16:46:52 -05:00
9ddd8f5e7d
explicit types
2020-03-26 15:36:15 -05:00
437846e4d2
printing
2020-03-26 11:46:32 -05:00
9fa523fe66
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
e638a640f0
problem with 1rdm kpts
2020-03-24 16:43:04 -05:00
92f321e594
ci kpts
2020-03-24 09:54:48 -05:00
8c68369a3b
debugging
2020-03-23 08:05:27 -05:00
2371bdf9a3
kpts diag
2020-03-20 14:20:04 -05:00
d0fe9aad4f
scf kpts
2020-03-20 12:22:10 -05:00
a0eb1d34db
scf kpts
2020-03-18 16:30:27 -05:00
380cbdcbb5
working on scf kpts
2020-03-18 15:55:53 -05:00
84531d8021
working on kpts
2020-03-17 17:57:56 -05:00
92294cf973
cleaner ao ortho canonical for kpts
2020-03-17 10:30:34 -05:00
70cfbbd631
ao ortho kpts
2020-03-16 16:35:35 -05:00
38337eb0dc
notes
2020-03-16 13:22:33 -05:00
13f685722d
small converter patch
2020-03-16 13:17:36 -05:00
3ebad92f76
complex hf bitmask
2020-03-16 12:10:15 -05:00
c79240962c
Merge pull request #93 from QuantumPackage/features_periodic
...
fixed complex/real bug
2020-03-16 11:54:57 -05:00
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
072067c4fa
fixed bug?
2020-03-16 11:16:41 -05:00
b547d97452
typo
2020-03-16 11:15:42 -05:00
922eeb24c0
starting kpts
2020-03-12 18:22:37 -05:00
d504108a33
testing
2020-03-12 18:21:50 -05:00
25181963f8
fixed range error
2020-03-12 18:05:36 -05:00
508fb9526d
cleanup kpt bitmask
2020-03-12 18:02:54 -05:00
a3195ae08a
complex mo swap
2020-03-12 18:02:18 -05:00
82b6bccc37
printing
2020-03-12 18:02:03 -05:00
d44a22f3d8
fix bitmask for kpoint ordered MOs
2020-03-12 16:09:00 -05:00
7be57b7a14
read complex orbitals
2020-03-12 16:07:28 -05:00
120e421239
updated converter
2020-03-12 16:06:31 -05:00
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
b0bf0c79d6
removed unused functions from converter
2020-03-11 15:16:58 -05:00
f07bdee9cd
converter cleanup
2020-03-11 13:48:35 -05:00
8411167e90
cleaning up converter
2020-03-10 18:10:55 -05:00
Kevin Gasperich
Anthony Scemama