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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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2127503405
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added tests for all_1h_1p
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2016-02-16 12:34:04 +01:00 |
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8a5585c4be
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
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2016-01-26 14:43:09 +01:00 |
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6281d6b658
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Added basis sets as text files.
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2016-01-25 23:38:07 +01:00 |
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4696e3d5a9
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Pseudo in OCaml
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2016-01-25 15:44:15 +01:00 |
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TApplencourt
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d8fa797cf8
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Add basis set in qp
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2016-01-14 15:17:57 +01:00 |
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Thomas Applencourt
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e6e78a521c
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installation zlib OK
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2015-06-08 20:46:36 +02:00 |
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Thomas Applencourt
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4ce217a354
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n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
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2015-05-12 15:14:54 +02:00 |
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Thomas Applencourt
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dcd4017cb9
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Fix conflict
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2015-04-20 16:08:19 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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78d42e2455
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Add ezfio_dir to optional keyword in EZFIO.cfg
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2015-04-20 09:48:38 +02:00 |
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Thomas Applencourt
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db558258b2
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Remove WILL be DELETED and change ezfio_with_default in concequance
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2015-04-20 09:11:12 +02:00 |
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030c89b957
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Solved True/true problem
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2015-04-19 16:45:31 +02:00 |
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7d7626df53
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Cleaning
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2015-04-10 19:32:35 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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dcd9310033
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Solved problem with lowercases
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2015-04-07 10:50:37 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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274f2752d0
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Add gitignore to ezfio_default for filter generated file
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2015-03-31 11:59:47 +02:00 |
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Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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Thomas Applencourt
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53f473cfae
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Add EZFIO.cfg to Hartree_fock
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2015-03-30 11:17:09 +02:00 |
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Thomas Applencourt
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ba190353e8
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ei_handler now handle ezfio_default
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2015-03-27 17:25:57 +01:00 |
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Thomas Applencourt
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f55e5cf88f
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with the default_file is beter
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2015-03-26 20:32:59 +01:00 |
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Thomas Applencourt
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94e06e2a5b
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Ocaml default on multiple files
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2015-03-26 18:24:40 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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5c957cf1f2
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Merged eginer-master
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2015-03-19 21:14:52 +01:00 |
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b7beac4557
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Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
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2015-02-23 12:37:43 +01:00 |
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4a470139d5
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Removed useless stuff in data (old input files)
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2015-01-15 16:44:55 +01:00 |
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0bd44eb5cc
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Installation of a static binary for curl
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2015-01-12 18:51:47 +01:00 |
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dbe5d038d7
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Forgot -p0 option to patch corrected
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2015-01-12 17:30:39 +01:00 |
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1e60e9c920
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Curl compiled by default with insecure SSL patch
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2015-01-12 17:24:10 +01:00 |
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1f9a128793
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Added EMSL_local in qp_create..
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2015-01-12 16:59:07 +01:00 |
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Manu
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7f6e33b9be
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-07 18:05:09 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
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2014-12-26 00:17:34 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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e2de943f6c
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Added qp_basis_clean.ml
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2014-12-11 00:54:19 +01:00 |
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0b40cf663a
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Improved qp_edit
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2014-11-27 23:05:26 +01:00 |
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Manu
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5a49f18d65
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Minor modifs
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2014-11-12 14:26:57 +01:00 |
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3f8f8da2ae
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Added VDZ basis set
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2014-10-27 22:19:48 +01:00 |
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0203b8cb71
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Added ANO basis sets
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2014-10-24 12:33:41 +02:00 |
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Anthony Scemama
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428bbdfe65
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Merge pull request #16 from TApplencourt/master
Now good basis file
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2014-10-24 11:29:55 +02:00 |
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Thomas Applencourt
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7f482ca95c
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Now good basis file
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2014-10-24 10:58:30 +02:00 |
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11663c96da
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Improved setup scripts
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2014-10-23 23:44:46 +02:00 |
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Anthony Scemama
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9b83d42ba7
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Merge pull request #15 from TApplencourt/master
Basis + Format mo_classif
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2014-10-23 22:51:20 +02:00 |
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5bbdbb6ec5
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Improved setup scripts to auto-install curl and m4
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2014-10-23 22:40:21 +02:00 |
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Thomas Applencourt
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7613956051
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Basis name corection
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2014-10-23 19:10:19 +02:00 |
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c1cbf80080
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Input_cisd_sc2.ml
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2014-10-21 22:18:57 +02:00 |
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85709d2fd4
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Eigenstate of S^2 OK
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2014-10-15 10:08:00 +02:00 |
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12d6f6a568
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Added ocaml qp_run
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2014-10-10 00:26:49 +02:00 |
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