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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 21:03:49 +01:00
Commit Graph

529 Commits

Author SHA1 Message Date
23a96f54ac Multi-state Exc_max 2020-12-22 00:27:09 +01:00
e614511261 Sort CFG by seniority 2020-12-16 01:50:02 +01:00
c413f07691 Minor changes 2020-12-15 23:46:19 +01:00
957ae92776 Comments 2020-12-12 01:33:40 +01:00
434a8f11ec Merge branch 'dev' into csf 2020-12-11 00:14:00 +01:00
936c3cdf22 Added excitation_max 2020-12-10 18:22:16 +01:00
a854d5a4c5 Moved seniority in CIPSI 2020-12-10 17:54:50 +01:00
e25c8abb0f Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-12-10 10:43:41 +01:00
ec874e2615 Added seniority keyword in cipsi 2020-12-10 10:43:17 +01:00
71126eed8a Merge branch 'dev' into csf 2020-12-08 23:19:08 +01:00
92ac2d2eea Reset Huckel guess 2020-12-08 23:18:47 +01:00
2bcd83fb07 Merge branch 'dev' into csf 2020-12-08 22:34:01 +01:00
e767d52725 Avoid possible divisions by zero 2020-12-08 22:33:52 +01:00
b89f53f40b Remove possible division by zero 2020-12-08 22:05:23 +01:00
b4b626042b Merge branch 'dev' into csf 2020-12-08 20:37:35 +01:00
008d1b9e8f Improved huckel guess 2020-12-08 20:37:20 +01:00
3713ca46ad Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00
0c7edfe330 Revert guess in davidson 2020-11-22 16:46:16 +01:00
da5768f5fe Fixed tests 2020-11-11 19:13:04 +01:00
18e0818e9d Fixed tests 2020-11-11 16:54:41 +01:00
7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
1b6abd2601 clean eigenvectors in CI lapack diag 2020-11-11 12:24:32 +01:00
95be88c7e7 Nice zeros in multi-state CI coefs 2020-11-11 12:18:27 +01:00
6b2020d40d Orthogonalize MOs 2020-11-11 10:26:36 +01:00
69dfa85277 Moved parameter of EZFIO 2020-11-11 01:55:57 +01:00
50bc1b0d3c Set zeros in CIS wave functions 2020-11-11 01:27:33 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
96f26a3516 Fixed threshold_from_pt2 2020-11-08 17:11:27 +01:00
750c227e23 Introduced pt2_min_parallel_tasks 2020-11-08 16:52:39 +01:00
9f49da3936 Fixed rPT2 broken in prev commit 2020-11-08 16:15:32 +01:00
b0f85476fe Merge branch 'dev' into features_pt2 2020-11-07 14:35:10 +01:00
827a3976fc Fix travis 2020-10-26 16:43:17 +01:00
e33bd5060d Moved CASSCF into qp_plugins_scemama 2020-10-26 13:42:36 +01:00
cbc33201a2 Test files 2020-10-25 13:45:34 +01:00
862a1804a4 Fixed Maxloc 2020-10-24 14:11:04 +02:00
b148408938 Fixed maxloc 2020-10-23 16:58:07 +02:00
28cb4a5167 Change default in davidson 2020-10-23 11:35:45 +02:00
88b798fe22 Added randomized SVD routines 2020-09-30 20:48:27 +02:00
e838868181 Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
161517e0ea Using max instead of sum in pt2 2020-09-23 19:21:19 +02:00
82e4299ad6 Introduced nxn diagonalization for PT2 2020-09-23 18:58:07 +02:00
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
1cbb3d2fe6 Replaced overlap bby pt2 matrix 2020-09-02 18:50:30 +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
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
80b5784941
Merge pull request #129 from QuantumPackage/dev
Dev
2020-08-25 10:00:32 +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
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
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
amandadumi
dc0d668f38 changing molden 'Atoms' label to match coordinate units 2020-06-16 10:57:24 -04:00
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
ae01d339df Moved lin_dep_cutoff 2020-06-04 18:42:44 +02:00
169e19e46a Add state-averaged density 2020-05-28 18:05:17 +02:00
4ccb17a5dd Cleaned mo_get for multiple integrals 2020-05-28 11:57:12 +02:00
Emmanuel Giner
8f70c96fac
Merge pull request #108 from QuantumPackage/dev
Dev
2020-05-26 16:38:49 +02:00
811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
f536aea568 updated tests 2020-05-26 09:52:06 +02:00
bdc065a68f Fixing tests 2020-05-26 02:52:10 +02:00