Kevin Gasperich
d0fe9aad4f
scf kpts
2020-03-20 12:22:10 -05:00
Emmanuel Giner
068c3fa027
beginning to put openmp in all_states 2rdm
2020-03-20 14:36:52 +01:00
Emmanuel Giner
d04774c435
still cleaning in two_body_rdm
2020-03-20 14:30:46 +01:00
Emmanuel Giner
244831673d
openmp version of state average dm work
2020-03-20 11:04:36 +01:00
Emmanuel Giner
cac0146fe9
orb range routines omp seem to work
2020-03-20 10:41:03 +01:00
Emmanuel Giner
c3f181c454
only active and full 2 rdms are ok
2020-03-19 15:57:49 +01:00
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
95bf96feb9
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2020-03-18 16:43:44 +01:00
646e49a818
Slowly merging periodic in dev
2020-03-18 16:35:41 +01:00
44d73d232a
Merge branch 'dev' into to_merge
2020-03-18 16:29:48 +01:00
Emmanuel Giner
3e0ada9538
beginning the cleaning of two_body_rdm
2020-03-18 15:13:49 +01:00
be3aa1af71
Removed divide by zero for travis
2020-03-18 10:50:16 +01:00
Kevin Gasperich
84531d8021
working on kpts
2020-03-17 17:57:56 -05:00
79f47d024b
First python3 3 working installation
2020-03-17 18:02:29 +01:00
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
