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Commit Graph

1124 Commits

Author SHA1 Message Date
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
614cf3b318 Fixed NaN bug in DIIS 2020-08-31 11:37:00 +02:00
e9f1d7576a Removed error from type 2020-08-31 02:12:18 +02:00
93fc49000c Fixed PT2 2020-08-31 00:28:33 +02:00
061e7100ca Removed eI 2020-08-29 12:25:32 +02:00
622aee8bf5 Introduced overlap 2020-08-29 10:19:35 +02:00
32dd686f96 Introduced error bars in variance and norm 2020-08-29 00:22:48 +02:00
3ec31857f9 Try to fix travis NaN 2020-08-28 23:57:11 +02:00
cf2d78fced Cleaned rPT2 2020-08-28 16:21:32 +02:00
7bde6f7451 Factorized pt2 data 2020-08-28 15:44:00 +02:00
e0f17d516b Introduced pt2_type 2020-08-28 14:45:20 +02:00
4ac514dd63 Use ATLAS on travis 2020-08-26 10:58:28 +02:00
fce69d05f1 Basis sex -> Basis set 2020-08-26 10:19:40 +02:00
628564b9b0 Use ATLAS on travis 2020-08-26 10:11:52 +02:00
3edc33e05b
Merge pull request #127 from QuantumPackage/kg-patch-s2
rearrange s2 terms
2020-08-25 19:15:02 +02:00
209cea8152
Merge pull request #130 from QuantumPackage/dev
Keep travis cache on failure
2020-08-25 17:11:56 +02:00
15535e6fa4 Keep travis cache on failure 2020-08-25 11:17:30 +02:00
80b5784941
Merge pull request #129 from QuantumPackage/dev
Dev
2020-08-25 10:00:32 +02:00
6c6070e818
Travis with stages (#128)
* Travis in stages

* Changed ubuntu to bionic

* updated travis scripts
2020-08-24 14:01:56 +02:00
7cb492ef3c Norm -> Norm^2 2020-08-23 02:07:20 +02:00
Kevin Gasperich
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
Kevin Gasperich
770b4f6628
compute s_z2_sz in diag_S_mat_elem 2020-08-21 12:30:14 -05:00
Kevin Gasperich
c8060d6ff9
Merge pull request #125 from kgasperich/dev-real-kpts
Dev real kpts
2020-08-07 19:20:06 -05:00
Kevin Gasperich
7e16ca0f78 missing type 2020-08-07 19:18:33 -05:00
Kevin Gasperich
9f1f8c1c93 added comments for s2 2020-08-07 19:12:44 -05:00
Kevin Gasperich
c290454b10
Merge pull request #9 from QuantumPackage/features_kpts
Features kpts
2020-08-07 19:08:22 -05:00
Kevin Gasperich
9f5a5a9246 Merge remote-tracking branch 'origin/dev' into features_kpts 2020-08-07 16:53:22 -05:00
Kevin Gasperich
5636fdc60d cleaning 2020-08-07 16:47:36 -05:00
253ec57ae0 Revert tests in travis 2020-08-07 19:33:02 +02:00
b97a6004d3 Update cache for travis 2020-08-07 19:32:36 +02:00
68c9340690
Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
2020-08-07 16:56:49 +02:00
5683fff109 Update EZFIO 2020-08-03 22:08:29 +02:00
Kevin Gasperich
5c821e525d ezfio fix 2020-08-03 13:02:51 -05:00
Kevin Gasperich
16de379562 fixed directory name in EZFIO tarball 2020-08-03 12:15:53 -05:00
Kevin Gasperich
8ba67e0169
updated ezfio 2020-07-31 18:19:58 -05:00
Kevin Gasperich
288c91d51d
Merge pull request #122 from kgasperich/dev-real-kpts 2020-07-29 17:37:34 -05:00
Kevin Gasperich
5dd0a1c9bd fix for bytes/string conversion 2020-07-29 17:36:28 -05:00
Kevin Gasperich
ff9760b136 fixed wrong type 2020-07-29 14:12:38 -05:00
Kevin Gasperich
a982101a7f fixed (unused?) complex lowdin coef 2020-07-29 14:10:05 -05:00
Kevin Gasperich
bd076b62a4 updated pyscf converter 2020-07-29 14:07:03 -05:00
Kevin Gasperich
6512d3827f e_scf printing now works for kpts 2020-07-29 14:04:16 -05:00