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1,279 Commits 6 Branches 5 Tags 93 MiB
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Author SHA1 Message Date
Anthony Scemama
3f8f8da2ae Added VDZ basis set 2014-10-27 22:19:48 +01:00
Anthony Scemama
523793d39f If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir 2014-10-27 22:08:45 +01:00
Anthony Scemama
dc9864e54f Forgot To_md5.ml in previous commits 2014-10-27 22:00:36 +01:00
Anthony Scemama
adadc45efa Added lock on selection buffer 2014-10-27 15:33:22 +01:00
Anthony Scemama
f95fee22bf Checking map_integrals.irp.f 2014-10-27 12:40:30 +01:00
Anthony Scemama
dbe4ecee18 Prepare for documentation 2014-10-27 01:23:04 +01:00
Anthony Scemama
ff30a9d501 Cleaning 2014-10-27 01:14:18 +01:00
Anthony Scemama
3fd80125e4 Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Anthony Scemama
6998c27b6e Improved AO basis printing 2014-10-26 12:46:17 +01:00
Anthony Scemama
0a9de3c23a Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Anthony Scemama
1d5b072775 Removed active-virtual in qp_set_ddci 2014-10-24 23:36:35 +02:00
Manu
4beca8f42d Starting work on DDCI 2014-10-24 19:28:54 +02:00
Anthony Scemama
de9ad72f8b Bug in molecule creation corrected 2014-10-24 12:43:23 +02:00
Anthony Scemama
0203b8cb71 Added ANO basis sets 2014-10-24 12:33:41 +02:00
Anthony Scemama
428bbdfe65 Merge pull request #16 from TApplencourt/master 
Now good basis file
 2014-10-24 11:29:55 +02:00
Thomas Applencourt
7f482ca95c Now good basis file 2014-10-24 10:58:30 +02:00
Anthony Scemama
8531d9c9a1 Added Input_nuclei.ml 2014-10-24 00:42:07 +02:00
Anthony Scemama
708698018d Added Input_mo_basis.ml 2014-10-24 00:25:15 +02:00
Anthony Scemama
11663c96da Improved setup scripts 2014-10-23 23:44:46 +02:00
Anthony Scemama
9b83d42ba7 Merge pull request #15 from TApplencourt/master 
Basis + Format mo_classif
 2014-10-23 22:51:20 +02:00
Anthony Scemama
5bbdbb6ec5 Improved setup scripts to auto-install curl and m4 2014-10-23 22:40:21 +02:00
Thomas Applencourt
7613956051 Basis name corection 2014-10-23 19:10:19 +02:00
Thomas Applencourt
0cbf2dd102 Merge branch 'master' of https://github.com/TApplencourt/quantum_package 2014-10-23 19:06:46 +02:00
Anthony Scemama
6f745a6e25 Corrected bugs in ocaml 2014-10-23 14:42:14 +02:00
Thomas APPLENCOURT
ed977defac Write good format for the ezfio mo_classif 2014-10-22 09:59:50 +02:00
Anthony Scemama
9100309e12 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-10-22 00:12:32 +02:00
Anthony Scemama
abb8967d63 Added Input_hartree_fock.ml 2014-10-22 00:12:23 +02:00
Anthony Scemama
ede29e4284 Added Input_full_ci.ml 2014-10-21 23:32:47 +02:00
Anthony Scemama
64022d88d7 Added Input_electrons.ml 2014-10-21 23:23:37 +02:00
Anthony Scemama
c1cbf80080 Input_cisd_sc2.ml 2014-10-21 22:18:57 +02:00
Anthony Scemama
3c2bb87d1e Merge pull request #14 from TApplencourt/master 
Remove one useless if in N_det
 2014-10-21 20:31:16 +02:00
Thomas APPLENCOURT
410f564a04 Remove one useless if in N_det 2014-10-21 09:40:46 +02:00
Anthony Scemama
7f76f8e2c6 Added Input_determinants.ml 2014-10-20 12:19:12 +02:00
Anthony Scemama
b07365c52f Added Input_cis.ml 2014-10-18 23:18:54 +02:00
Anthony Scemama
161e54ad15 Working on ocaml input 2014-10-18 00:10:25 +02:00
Anthony Scemama
844553e9e2 Added bielec_integrals input in ocaml 2014-10-17 22:25:45 +02:00
Anthony Scemama
fea8dfd891 Updated save_for_qmcchem (mo_classif) 2014-10-17 15:07:07 +02:00
Anthony Scemama
fd5f3dfcff Logfactorial for binom 2014-10-16 23:13:38 +02:00
Anthony Scemama
f79d6dd622 Optimized provides in if statements 2014-10-15 15:19:34 +02:00
Anthony Scemama
8343697d6f Removed touch in copy_H_apply_buffer_to_wf 2014-10-15 14:06:47 +02:00
Anthony Scemama
85709d2fd4 Eigenstate of S^2 OK 2014-10-15 10:08:00 +02:00
Anthony Scemama
5119450119 Accelerated openmp selection 2014-10-14 17:30:30 +02:00
Anthony Scemama
f18f96e76e Integrals AO not recalcaulated if not necessary 2014-10-10 14:59:03 +02:00
Anthony Scemama
72e59ec688 Improved makefile 2014-10-10 00:33:32 +02:00
Anthony Scemama
12d6f6a568 Added ocaml qp_run 2014-10-10 00:26:49 +02:00
Anthony Scemama
c1d8e6d29a Corrected bug when reading basis set 2014-10-09 12:26:17 +02:00
Anthony Scemama
6eaadc9b0c Update create_ezfio_fom_xyz to add basis set name 2014-10-09 10:47:08 +02:00
Anthony Scemama
72c8a93249 Corrected NEEDED_MODULES 2014-10-09 10:36:29 +02:00
Anthony Scemama
1f17af5306 NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs 2014-10-08 23:24:55 +02:00
Anthony Scemama
0ee2a47d2e Improved qpackage command 2014-10-08 23:06:47 +02:00