LCPQ/qp2
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Code Releases Activity
624 Commits 30 Branches 18 Tags 80 MiB
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Commit Graph

293 Commits

Author SHA1 Message Date
Anthony Scemama
8185c9420e Merge branch 'master' into dev 2019-11-19 18:07:59 +01:00
Anthony Scemama
55736addf2 Update tests 2019-11-19 18:07:51 +01:00
Anthony Scemama
bca317a415 Optimizations 2019-11-19 00:07:21 +01:00
Anthony Scemama
08d197ebbb Optimizations 2019-11-18 20:06:05 +01:00
Anthony Scemama
0f8ea82d68 Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +01:00
Anthony Scemama
328672f6be Comments 2019-10-30 15:28:46 +01:00
Anthony Scemama
4087f1ebbc Update fci tests 2019-10-29 18:00:09 +01:00
Anthony Scemama
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
Anthony Scemama
7237e885c3 Removed debbuging code 2019-10-29 01:26:34 +01:00
Anthony Scemama
b7fc1b94a6 Fixed bug in singles 2019-10-29 01:22:42 +01:00
Anthony Scemama
ced612bd06 Shortened file names 2019-10-28 18:24:48 +01:00
Emmanuel Giner LCT
294cd677f1 added EZFIO.cfg and test file for casscf 2019-10-28 16:11:23 +01:00
Emmanuel Giner LCT
6fb14f05a7 added EZFIO.cfg 2019-10-28 16:08:37 +01:00
Emmanuel Giner LCT
b470cb6c1e state average works 2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT
65a5b87a43 put the correct weight in the 2RDM 2019-10-25 01:30:30 +02:00
Emmanuel Giner LCT
4257399ca9 Compatibility with EZFIO v1.6.0 2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT
9ba571a910 removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323 added general svd for new mo 2019-10-24 13:44:40 +02:00
Emmanuel Giner
7793832613 tunning the neworbs 2019-10-23 02:50:11 +02:00
Emmanuel Giner
99a3071489 the casscf adapts 2019-10-23 02:42:17 +02:00
eginer
b7992a11a9 working ... 2019-10-23 00:11:55 +02:00
eginer
0b6bc9abc1 not much of improvements ... 2019-10-22 20:22:54 +02:00
eginer
713ef176a1 natural orbitals of the super_ci works 2019-10-22 20:00:19 +02:00
eginer
ecc9faa0b9 super_ci density matrix seems to work 2019-10-22 19:39:49 +02:00
eginer
c518296711 Merge branch 'casscf_good' into features_casscf 2019-10-22 19:01:44 +02:00
eginer
4c69e8fd00 modified core_inact dimension 2019-10-22 19:01:31 +02:00
eginer
fb73acf38d super_ci dm not working 2019-10-22 18:56:26 +02:00
eginer
d1145b48db added swap_orb.irp.f 2019-10-22 14:18:25 +02:00
eginer
9c1932eb04 fixed casscf 2019-10-21 19:35:08 +02:00
eginer
6a41ec1da4 casscf really good 2019-10-21 19:19:26 +02:00
Emmanuel Giner LCT
37a295eec1 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-10-21 17:33:04 +02:00
Emmanuel Giner LCT
68fa6c332e minor modifs 2019-10-21 17:32:38 +02:00
Anthony Scemama
cebc19a601
Merge Master (#69) 
* Changed native into SSE4.2 in gfortran.cfg

* Fixed rm opam_installer

* Fix configure

* Improving scaling of pt2 with network

* Router/dealer in qp_tunnel

* Reduced size of qp2.png

* Exclude temp files in tar

* Introduce NO_CACHE in configure for daily test

* Faster determinants in OCaml

* We always give max 10k dets in qp_edit. Read-only if more

* Fixed save_natorb

* Fixing bug in qp_edit

* Comments

* Biblio (#61)

* Biblio (#62)

* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* Checking number of electrons in MOs

* Biblio (#64)

* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* 2 papers

* Fixed 6-31G and quickstart (#65)

* Fixed 6-31 basis sets

* Bug in quickstart

* Biblio (#66)

* Bugfix (#67)

* Fixing opam installation

* Fixed 6-31 basis sets

* Bug in quickstart

* Use irpf90 v1.7.6

* Fix IRPF90 Path
 2019-10-21 16:45:00 +02:00
Anthony Scemama
af01bbe2d5
Merge branch 'dev-lct' into master 2019-10-21 15:06:09 +02:00
Emmanuel Giner LCT
bfe52ed56f fixed bug in HF_exchange 2019-09-26 17:03:47 +02:00
Emmanuel Giner LCT
c8cd161162 trying to fix the casscf 2019-09-18 13:55:16 +02:00
Emmanuel Giner LCT
2e32cd2267 changed some radiis for DFT 2019-08-30 20:00:29 +02:00
Emmanuel Giner LCT
879a83f1f7 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-08-30 16:31:17 +02:00
Emmanuel Giner LCT
bee191ee28 working on casscf 2019-08-30 16:30:50 +02:00
Anthony Scemama
4a5806a642 Comments 2019-08-26 23:12:31 +02:00
Anthony Scemama
cc2e58448e Fixed save_natorb 2019-08-23 15:52:10 +02:00
Anthony Scemama
d1c0d179dc We always give max 10k dets in qp_edit. Read-only if more 2019-08-22 19:43:34 +02:00
Anthony Scemama
00f7397a47 Faster determinants in OCaml 2019-08-22 01:03:08 +02:00
Anthony Scemama
0950d03f09 Improving scaling of pt2 with network 2019-07-31 20:56:00 +02:00
Anthony Scemama
3a6e9b7a05 Merge branch 'dev' into casscf 2019-07-24 13:19:20 +02:00
Anthony Scemama
d8e28e4106 Merge branch 'dev' into dev-lct 2019-07-24 13:18:47 +02:00
Anthony Scemama
133a05c683 Merge branch 'dev' into dev-lcpq 2019-07-24 13:18:23 +02:00
Anthony Scemama
2db0173057 Merge branch 'master' into dev 2019-07-24 13:17:04 +02:00
Anthony Scemama
bf96d8c0c8 Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
Emmanuel Giner LCT
dfd5f25af7 put the openmp 2rdm 2019-07-16 19:51:53 +02:00
Emmanuel Giner LCT
33b38b5d78 fixed generators problem for cisd in casscf 2019-07-15 15:47:48 +02:00
Anthony Scemama
edd2276b75 Fixed usleep 2019-07-09 17:33:44 +02:00
Anthony Scemama
1120d572fa Cleaning allocation of string 2019-07-09 17:18:05 +02:00
Anthony Scemama
d9a88399d1 Merge branch 'master' into dev 2019-07-09 17:15:41 +02:00
Anthony Scemama
e0b06889c8 Cleaning 2019-07-09 17:15:30 +02:00
Anthony Scemama
3763767f77 Fix bug with deterministic PT2 2019-07-09 13:40:06 +02:00
Emmanuel Giner
e7834fa7c5 beginning to make work 2019-07-08 13:13:48 +02:00
Anthony Scemama
3f69f95275 Optimized Hessian 2019-07-06 02:17:07 +02:00
Anthony Scemama
970fd8837a OpenMP in Hessian 2019-07-06 01:04:50 +02:00
Anthony Scemama
a744bc30d4 Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
Anthony Scemama
0336738109 Working on fast integrals 2019-07-05 18:50:22 +02:00
Emmanuel Giner
53eb7f5531 compiles 2019-07-05 15:48:31 +02:00
Emmanuel Giner
b1c7c121b2 working on pert rdms 2019-07-05 15:39:27 +02:00
Emmanuel Giner
25b20651ba fixed compilation bugs 2019-07-05 13:36:53 +02:00
Emmanuel Giner
fd118fcc75 beginning to compute perturbative rdm 2019-07-05 13:05:11 +02:00
Emmanuel Giner
62f82b03c0 OPENMP TWO-RDM 2019-07-05 10:31:02 +02:00
Emmanuel Giner
e3779e3c63 bug fixed in openmp 2 rdms 2019-07-04 18:04:43 +02:00
Emmanuel Giner
887afe97b4 two rdm seems to work with buffer, ready for openmp 2019-07-04 17:34:56 +02:00
Emmanuel Giner
59aaf3806d the alpha/beta single work 2019-07-04 16:43:08 +02:00
Emmanuel Giner
919662ee0b beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00
Emmanuel Giner
a599079240 Merge branch 'casscf' into dev-lct 2019-07-04 14:28:34 +02:00
Emmanuel Giner LCT
55286d7889 improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
Anthony Scemama
932befb2bb Properly ordered natural MOs 2019-07-04 00:22:44 +02:00
Anthony Scemama
62ef1526a2 OpenMP in bielec construction 2019-07-03 21:48:01 +02:00
Anthony Scemama
721f5a662b OpenMP in 4idx 2019-07-03 21:38:40 +02:00
Anthony Scemama
1018c686a9 dgemm 2019-07-03 20:34:09 +02:00
Anthony Scemama
21dc0f5380 dgemm 2019-07-03 08:58:30 +02:00
Anthony Scemama
0c2bf90cc5 DGEMM in 4-idx natorb 2019-07-03 01:08:48 +02:00
Anthony Scemama
05df77ddb8 Fixed previous commit 2019-07-02 23:30:36 +02:00
Anthony Scemama
1db247b27e n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00
Anthony Scemama
e69b2d6b25 Cleaning in bitmasks 2019-07-02 13:13:40 +02:00
Emmanuel Giner LCT
c6e59030de all states 2rdm work 2019-07-02 08:55:51 +02:00
Emmanuel Giner LCT
7df2c2a20c trying to do stuffs in multi state rdms 2019-07-01 18:30:23 +02:00
Emmanuel Giner LCT
39da8cad5b renamed two-rdm for explicit separation between all states and state average 2019-07-01 17:49:31 +02:00
Emmanuel Giner LCT
18ef6ab116 adding all states routines properly 2019-07-01 17:33:11 +02:00
Anthony Scemama
e42a4d8fc5 Minor changes 2019-07-01 17:20:09 +02:00
Emmanuel Giner LCT
3abbef9364 Merge remote-tracking branch 'origin/casscf' into dev-lct 2019-07-01 15:32:50 +02:00
Emmanuel Giner LCT
81e9590f86 added some missing files 2019-07-01 15:30:40 +02:00
Emmanuel Giner
3c9728be99 comments 2019-06-29 17:34:20 +02:00
Emmanuel Giner
57eabff675 added documentation for the two-rdm 2019-06-29 17:29:32 +02:00
Emmanuel Giner
78fe995f55 getting there with active orbitals 2019-06-28 20:45:07 +02:00
eginer
de7e1f7095 added test for energy 2019-06-28 16:51:16 +02:00
eginer
c90c49b56c beginning to do it directly in physicist 2019-06-28 15:55:32 +02:00
eginer
e9724fa8c7 beginning to work on general routine for 2rdm 2019-06-28 15:17:04 +02:00
Anthony Scemama
4445ac6c60 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-28 01:16:12 +02:00
Anthony Scemama
d742bdd655 Cleaning 2019-06-28 00:06:51 +02:00
Anthony Scemama
a4d2e39978 Minor fix 2019-06-28 00:04:12 +02:00
Anthony Scemama
ae3a4929b6 Using fast 2RDM s 2019-06-27 23:59:21 +02:00
Anthony Scemama
82bbf95fea Fixed small bugs 2019-06-27 23:46:30 +02:00