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biblio

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cleaning_dft

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dev-broken

dev-pbc

dev-spher_harm

dev-stable

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kpts-patch-1

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v1j4y-patch-2

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2.0.0

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v2.0.0-beta

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v2.2.2

d59db449b8 www Anthony Scemama 2019-07-09 16:50:34 +02:00
ee9ccde67e Update Anthony Scemama 2019-07-09 16:02:36 +02:00
b5e6dc5fe4 minor chages Anthony Scemama 2019-07-09 15:44:04 +02:00
26fa5a9d5e https Anthony Scemama 2019-07-09 15:43:03 +02:00
a6c95879de

Merge pull request #50 from QuantumPackage/bugfix Anthony Scemama 2019-07-09 14:34:11 +02:00
3763767f77 Fix bug with deterministic PT2 Anthony Scemama 2019-07-09 13:40:06 +02:00
e7834fa7c5 beginning to make work Emmanuel Giner 2019-07-08 13:13:48 +02:00
3f69f95275 Optimized Hessian Anthony Scemama 2019-07-06 02:17:07 +02:00
970fd8837a OpenMP in Hessian Anthony Scemama 2019-07-06 01:04:50 +02:00
a744bc30d4 Fast 4-idx transformation Anthony Scemama 2019-07-05 23:53:05 +02:00
0336738109 Working on fast integrals Anthony Scemama 2019-07-05 18:50:22 +02:00
53eb7f5531 compiles Emmanuel Giner 2019-07-05 15:48:31 +02:00
b1c7c121b2 working on pert rdms Emmanuel Giner 2019-07-05 15:39:27 +02:00
25b20651ba fixed compilation bugs Emmanuel Giner 2019-07-05 13:36:53 +02:00
fd118fcc75 beginning to compute perturbative rdm Emmanuel Giner 2019-07-05 13:05:11 +02:00
62f82b03c0 OPENMP TWO-RDM Emmanuel Giner 2019-07-05 10:31:02 +02:00
e3779e3c63 bug fixed in openmp 2 rdms Emmanuel Giner 2019-07-04 18:04:43 +02:00
887afe97b4 two rdm seems to work with buffer, ready for openmp Emmanuel Giner 2019-07-04 17:34:56 +02:00
59aaf3806d the alpha/beta single work Emmanuel Giner 2019-07-04 16:43:08 +02:00
919662ee0b beginning to rewrite two_rdm Emmanuel Giner 2019-07-04 16:16:57 +02:00
a599079240 Merge branch 'casscf' into dev-lct Emmanuel Giner 2019-07-04 14:28:34 +02:00
55286d7889 improvement in casscf with CISD, CISDTQ and so on Emmanuel Giner LCT 2019-07-04 00:40:02 +02:00
932befb2bb Properly ordered natural MOs Anthony Scemama 2019-07-04 00:22:44 +02:00
62ef1526a2 OpenMP in bielec construction Anthony Scemama 2019-07-03 21:48:01 +02:00
721f5a662b OpenMP in 4idx Anthony Scemama 2019-07-03 21:38:40 +02:00
1018c686a9 dgemm Anthony Scemama 2019-07-03 20:03:44 +02:00
21dc0f5380 dgemm Anthony Scemama 2019-07-03 08:58:30 +02:00
3967b197fa Biblio Anthony Scemama 2019-07-03 08:29:59 +02:00
0c2bf90cc5 DGEMM in 4-idx natorb Anthony Scemama 2019-07-03 01:08:48 +02:00
05df77ddb8 Fixed previous commit Anthony Scemama 2019-07-02 23:30:36 +02:00
1db247b27e n_core -> n_core_inactive Anthony Scemama 2019-07-02 22:52:47 +02:00
e69b2d6b25 Cleaning in bitmasks Anthony Scemama 2019-07-02 10:20:20 +02:00
c6e59030de all states 2rdm work Emmanuel Giner LCT 2019-07-02 08:55:51 +02:00
7df2c2a20c trying to do stuffs in multi state rdms Emmanuel Giner LCT 2019-07-01 18:30:23 +02:00
39da8cad5b renamed two-rdm for explicit separation between all states and state average Emmanuel Giner LCT 2019-07-01 17:49:31 +02:00
18ef6ab116 adding all states routines properly Emmanuel Giner LCT 2019-07-01 17:33:11 +02:00
e42a4d8fc5 Minor changes Anthony Scemama 2019-07-01 17:20:09 +02:00
cfaa8be875 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf Anthony Scemama 2019-07-01 16:31:54 +02:00
3abbef9364 Merge remote-tracking branch 'origin/casscf' into dev-lct Emmanuel Giner LCT 2019-07-01 15:32:50 +02:00
81e9590f86 added some missing files Emmanuel Giner LCT 2019-07-01 15:30:40 +02:00
d9b9190c06 Merge branch 'dev' into casscf Anthony Scemama 2019-07-01 12:15:23 +02:00
4f7eefccfd Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-07-01 12:15:04 +02:00
2794b889d5 Fixed travis Anthony Scemama 2019-07-01 12:14:52 +02:00
3c9728be99 comments Emmanuel Giner 2019-06-29 17:34:20 +02:00
57eabff675 added documentation for the two-rdm Emmanuel Giner 2019-06-29 17:29:32 +02:00
78fe995f55 getting there with active orbitals Emmanuel Giner 2019-06-28 20:45:07 +02:00
de7e1f7095 added test for energy eginer 2019-06-28 16:51:16 +02:00
c90c49b56c beginning to do it directly in physicist eginer 2019-06-28 15:55:32 +02:00
e9724fa8c7 beginning to work on general routine for 2rdm eginer 2019-06-28 15:17:04 +02:00
4445ac6c60 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf Anthony Scemama 2019-06-28 01:16:12 +02:00
d742bdd655 Cleaning Anthony Scemama 2019-06-28 00:06:51 +02:00
a4d2e39978 Minor fix Anthony Scemama 2019-06-28 00:04:12 +02:00
ae3a4929b6 Using fast 2RDM s Anthony Scemama 2019-06-27 23:59:21 +02:00
82bbf95fea Fixed small bugs Anthony Scemama 2019-06-27 23:46:30 +02:00
92e44f53ba Fixed small bugs Anthony Scemama 2019-06-27 23:06:35 +02:00
3e38912dcb indentation Anthony Scemama 2019-06-27 21:41:17 +02:00
9bb66d5b3a added the RDMS Emmanuel Giner 2019-06-27 18:23:28 +02:00
2ef517488c Optimized 1rdm Anthony Scemama 2019-06-26 01:43:16 +02:00
a128c20afa CASSCF works Anthony Scemama 2019-06-26 00:51:47 +02:00
5902f3231e Cleaned neworbs Anthony Scemama 2019-06-25 23:10:19 +02:00
6531181316 More cleaning Anthony Scemama 2019-06-25 19:10:50 +02:00
26be853c18 Cleaning Anthony Scemama 2019-06-25 16:46:14 +02:00
328ab2dadf All programs merged. Iterations not working Anthony Scemama 2019-06-24 17:03:27 +02:00
d29f82c080 CAS-CI and wdens merged Anthony Scemama 2019-06-24 16:42:16 +02:00
33f070ab04 CAS-CI works Anthony Scemama 2019-06-24 15:37:09 +02:00
e0ea399001 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf Anthony Scemama 2019-06-24 15:33:12 +02:00
2f340f4841 CAS-CI with no vvvv Anthony Scemama 2019-06-24 15:32:26 +02:00
ecf8e0bb96 Biblio Anthony Scemama 2019-06-24 09:08:34 +02:00
03003690ed Documentation Anthony Scemama 2019-06-21 12:08:58 +02:00
e6eb789ab3 Dev lcpq (#49) Anthony Scemama 2019-06-18 00:12:17 +02:00
72f920e111 Update do_single_excitation Anthony Scemama 2019-06-17 19:21:01 +02:00
a035f42c76 modified scan Emmanuel Giner LCT 2019-06-17 11:59:19 +02:00
5d4a51d287 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-06-17 11:37:28 +02:00
7bb0f7d963 working on scan Emmanuel Giner LCT 2019-06-17 11:37:15 +02:00
9717223a4d Fixed beta_rs Anthony Scemama 2019-06-17 09:44:01 +02:00
5cb411d364 Add energy components Anthony Scemama 2019-06-17 09:39:05 +02:00
b28273ce8d Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct Anthony Scemama 2019-06-15 00:46:29 +02:00
f877b41ef5 added kinetic density Emmanuel Giner LCT 2019-06-13 19:07:01 +02:00
35f7f7b773 added scan functional Emmanuel Giner LCT 2019-06-13 15:58:04 +02:00
191d8ff0af Added qp_tunnel Anthony Scemama 2019-06-15 00:43:09 +02:00
7cb3321152 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-06-15 00:42:04 +02:00
6479c294e8 Updated documentation Anthony Scemama 2019-06-15 00:28:29 +02:00
51f81843a6 Updated documentation Anthony Scemama 2019-06-15 00:20:35 +02:00
a6bff0220f added kinetic density Emmanuel Giner LCT 2019-06-13 19:07:01 +02:00
244b130a72 added scan functional Emmanuel Giner LCT 2019-06-13 15:58:04 +02:00
5d6a3201fe

Merge pull request #48 from QuantumPackage/master Anthony Scemama 2019-06-11 11:53:47 +02:00
2026a1d11f

Merge pull request #46 from QuantumPackage/dev-lct 2.0.0 Anthony Scemama 2019-06-11 11:16:33 +02:00
da0ce1e11f Added bibtex entry Anthony Scemama 2019-06-11 10:47:03 +02:00
c568f0b943 Merge branch 'master' into dev-lct Emmanuel Giner LCT 2019-06-08 16:40:13 +02:00
de0802a56d Merge branch 'dev-lcpq' into dev-lct Emmanuel Giner LCT 2019-06-08 16:39:38 +02:00
ff4f6d1c98 modifs in ec_lyp Emmanuel Giner LCT 2019-06-08 16:39:12 +02:00
231b071d78

Merge pull request #45 from QuantumPackage/dev-lcpq Anthony Scemama 2019-06-08 16:24:33 +02:00
22ab996d00 Merge branch 'anbenali-Fix_Bug_ECP' Anthony Scemama 2019-06-08 15:52:55 +02:00
00375418e5 Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP Anthony Scemama 2019-06-08 15:52:33 +02:00
cf4f9990bc Updated citation.ccf Anthony Scemama 2019-06-08 15:44:18 +02:00
c7dedf49ed More efficient multi-state selection Anthony Scemama 2019-06-08 15:14:57 +02:00
4c5759fe6f Modified README Anthony Scemama 2019-06-08 15:14:38 +02:00
c7ef5fc8c7 Fixed tests Anthony Scemama 2019-06-05 18:57:17 +02:00
3c6b417ae7 Type conversion Anthony Scemama 2019-06-05 18:00:04 +02:00
9c028127a0 Updated configure Anthony Scemama 2019-06-05 17:48:19 +02:00