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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45d9331cd7
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-10-08 12:00:45 +02:00 |
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80956939a0
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Added basis sets
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2014-10-08 09:31:59 +02:00 |
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Manu
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590cc9574b
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Working on S^2
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2014-10-07 16:23:19 +02:00 |
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466fb8eb50
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Safer thresholds in integrals
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2014-09-22 22:00:42 +02:00 |
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17c71c3162
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Selectors and generators default -> 0.999 of norm
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2014-09-06 01:04:48 +02:00 |
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563a8bea4d
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Added xyz types in symmetry (ocaml)
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2014-08-27 16:38:13 +02:00 |
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7c8a66c6e9
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Added cc-pVDZ basis set and periodic table data
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2014-08-13 16:00:52 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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2f3c451a4e
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Updated input files with atom labels
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2014-04-11 01:56:30 +02:00 |
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7ed4489fe1
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Tests more general
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2014-04-07 22:47:34 +02:00 |
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346731bddc
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Renamed test inputs
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2014-04-07 15:18:11 +02:00 |
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de6af26a8b
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Makefile in data/inputs corrected
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2014-04-07 09:21:53 +02:00 |
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550547e54b
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Added checked inputs for tests.
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2014-04-07 00:39:18 +02:00 |
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796394d798
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Bugs in unarchive EZFIO
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2014-04-05 01:07:42 +02:00 |
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99b4de3939
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Archive and unarchive EZFIO input files works
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2014-04-04 01:34:33 +02:00 |
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c7768ba335
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Added MD5 archive script for test input files
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2014-04-03 17:43:50 +02:00 |
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01aae7bf4d
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Added README.rst in all directories
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2014-04-03 16:23:27 +02:00 |
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