Emmanuel Giner LCT
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2e32cd2267
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changed some radiis for DFT
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2019-08-30 20:00:29 +02:00 |
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Emmanuel Giner LCT
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879a83f1f7
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-08-30 16:31:17 +02:00 |
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Emmanuel Giner LCT
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bee191ee28
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working on casscf
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2019-08-30 16:30:50 +02:00 |
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a65e4d07a3
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Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
...
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2019-08-21 16:40:07 +02:00 |
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6148624fe7
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Optimized qp_edit -n (#60)
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2019-08-21 16:29:23 +02:00 |
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Thomas Applencourt
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8b14e190a9
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Fix spurious EOF
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2019-08-20 01:12:05 +02:00 |
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f14bd1bc6f
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Merge branch 'master' into dev-lct
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2019-08-19 20:18:18 +02:00 |
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f4f75509db
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Biblio (#58)
* Update biblio
* Update paper
* Journal missing in research.bib
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2019-08-19 20:16:33 +02:00 |
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fcade8c8f7
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Fixed installation issues with OPAM
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fixing opam installation
* Introduce NO_CACHE in configure for daily test
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2019-08-19 20:11:39 +02:00 |
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cd2b606daa
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Biblio (#57)
* Update biblio
* Update paper
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2019-08-19 18:57:43 +02:00 |
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b65400c544
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Update biblio (#55)
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2019-08-19 13:14:01 +02:00 |
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e5825418a5
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Merge branch 'dev' into dev-lct
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2019-07-26 12:41:16 +02:00 |
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e498c21268
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Merge branch 'master' into dev
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2019-07-26 12:40:59 +02:00 |
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faaba29eb7
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Fix rm opam_installer.sh (#53)
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
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2019-07-26 12:39:58 +02:00 |
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d8e28e4106
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Merge branch 'dev' into dev-lct
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2019-07-24 13:18:47 +02:00 |
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2db0173057
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Merge branch 'master' into dev
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2019-07-24 13:17:04 +02:00 |
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ff3e5b2ac1
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Force opam installation with OCaml 4.7.1
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2019-07-24 13:05:12 +02:00 |
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2e86462070
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Update README.md
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2019-07-24 12:56:45 +02:00 |
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861aed9dd4
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Update GITHUB.md
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2019-07-24 12:40:05 +02:00 |
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2f89be4ee9
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Fixing travis
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2019-07-24 12:33:08 +02:00 |
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0007455846
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Fixing travis
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2019-07-24 10:27:39 +02:00 |
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be6c9b533e
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Fixing travis
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2019-07-24 09:36:51 +02:00 |
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c405dc99d3
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Fixing travis
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2019-07-24 09:07:49 +02:00 |
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4e58fe7576
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Typo
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2019-07-24 08:12:22 +02:00 |
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a8dbea61d3
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Fixed opam installation
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2019-07-24 08:11:17 +02:00 |
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bf96d8c0c8
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Renamed disk_access_nuclear_repulsion
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2019-07-23 14:54:03 +02:00 |
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Emmanuel Giner LCT
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dfd5f25af7
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put the openmp 2rdm
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2019-07-16 19:51:53 +02:00 |
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Emmanuel Giner LCT
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33b38b5d78
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fixed generators problem for cisd in casscf
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2019-07-15 15:47:48 +02:00 |
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edd2276b75
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Fixed usleep
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2019-07-09 17:33:44 +02:00 |
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1120d572fa
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Cleaning allocation of string
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2019-07-09 17:18:05 +02:00 |
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d9a88399d1
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Merge branch 'master' into dev
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2019-07-09 17:15:41 +02:00 |
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e0b06889c8
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Cleaning
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2019-07-09 17:15:30 +02:00 |
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a6c95879de
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Merge pull request #50 from QuantumPackage/bugfix
Fix bug with deterministic PT2
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2019-07-09 14:34:11 +02:00 |
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3763767f77
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Fix bug with deterministic PT2
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2019-07-09 13:40:06 +02:00 |
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Emmanuel Giner
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e7834fa7c5
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beginning to make work
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2019-07-08 13:13:48 +02:00 |
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Emmanuel Giner
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53eb7f5531
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compiles
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2019-07-05 15:48:31 +02:00 |
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Emmanuel Giner
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b1c7c121b2
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working on pert rdms
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2019-07-05 15:39:27 +02:00 |
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Emmanuel Giner
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25b20651ba
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fixed compilation bugs
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2019-07-05 13:36:53 +02:00 |
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Emmanuel Giner
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fd118fcc75
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beginning to compute perturbative rdm
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2019-07-05 13:05:11 +02:00 |
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Emmanuel Giner
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62f82b03c0
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OPENMP TWO-RDM
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2019-07-05 10:31:02 +02:00 |
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Emmanuel Giner
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e3779e3c63
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bug fixed in openmp 2 rdms
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2019-07-04 18:04:43 +02:00 |
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Emmanuel Giner
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887afe97b4
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two rdm seems to work with buffer, ready for openmp
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2019-07-04 17:34:56 +02:00 |
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Emmanuel Giner
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59aaf3806d
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the alpha/beta single work
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2019-07-04 16:43:08 +02:00 |
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Emmanuel Giner
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919662ee0b
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beginning to rewrite two_rdm
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2019-07-04 16:16:57 +02:00 |
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Emmanuel Giner
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a599079240
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Merge branch 'casscf' into dev-lct
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2019-07-04 14:28:34 +02:00 |
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Emmanuel Giner LCT
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55286d7889
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improvement in casscf with CISD, CISDTQ and so on
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2019-07-04 00:40:02 +02:00 |
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62ef1526a2
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OpenMP in bielec construction
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2019-07-03 21:48:01 +02:00 |
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721f5a662b
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OpenMP in 4idx
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2019-07-03 21:38:40 +02:00 |
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1018c686a9
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dgemm
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2019-07-03 20:34:09 +02:00 |
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21dc0f5380
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dgemm
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2019-07-03 08:58:30 +02:00 |
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