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
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
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
4a5806a642
Comments
2019-08-26 23:12:31 +02:00
cc2e58448e
Fixed save_natorb
2019-08-23 15:52:10 +02:00
d1c0d179dc
We always give max 10k dets in qp_edit. Read-only if more
2019-08-22 19:43:34 +02:00
00f7397a47
Faster determinants in OCaml
2019-08-22 01:03:08 +02:00
0950d03f09
Improving scaling of pt2 with network
2019-07-31 20:56:00 +02:00
3a6e9b7a05
Merge branch 'dev' into casscf
2019-07-24 13:19:20 +02:00
d8e28e4106
Merge branch 'dev' into dev-lct
2019-07-24 13:18:47 +02:00
133a05c683
Merge branch 'dev' into dev-lcpq
2019-07-24 13:18:23 +02:00
2db0173057
Merge branch 'master' into dev
2019-07-24 13:17:04 +02:00
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
edd2276b75
Fixed usleep
2019-07-09 17:33:44 +02:00
1120d572fa
Cleaning allocation of string
2019-07-09 17:18:05 +02:00
d9a88399d1
Merge branch 'master' into dev
2019-07-09 17:15:41 +02:00
e0b06889c8
Cleaning
2019-07-09 17:15:30 +02:00
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
3f69f95275
Optimized Hessian
2019-07-06 02:17:07 +02:00
970fd8837a
OpenMP in Hessian
2019-07-06 01:04:50 +02:00
a744bc30d4
Fast 4-idx transformation
2019-07-05 23:54:08 +02:00
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
932befb2bb
Properly ordered natural MOs
2019-07-04 00:22:44 +02:00
62ef1526a2
OpenMP in bielec construction
2019-07-03 21:48:01 +02:00
721f5a662b
OpenMP in 4idx
2019-07-03 21:38:40 +02:00
1018c686a9
dgemm
2019-07-03 20:34:09 +02:00
21dc0f5380
dgemm
2019-07-03 08:58:30 +02:00
0c2bf90cc5
DGEMM in 4-idx natorb
2019-07-03 01:08:48 +02:00
05df77ddb8
Fixed previous commit
2019-07-02 23:30:36 +02:00
1db247b27e
n_core -> n_core_inactive
2019-07-02 22:52:47 +02:00
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
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
4445ac6c60
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
2019-06-28 01:16:12 +02:00
d742bdd655
Cleaning
2019-06-28 00:06:51 +02:00
a4d2e39978
Minor fix
2019-06-28 00:04:12 +02:00
ae3a4929b6
Using fast 2RDM s
2019-06-27 23:59:21 +02:00
82bbf95fea
Fixed small bugs
2019-06-27 23:46:30 +02:00
92e44f53ba
Fixed small bugs
2019-06-27 23:06:35 +02:00
3e38912dcb
indentation
2019-06-27 22:52:32 +02:00
Emmanuel Giner
9bb66d5b3a
added the RDMS
2019-06-27 18:23:28 +02:00
2ef517488c
Optimized 1rdm
2019-06-26 01:43:16 +02:00
a128c20afa
CASSCF works
2019-06-26 00:58:17 +02:00
5902f3231e
Cleaned neworbs
2019-06-26 00:23:23 +02:00
6531181316
More cleaning
2019-06-25 19:10:50 +02:00
26be853c18
Cleaning
2019-06-25 18:53:48 +02:00
328ab2dadf
All programs merged. Iterations not working
2019-06-24 17:03:27 +02:00
d29f82c080
CAS-CI and wdens merged
2019-06-24 16:42:16 +02:00
33f070ab04
CAS-CI works
2019-06-24 15:37:09 +02:00
2f340f4841
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
03003690ed
Documentation
2019-06-21 12:08:58 +02:00
e6eb789ab3
Dev lcpq ( #49 )
...
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
2019-06-17 17:12:17 -05:00
72f920e111
Update do_single_excitation
2019-06-17 19:21:01 +02:00
Emmanuel Giner LCT
a035f42c76
modified scan
2019-06-17 11:59:19 +02:00
