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0be3f16c36
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Merge branch 'master' into casscf
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2019-08-19 20:14:26 +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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dad72314de
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Merge branch 'dev' into casscf
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2019-07-26 12:41:27 +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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3a6e9b7a05
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Merge branch 'dev' into casscf
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2019-07-24 13:19:20 +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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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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3f69f95275
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Optimized Hessian
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2019-07-06 02:17:07 +02:00 |
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970fd8837a
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OpenMP in Hessian
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2019-07-06 01:04:50 +02:00 |
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a744bc30d4
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Fast 4-idx transformation
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2019-07-05 23:54:08 +02:00 |
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0336738109
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Working on fast integrals
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2019-07-05 18:50:22 +02:00 |
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932befb2bb
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Properly ordered natural MOs
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2019-07-04 00:22:44 +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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3967b197fa
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Biblio
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2019-07-03 08:29:59 +02:00 |
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0c2bf90cc5
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DGEMM in 4-idx natorb
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2019-07-03 01:08:48 +02:00 |
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05df77ddb8
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Fixed previous commit
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2019-07-02 23:30:36 +02:00 |
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1db247b27e
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n_core -> n_core_inactive
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2019-07-02 22:52:47 +02:00 |
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e69b2d6b25
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Cleaning in bitmasks
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2019-07-02 13:13:40 +02:00 |
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e42a4d8fc5
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Minor changes
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2019-07-01 17:20:09 +02:00 |
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cfaa8be875
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Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
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2019-07-01 16:31:54 +02:00 |
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d9b9190c06
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Merge branch 'dev' into casscf
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2019-07-01 12:15:23 +02:00 |
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4f7eefccfd
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-07-01 12:15:04 +02:00 |
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2794b889d5
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Fixed travis
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2019-07-01 12:14:52 +02:00 |
|
Emmanuel Giner
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3c9728be99
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comments
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2019-06-29 17:34:20 +02:00 |
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Emmanuel Giner
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57eabff675
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added documentation for the two-rdm
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2019-06-29 17:29:32 +02:00 |
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Emmanuel Giner
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78fe995f55
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getting there with active orbitals
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2019-06-28 20:45:07 +02:00 |
|
eginer
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de7e1f7095
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added test for energy
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2019-06-28 16:51:16 +02:00 |
|
eginer
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c90c49b56c
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beginning to do it directly in physicist
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2019-06-28 15:55:32 +02:00 |
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eginer
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e9724fa8c7
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beginning to work on general routine for 2rdm
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2019-06-28 15:17:04 +02:00 |
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