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
Kevin Gasperich
ce87a62086
starting complex determinants
2020-02-19 12:47:22 -06:00
Kevin Gasperich
9843df68c4
notes
2020-02-19 12:37:37 -06:00
Kevin Gasperich
83d8ba91a8
debug printing
2020-02-19 12:14:16 -06:00
Kevin Gasperich
a81152ad7f
fixed ao to mo 3idx transformation
2020-02-19 12:13:24 -06:00
Kevin Gasperich
727ab502c5
working on 3idx mo ints
2020-02-18 18:32:47 -06:00
Kevin Gasperich
1c09b7dcbc
converter cleanup
2020-02-18 15:34:55 -06:00
Kevin Gasperich
02c6539daa
fixed problem with iterating over unique 2-electron integrals
...
should loop over union of two sets of integrals:
set 1:
i<=k
j<=l
ik<=jl
set 2:
i>k
j<l
ik<=jl
looping over kpts in same way is incorrect
here I've relaxed the constraints over kpt indices, while keeping those over orbital indices
There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops
2020-02-18 14:11:22 -06:00
Kevin Gasperich
3c0ef34836
ao 3idx testing
2020-02-18 10:50:00 -06:00
Kevin Gasperich
8794296f37
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
Kevin Gasperich
07f09acd99
working on 3->4
2020-02-13 16:33:11 -06:00
Kevin Gasperich
2cffbdcc9d
significant restructuring of complex int parts
...
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2
converter needs to be tested (might need to transpose some axes in arrays)
converter has extra garbage that needs to be removed after testing
2020-02-12 16:34:32 -06:00
Kevin Gasperich
059efc649d
working on converter
...
find cleaner way to provide kpt_pair_num
2020-02-12 08:28:41 -06:00
Kevin Gasperich
0b22e78da1
rename
2020-02-11 18:26:28 -06:00
Kevin Gasperich
d80fefe1ce
rename
2020-02-11 18:24:13 -06:00
