|
|
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 |
|
Kevin Gasperich
|
263041384e
|
Merge pull request #121 from kgasperich/dev-real-kpts
|
2020-07-29 12:27:23 -05:00 |
|
