Kevin Gasperich
92294cf973
cleaner ao ortho canonical for kpts
2020-03-17 10:30:34 -05:00
3d3c7fbc1a
Merge branch 'features_python3' of github.com:QuantumPackage/qp2 into features_python3
2020-03-17 16:16:10 +01:00
a4331ec6e4
Merge branch 'dev' into features_python3
2020-03-17 16:15:47 +01:00
1a1d73cd6c
Message for S2 eigenvalues
2020-03-17 16:14:55 +01:00
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
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
d9e2024554
Cleaning in CIPSI
2020-03-07 11:41:08 +01:00
77ca529072
Perturbation type
2020-03-06 18:12:04 +01:00
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
22e54cecd1
Fixed broken filter_integrals in h_apply
2020-03-06 15:47:33 +01:00
Kevin Gasperich
8bfac5669a
fixed complex kind
2020-03-06 08:46:10 -06:00
fa258a9bf0
Merge localhost:qp2 into dev
2020-03-06 13:57:08 +01:00
2d81db3911
More stable SCF
2020-03-06 13:55:37 +01:00
5951d4338a
More robust SCF
2020-03-06 13:36:46 +01:00
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
bc04139a54
Started working on OCaml. Need to go further for qp_edit
2020-03-05 16:19:20 +01:00
df4c9431d0
Fixed compilation problems
2020-03-05 15:53:45 +01:00
ac35c8dbbb
Added f77_zmq_free.h for gfortran
2020-03-05 14:19:43 +01:00
f79d5fbeb5
Flags for AMD
2020-03-05 09:36:52 +01:00
717b35cf38
Renaming complex -> cplx
2020-03-05 09:06:29 +01:00
d19aee172c
Renamed variables with too long names
2020-03-05 09:00:45 +01:00
28578c0562
use zmq_f77_free.h
2020-03-05 08:51:39 +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
4741f2f544
Blanks at end of line
2020-02-27 10:16:27 +01:00
