Kevin Gasperich
550c58e909
fixed bug in pbc pyscf converter for all-electron calculations
2024-07-18 17:06:35 -05:00
Kevin Gasperich
a707cfec27
put Madelung shift back into Enuc
2024-03-12 18:37:31 -05:00
Kevin Gasperich
a25c4f040a
ezfio madelung const
2023-09-15 15:54:15 -05:00
Kevin Gasperich
91a040fa81
keep madelung const separate from enuc in converter
2023-09-15 15:52:15 -05:00
Kevin Gasperich
cae2908604
updated converter for latest pyscf version; added madelung const
2023-09-15 15:08:38 -05:00
Kevin Gasperich
ce4a8e7ec3
cis for kpts
2022-12-01 17:09:43 -06:00
Kevin Gasperich
56fe012b25
fixed spin shift problem for complex
2022-11-15 14:55:42 -06:00
Kevin Gasperich
df0a876e16
fixed missing level of indirection for kpt nchol
2022-10-21 15:46:40 -05:00
Kevin Gasperich
7486367048
change to mulliken ordering when dumping ao ints
2022-09-28 11:21:01 -05:00
Kevin Gasperich
4b4235d161
separate jk terms for debugging
2022-09-28 10:54:01 -05:00
Kevin Gasperich
807a781276
cd fix
2022-09-27 13:49:49 -05:00
Kevin Gasperich
fe9ddc4d98
debugging cd ints
2022-09-21 15:47:51 -05:00
Kevin Gasperich
2371798bdc
debugging cd block gemm
2022-09-15 15:34:26 -05:00
Kevin Gasperich
0335f08082
cholesky converter fixes
2022-08-24 16:39:42 -05:00
Kevin Gasperich
272f7fdc30
updated cd irp
2022-06-29 13:19:29 -05:00
Kevin Gasperich
469df719e7
Merge pull request #17 from kgasperich/dev-pbc-config
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Dev pbc config
2022-06-27 14:27:56 -05:00
Kevin Gasperich
344137bbf5
save kpts
2022-05-06 16:22:34 -05:00
Kevin Gasperich
7ce27f6ce8
fixed typo
2022-03-09 16:31:13 -06:00
Kevin Gasperich
682c5f54a3
update comment
2022-03-09 15:03:37 -06:00
Kevin Gasperich
11b3dee6d0
initial implementation of MO map fill from cd
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needs testing (verify indexing/conj.transp.)
2022-03-09 14:48:09 -06:00
Kevin Gasperich
30483cf0fa
cd ao mo transform
2022-03-09 14:30:36 -06:00
Kevin Gasperich
1fb24382b5
starting mo cholesky ints
2022-03-09 13:43:34 -06:00
Kevin Gasperich
9d4d03cdc6
started ao map fill from cholesky
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need to check conj/transp correctness
loops should be restructured
ao map fill shouldn't actually be used, but might be good for testing, and mos will work the same way
2022-03-09 13:35:41 -06:00
Kevin Gasperich
3fa67de8e6
renaming to match qmcpack
2022-03-09 13:35:15 -06:00
Kevin Gasperich
a65eeab44e
starting 3-idx ints in qmcpack cholesky format
2022-03-08 17:48:25 -06:00
Kevin Gasperich
db366cc4ed
account for kmesh==None or [] in pyscf pbc converter
2021-12-14 12:04:06 -06:00
Kevin Gasperich
d98bda5b11
save determinants directory when save_wavefunction_general_complex is called
...
added option to turn this on or off
determinants/backup_determinants_dir (default True)
tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar
gzip doesn't save any significant space (the large parts are already gzipped)
saves one backup per nstate,ndet pair
2021-12-14 12:04:06 -06:00
Kevin Gasperich
a9a0c03732
account for kmesh==None or [] in pyscf pbc converter
2021-06-01 11:35:49 -05:00
Kevin Gasperich
f2b81c8f97
save determinants directory when save_wavefunction_general_complex is called
...
added option to turn this on or off
determinants/backup_determinants_dir (default True)
tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar
gzip doesn't save any significant space (the large parts are already gzipped)
saves one backup per nstate,ndet pair
2021-05-27 12:33:08 -05:00
Kevin Gasperich
8e8d2ca229
fixed complex 1rdm in AO basis to be state-specific instead of average
2021-05-14 10:53:10 -05:00
Kevin Gasperich
4842d55a63
fixed 1rdm in AO basis to be state-specific instead of average
2021-05-14 10:48:02 -05:00
Kevin Gasperich
2a5bd3d170
save complex 1rdm
2021-05-12 13:45:42 -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
Emmanuel Giner
4f9c398ffc
added example_convert_pyscf_ezfio.sh
2020-10-14 19:12:53 +02:00
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
43c7696001
pass is_complex as argument to pt2_type_size
2020-09-11 11:31:45 -05:00
Kevin Gasperich
9ddd1dfcea
clean dev merge
2020-09-11 10:39:58 -05:00
f0454b5b34
Print format of PT2
2020-09-03 23:14:08 +02:00
f9a80810c3
Merge olympe:qp2 into dev
2020-09-03 18:29:30 +02:00
0a5f3ac330
PT2 overlap
2020-09-03 18:12:58 +02:00
