Kevin Gasperich
344137bbf5
save kpts
2022-05-06 16:22:34 -05:00
Kevin Gasperich
a9a0c03732
account for kmesh==None or [] in pyscf pbc converter
2021-06-01 11:35:49 -05:00
Kevin Gasperich
afe9fb1ad9
handle cases where 3idx ao ints are split into multiple parts
2020-12-17 16:05:34 -05:00
Kevin Gasperich
0e84533021
fix hdf5 mo energies to reflect cas_idx
2020-12-17 09:39:45 -05:00
Kevin Gasperich
fc71c0efcc
add converter changes from @anbenali
2020-11-05 13:11:19 -06:00
Kevin Gasperich
0d9879dcb1
fixed problem with nested data in pyscf hdf5 3idx ints (needs testing for nk>1)
2020-10-30 10:36:02 -05:00
anbenali
671dd70ba8
Fixing converter for qmcpack and qp2 with pbc and excited states
2020-10-19 13:50:40 -05:00
Kevin Gasperich
65f4702a30
Update MolPyscfToQPkpts.py
...
add qmc_cart to pyscf converter for kpts
2020-10-06 15:07:20 -05:00
Kevin Gasperich
9f58d723e3
updated qmcpack converter
2020-10-06 15:07:20 -05:00
Kevin Gasperich
620a9b7044
fixed qmcpack basis info in converter
2020-10-06 15:07:20 -05:00
Kevin Gasperich
582652bed5
testing
2020-10-06 15:07:20 -05:00
Kevin Gasperich
e9842cae9b
AB update
2020-10-06 15:07:20 -05:00
Kevin Gasperich
1daa85ffb9
initial test
2020-10-06 15:07:20 -05:00
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
11ad53d1b0
put complex mo coef back into converter
2020-05-11 15:59:27 -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
1e2a8455d3
converter fixes
2020-04-02 10:04:54 -05:00
Kevin Gasperich
1277f78d72
updated converter
2020-03-31 14:20:20 -05:00
Kevin Gasperich
d0fe9aad4f
scf kpts
2020-03-20 12:22:10 -05:00
Kevin Gasperich
13f685722d
small converter patch
2020-03-16 13:17:36 -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
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
8794296f37
updated converters and fixed ao df ints
2020-02-17 16:16:46 -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
d80fefe1ce
rename
2020-02-11 18:24:13 -06:00
