Kevin Gasperich
6444cde88b
added pbc basis and lattice info from Anouar
2020-10-06 15:07:20 -05:00
Kevin Gasperich
239c581073
pyscf converter for molecules
2020-07-29 11:38:55 -05:00
Kevin Gasperich
3806554438
d/f/g/h mo coef correct in pyscf converter for molecules
2020-07-27 15:21:30 -05:00
Kevin Gasperich
008fc4be2b
fixed byte vs str handling in converter
2020-06-23 13:09:26 -05:00
Kevin Gasperich
83ecf1ee2e
modifications for kpts
...
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
2020-06-22 10:51:33 -05:00
Kevin Gasperich
7ae3ab4379
cleaning after dev merge
2020-06-17 13:16:00 -05:00
Kevin Gasperich
464a6d70c4
resolved dev kpts merge
2020-06-16 10:38:27 -05:00
Kevin Gasperich
095d5cf252
int type
2020-06-02 18:16:36 -05:00
Kevin Gasperich
11ad53d1b0
put complex mo coef back into converter
2020-05-11 15:59:27 -05:00
Kevin Gasperich
d58bf16961
twist units in nexus script
2020-05-08 16:49:04 -05:00
Kevin Gasperich
4e199be01a
minor converter cleanup
2020-04-27 14:44:38 -05:00
Kevin Gasperich
8479bed7a5
working on molecule converter
2020-04-24 09:48:19 -05:00
Kevin Gasperich
16d3f8b6d0
debugging
2020-04-08 11:12:27 -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
9fa523fe66
fixed kpts cipsi
2020-03-26 11:30:15 -05:00
Kevin Gasperich
d0fe9aad4f
scf kpts
2020-03-20 12:22:10 -05:00
Kevin Gasperich
84531d8021
working on kpts
2020-03-17 17:57:56 -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
d504108a33
testing
2020-03-12 18:21:50 -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
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
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
Kevin Gasperich
f869d347b8
working on complex davidson
2020-02-25 13:09:15 -06:00
Kevin Gasperich
5418ed0f1c
notes
2020-02-25 10:27:08 -06:00
Kevin Gasperich
f7a7ba2a3e
started complex h_apply
2020-02-25 09:11:16 -06:00
Kevin Gasperich
338e793ed6
complex zmq determinants
2020-02-24 16:36:56 -06:00
Kevin Gasperich
3982ee4479
s2 complex
2020-02-24 15:57:20 -06:00
Kevin Gasperich
dffd10375b
wee complex slater rules
2020-02-24 15:11:13 -06:00
Kevin Gasperich
c2e1301f27
fixed orbital ordering for complex
2020-02-24 14:43:01 -06:00
Kevin Gasperich
953cf04616
separated psi_coef_min/max from abs_psi_coef_min/max
2020-02-24 13:38:49 -06:00
Kevin Gasperich
1fc25159a0
complex slater rules
2020-02-24 08:12:31 -06:00
Kevin Gasperich
0e31cfee7f
complex slater_rules_wee_mono
2020-02-23 16:40:26 -06:00
Kevin Gasperich
5ee3fc6e43
complex determinants
2020-02-23 16:23:50 -06:00
Kevin Gasperich
6d12abf088
working on complex determinants
2020-02-21 15:54:48 -06:00
Kevin Gasperich
1c838a30d6
working on complex determinants
2020-02-20 14:56:47 -06:00
Kevin Gasperich
5c66e4b99f
complex determinants
2020-02-19 17:59:27 -06:00
Kevin Gasperich
31e04c2ab6
complex determinants
2020-02-19 14:30:39 -06:00