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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-14 03:31:32 +02:00
Commit Graph

783 Commits

Author SHA1 Message Date
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
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
25663a89cd Fixed print_energy 2020-07-14 15:23:53 +02:00
Emmanuel Giner
2a4497d067 added all the angular integration grid 2020-06-27 13:31:29 +02:00
Emmanuel Giner
28605c76b9 added all possible angular grid points as possible choices 2020-06-17 13:00:09 +02:00
ebf49ce789 Fixed bug in deterministic PT2 for buffer size 2020-06-13 00:05:11 +02:00
b4bbd01574 Fixed determinstic PT2 2020-06-12 23:45:23 +02:00
Emmanuel Giner
0850fa6f72 fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f 2020-06-08 15:17:53 +02:00
Emmanuel Giner
4244e0b27e removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f 2020-06-08 14:52:23 +02:00
Emmanuel Giner
f35faaba9c fixed the ao effective potential in DFT 2020-06-08 14:47:19 +02:00
Emmanuel Giner
3987b9794d removed a lot of floating point exceptions in DFT 2020-06-08 12:52:08 +02:00
Emmanuel Giner
ff15a50895 removed a floating point exception in routines_exc_sr_lda.irp.f 2020-06-08 12:24:35 +02:00
Emmanuel Giner
408257dbfd removed a floating point exception in routines_exc_sr_lda.irp.f 2020-06-08 12:00:25 +02:00
Emmanuel Giner
7648010331 fixed another floating point exception in aos_in_r.irp.f 2020-06-08 11:55:44 +02:00
Emmanuel Giner
47528188b5 fixed floating point exception in AOs 2020-06-08 11:50:41 +02:00
Emmanuel Giner
48b0952b55 removed floating points exceptions in DFT 2020-06-06 18:07:26 +02:00
Emmanuel Giner
125294a05a
Merge pull request #112 from QuantumPackage/dev
Dev
2020-06-06 17:30:40 +02:00
652486336e Added ZaPa-NR basis sets 2020-06-05 17:04:01 +02:00
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
8fdd44c6f0 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-05-29 00:11:16 +02:00
2208d58c58 Read only the n first atoms in xyz 2020-05-29 00:11:10 +02:00
169e19e46a Add state-averaged density 2020-05-28 18:05:17 +02:00