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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-24 13:23:39 +01:00
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1,155 Commits 30 Branches 18 Tags 61 MiB
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1155 Commits

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Author SHA1 Message Date
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
1a9a6b240d working on pw integral converter 2022-08-24 14:19:55 -05:00
Kevin Gasperich
7b3b10e143 working on rmg converter 2022-06-29 13:20:22 -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 
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 
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 
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
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