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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 13:53:43 +01:00
Commit Graph

1164 Commits

Author SHA1 Message Date
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
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
8a975bc95c Update qp_convert_h5_to_ezfio
add cart flag for qmc
2020-10-06 15:07:20 -05:00
Kevin Gasperich
8d2782903b extra line 2020-10-06 15:07:20 -05:00
Kevin Gasperich
56a41e6eef fixed typo 2020-10-06 15:07:20 -05:00
Kevin Gasperich
645911c910 changed converter default behavior for qmc 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
d705956969 Merge branch 'dev' into cleaning_kpts 2020-09-11 10:41:03 -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
5fcdbe12df Print overlap in deterministic PT2 2020-09-03 17:21:13 +02:00
07785a6db1 Print overlap in deterministic PT2 2020-09-03 17:13:26 +02:00
8c75ad6cfa Prints 2020-09-03 17:08:45 +02:00
fd7825ea74 Changed default weight_selection to 1 2020-09-03 16:16:16 +02:00
c07232aae3 Introduce <PT2_i|PT2_j> in PT2 2020-09-03 11:09:25 +02:00
42b74b743f Stupid typo 2020-09-03 09:27:24 +02:00
6f61e50ba5 Merge branch 'master' into dev 2020-09-02 18:53:35 +02:00
e2e500dad8
Merge pull request #134 from QuantumPackage/bugfix
Fixed NaN bug in DIIS
2020-09-02 18:48:45 +02:00
202d00ca3a minor change 2020-09-02 17:09:19 +02:00
d65c2cba57 Fixed NaN bug in DIIS 2020-09-02 15:53:56 +02:00
81628a6ae0 Printing overlap 2020-09-02 10:47:29 +02:00
Kevin Gasperich
8070f3aa85 Merge branch 'dev' into features_kpts 2020-09-01 11:43:40 -05:00
Kevin Gasperich
e028e0dd11 resolved merge conflicts 2020-09-01 11:43:27 -05:00
7b6c0e13eb Changed normalization in PT2 2020-09-01 01:08:03 +02:00
13abddef2d Orthogonalized PT2 2020-08-31 23:31:10 +02:00
02a2695827 Removed norm2 2020-08-31 22:39:40 +02:00
47e7e8869a Initialize message in zmq_en_parallel 2020-08-31 15:28:30 +02:00
5cb15587a2 Fix bug in zmq_pull 2020-08-31 15:14:58 +02:00
6141ebd5b8 Merge branch 'dev' into features_pt2 2020-08-31 11:37:21 +02:00