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4bae97159b
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Improved setup_environment.sh
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2014-10-29 22:25:30 +01:00 |
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c65f93c67c
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Simplified tests
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2014-10-29 22:16:40 +01:00 |
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beb5e55481
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Introduces Rst_string type
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2014-10-29 22:13:03 +01:00 |
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62d3de35a2
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Printing of xyz in qp_edit
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2014-10-29 18:55:31 +01:00 |
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23695b4edb
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pretty printing of MOs
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2014-10-29 16:56:16 +01:00 |
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b45b950717
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Printing determinants with Nint > 1
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2014-10-29 00:50:59 +01:00 |
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b74a8f1035
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Working on qp_edit
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2014-10-29 00:12:45 +01:00 |
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b983563551
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Corrected S^2 eigenfunction bug
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2014-10-28 17:56:29 +01:00 |
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82a285774c
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Bug in psi_det N_det psi_coef
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2014-10-28 17:16:51 +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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523793d39f
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
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dc9864e54f
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Forgot To_md5.ml in previous commits
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2014-10-27 22:00:36 +01:00 |
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adadc45efa
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Added lock on selection buffer
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2014-10-27 15:33:22 +01:00 |
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f95fee22bf
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Checking map_integrals.irp.f
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2014-10-27 12:40:30 +01:00 |
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dbe4ecee18
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Prepare for documentation
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2014-10-27 01:23:04 +01:00 |
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ff30a9d501
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Cleaning
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2014-10-27 01:14:18 +01:00 |
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3fd80125e4
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
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6998c27b6e
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Improved AO basis printing
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2014-10-26 12:46:17 +01:00 |
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0a9de3c23a
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Added s-expressions (sexplib)
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2014-10-25 21:24:21 +02:00 |
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1d5b072775
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Removed active-virtual in qp_set_ddci
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2014-10-24 23:36:35 +02:00 |
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Manu
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4beca8f42d
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Starting work on DDCI
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2014-10-24 19:28:54 +02:00 |
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de9ad72f8b
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Bug in molecule creation corrected
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2014-10-24 12:43:23 +02:00 |
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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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8531d9c9a1
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Added Input_nuclei.ml
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2014-10-24 00:42:07 +02:00 |
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708698018d
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Added Input_mo_basis.ml
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2014-10-24 00:25:15 +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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Thomas Applencourt
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0cbf2dd102
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Merge branch 'master' of https://github.com/TApplencourt/quantum_package
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2014-10-23 19:06:46 +02:00 |
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6f745a6e25
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Corrected bugs in ocaml
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2014-10-23 14:42:14 +02:00 |
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Thomas APPLENCOURT
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ed977defac
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Write good format for the ezfio mo_classif
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2014-10-22 09:59:50 +02:00 |
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9100309e12
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-10-22 00:12:32 +02:00 |
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abb8967d63
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Added Input_hartree_fock.ml
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2014-10-22 00:12:23 +02:00 |
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ede29e4284
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Added Input_full_ci.ml
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2014-10-21 23:32:47 +02:00 |
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64022d88d7
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Added Input_electrons.ml
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2014-10-21 23:23:37 +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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Anthony Scemama
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3c2bb87d1e
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Merge pull request #14 from TApplencourt/master
Remove one useless if in N_det
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2014-10-21 20:31:16 +02:00 |
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Thomas APPLENCOURT
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410f564a04
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Remove one useless if in N_det
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2014-10-21 09:40:46 +02:00 |
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7f76f8e2c6
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Added Input_determinants.ml
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2014-10-20 12:19:12 +02:00 |
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b07365c52f
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Added Input_cis.ml
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2014-10-18 23:18:54 +02:00 |
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161e54ad15
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Working on ocaml input
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2014-10-18 00:10:25 +02:00 |
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844553e9e2
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Added bielec_integrals input in ocaml
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2014-10-17 22:25:45 +02:00 |
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fea8dfd891
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Updated save_for_qmcchem (mo_classif)
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2014-10-17 15:07:07 +02:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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f79d6dd622
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Optimized provides in if statements
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2014-10-15 15:19:34 +02:00 |
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8343697d6f
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Removed touch in copy_H_apply_buffer_to_wf
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2014-10-15 14:06:47 +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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