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2,809 Commits 6 Branches 5 Tags 93 MiB
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Author SHA1 Message Date
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
Anthony Scemama
692eba018d Options n_states_diag in ezfio corrected 2014-10-08 13:14:51 +02:00
Anthony Scemama
66abccfdfb Bug in bitlist order corrected 2014-10-08 13:00:25 +02:00
Anthony Scemama
655c0ad737 setup_environment.sh 2014-10-08 12:13:07 +02:00
Anthony Scemama
45d9331cd7 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-10-08 12:00:45 +02:00
Anthony Scemama
80956939a0 Added basis sets 2014-10-08 09:31:59 +02:00
Anthony Scemama
e7b81a11de Added qp_print.ml 2014-10-07 19:33:11 +02:00
Manu
590cc9574b Working on S^2 2014-10-07 16:23:19 +02:00
Manu
5e7644e166 Bug in setup_environment corrected 2014-10-07 16:22:07 +02:00
Manu
168335cfdc Merge branch 'master' of github.com:LCPQ/quantum_package 2014-10-07 15:26:40 +02:00
Anthony Scemama
5d72e3d4ff Ocaml setup environment 2014-10-07 15:25:21 +02:00
Anthony Scemama
287a2b1ef3 Added ocaml/opam install in setup_environment.sh 2014-10-07 14:45:44 +02:00
Manu
8718f5fd35 minor changes 2014-10-06 15:49:16 +02:00
Anthony Scemama
0a8ebcfbd3 Test fock orb 2014-10-04 09:28:35 +02:00
Anthony Scemama
34d81fc372 MO to AO and AO to MO subroutines 2014-10-03 15:24:04 +02:00
Anthony Scemama
9a439a25ac Added progress bar 2014-10-02 01:06:13 +02:00
Anthony Scemama
444c45a06b Forgot file 2014-10-01 21:00:57 +02:00
Anthony Scemama
3cc8fca451 Fixed issue #12 2014-09-29 20:36:48 +02:00
Anthony Scemama
609cc1b7a4 Accelerated AO integrals 2014-09-26 19:17:00 +02:00
Anthony Scemama
9485610d5d Vector aligned accelerates AO integrals 2014-09-26 14:52:27 +02:00
Anthony Scemama
79457c87fb 15% acceleration in AOs 2014-09-26 14:35:39 +02:00