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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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5119450119
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Accelerated openmp selection
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2014-10-14 17:30:30 +02:00 |
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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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72e59ec688
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Improved makefile
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2014-10-10 00:33:32 +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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c1d8e6d29a
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Corrected bug when reading basis set
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2014-10-09 12:26:17 +02:00 |
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6eaadc9b0c
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Update create_ezfio_fom_xyz to add basis set name
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2014-10-09 10:47:08 +02:00 |
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Anthony Scemama
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72c8a93249
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Corrected NEEDED_MODULES
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2014-10-09 10:36:29 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +02:00 |
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692eba018d
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Options n_states_diag in ezfio corrected
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2014-10-08 13:14:51 +02:00 |
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66abccfdfb
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Bug in bitlist order corrected
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2014-10-08 13:00:25 +02:00 |
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655c0ad737
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setup_environment.sh
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2014-10-08 12:13:07 +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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e7b81a11de
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Added qp_print.ml
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2014-10-07 19:33:11 +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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