cebc19a601
Merge Master ( #69 )
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* 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
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
a65e4d07a3
Merge
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* master: (3 commits)
Optimized qp_edit -n (#60 )
Fix spurious EOF
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2019-08-21 16:40:07 +02:00
bdb819f389
Merge
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* master: (3 commits)
Optimized qp_edit -n (#60 )
Fix spurious EOF
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2019-08-21 16:40:00 +02:00
6148624fe7
Optimized qp_edit -n ( #60 )
2019-08-21 16:29:23 +02:00
Thomas Applencourt
8b14e190a9
Fix spurious EOF
2019-08-20 01:12:05 +02:00
f14bd1bc6f
Merge branch 'master' into dev-lct
2019-08-19 20:18:18 +02:00
f4f75509db
Biblio ( #58 )
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* Update biblio
* Update paper
* Journal missing in research.bib
2019-08-19 20:16:33 +02:00
0be3f16c36
Merge branch 'master' into casscf
2019-08-19 20:14:26 +02:00
fcade8c8f7
Fixed installation issues with OPAM
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* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fixing opam installation
* Introduce NO_CACHE in configure for daily test
2019-08-19 20:11:39 +02:00
cd2b606daa
Biblio ( #57 )
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* Update biblio
* Update paper
2019-08-19 18:57:43 +02:00
b65400c544
Update biblio ( #55 )
2019-08-19 13:14:01 +02:00
dad72314de
Merge branch 'dev' into casscf
2019-07-26 12:41:27 +02:00
e5825418a5
Merge branch 'dev' into dev-lct
2019-07-26 12:41:16 +02:00
e498c21268
Merge branch 'master' into dev
2019-07-26 12:40:59 +02:00
faaba29eb7
Fix rm opam_installer.sh ( #53 )
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* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
2019-07-26 12:39:58 +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
2db0173057
Merge branch 'master' into dev
2019-07-24 13:17:04 +02:00
ff3e5b2ac1
Force opam installation with OCaml 4.7.1
2019-07-24 13:05:12 +02:00
2e86462070
Update README.md
2019-07-24 12:56:45 +02:00
861aed9dd4
Update GITHUB.md
2019-07-24 12:40:05 +02:00
2f89be4ee9
Fixing travis
2019-07-24 12:33:08 +02:00
0007455846
Fixing travis
2019-07-24 10:27:39 +02:00
be6c9b533e
Fixing travis
2019-07-24 09:36:51 +02:00
c405dc99d3
Fixing travis
2019-07-24 09:07:49 +02:00
4e58fe7576
Typo
2019-07-24 08:12:22 +02:00
a8dbea61d3
Fixed opam installation
2019-07-24 08:11:17 +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
a6c95879de
Merge pull request #50 from QuantumPackage/bugfix
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Fix bug with deterministic PT2
2019-07-09 14:34:11 +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
