Thomas Applencourt
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951a4e35e0
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CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module
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2015-03-31 09:33:16 +02:00 |
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42dacb1405
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Removed input_cis.ml
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2015-01-19 16:41:21 +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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be4baee2e8
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Now ocaml compiles again
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2014-11-12 21:58:13 +01:00 |
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57b3a7702b
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Determinants are read from rst file
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2014-11-03 15:37:02 +01:00 |
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90ccf82824
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Print ao symmetries
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2014-10-31 23:05:41 +01:00 |
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39a8d4101f
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Added read rst for Full-CI/Hartree-Fock.ml
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2014-10-31 22:21:38 +01:00 |
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a292070721
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Added read rst for Hartree-Fock.ml
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2014-10-31 22:19:39 +01:00 |
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e476d845f5
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Input_electrons.ml reads rst
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2014-10-31 19:33:29 +01:00 |
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dc29b0144c
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Input_cisd_sc2 reads rst
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2014-10-31 19:26:27 +01:00 |
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c84c7c3054
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Input.Bielec_integrals reads rst
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2014-10-31 19:23:44 +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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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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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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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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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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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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