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
Kevin Gasperich
20d5bcd9d5
working on complex cipsi
2020-02-26 17:01:41 -06:00
eac877dd44
Removed dead code
2020-02-26 23:30:38 +01:00
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
3cf55e2676
print_energy.irp.f
2020-02-26 15:58:14 +01:00
8594f26e45
Merge branch 'dev' into features_periodic
2020-02-26 10:54:38 +01:00
cb0a9d2750
Merge branch 'master' into features_periodic
2020-02-26 10:46:31 +01:00
273200c829
save before merge
2020-02-26 10:44:40 +01:00
547fea1d58
Sorted and uniqued REPLACE file
2020-02-26 09:52:48 +01:00
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
