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
a47c396bae
added python external folder
2022-06-23 11:06:09 -05:00
Kevin Gasperich
30962a0c57
updated configure
2022-06-22 18:14:20 -05:00
Kevin Gasperich
2ba43e6b6c
updated bin
2022-06-22 18:09:17 -05:00
Kevin Gasperich
cf097f11a9
updated config
2022-06-22 17:56:30 -05:00
Kevin Gasperich
f52640d7ce
updated etc
2022-06-22 17:27:59 -05:00
Kevin Gasperich
c714fdc5f3
update scripts
2022-06-22 17:17:12 -05:00
Kevin Gasperich
61f205c192
add submodules
2022-06-22 16:26:32 -05:00
Kevin Gasperich
555c9ec2cc
updating config/install
2022-06-22 16:22:46 -05:00
amandadumi
07c773b813
add kpt_sparse_map
2022-06-22 14:13:41 -05:00
Shiv Upadhyay
0911a1c4de
Remove loop
2022-06-22 14:13:41 -05:00
Shiv Upadhyay
99ce2d7418
Set unique kpt num based on number of Ls availible in hdf5 file
2022-06-22 14:13:41 -05:00
amandadumi
9d9cb32fd6
minusk and qktok2 parse
2022-06-22 14:13:41 -05:00
amandadumi
e63c95c9ed
adding mo 2e ints
2022-06-22 14:13:41 -05:00
Shiv Upadhyay
4893703e9c
Reordering indicies AO chol integrals
2022-06-22 14:13:41 -05:00
Shiv Upadhyay
3f924903ab
Start ao chol ints
2022-06-22 14:13:41 -05:00
amandadumi
3a7e30af73
adding chol_num info and function framework
2022-06-22 14:13:41 -05:00
amandadumi
618df9eed5
starting separate function with dummy atom
2022-06-22 14:13:41 -05:00
Kevin Gasperich
57525c49e8
Merge branch 'QuantumPackage:dev-pbc' into dev-pbc
2022-05-06 16:23:46 -05:00
Kevin Gasperich
344137bbf5
save kpts
2022-05-06 16:22:34 -05:00
Kevin Gasperich
1123b0febe
Merge branch 'QuantumPackage:dev-pbc' into dev-pbc
2022-05-06 16:12:05 -05:00
Kevin Gasperich
1a570c19f5
cleanup
2022-04-15 17:07:41 -05:00
Kevin Gasperich
38eb879ca0
gzip df ao ints by chunk
2022-04-15 17:07:41 -05:00
Kevin Gasperich
9ccd793638
cleanup
2022-04-15 17:06:09 -05:00
Kevin Gasperich
cc09275726
gzip df ao ints by chunk
2022-04-15 16:48:32 -05:00
Kevin Gasperich
2536f41126
Merge branch 'QuantumPackage:dev-pbc' into dev-pbc
2022-04-15 16:39:28 -05:00
Kevin Gasperich
b92a23a853
use np array directly instead of converting to list
2022-04-14 19:02:48 -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
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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
f66a098eb2
Merge branch 'dev-pbc' of https://github.com/QuantumPackage/qp2 into dev-pbc
2021-05-27 12:39:58 -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
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add qmc_cart to pyscf converter for kpts
2020-10-06 15:07:20 -05:00
