LCPQ/quantum_package
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836 Commits 6 Branches 5 Tags 93 MiB
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152 Commits

Author SHA1 Message Date
Thomas Applencourt
93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt
abbcb3195a Change global variable 2015-06-18 11:11:14 +02:00
Anthony Scemama
96a16cc46e Little changes 2015-06-11 16:25:35 +02:00
Anthony Scemama
0a72c3af4c Minor changes 2015-06-09 11:15:56 +02:00
Thomas Applencourt
f35b20d7f4 Fix ocaml #8 2015-06-08 18:16:28 +02:00
Thomas Applencourt
e259962e35 Try to debug 2015-06-08 15:16:28 +02:00
Thomas Applencourt
e99034d3f9 Try to merge... 2015-06-03 14:03:11 +02:00
Thomas Applencourt
985592ad89 Fix ocaml makefile 2015-06-03 13:23:10 +02:00
Thomas Applencourt
1ef8ff12fd Corrent create_executables_list.sh path 2015-06-03 12:03:12 +02:00
Thomas Applencourt
8bf723dcfc Mega cleaning. 2015-06-02 18:17:59 +02:00
Thomas Applencourt
7396f2985f Modify some file 2015-06-02 15:47:24 +02:00
Thomas Applencourt
dff2d2f8fa Fix for travis (add Read_compilation) 2015-05-26 16:09:09 +02:00
Thomas Applencourt
7f6a006881 Fix issue when needed module is empty and beter rule for ocaml 2015-05-26 10:13:27 +02:00
Thomas Applencourt
47b8ca4873 Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary! 2015-05-25 18:40:20 +02:00
Anthony Scemama
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Anthony Scemama
92209e7df9 -p option for pseudos OK 2015-05-04 20:23:06 +02:00
Anthony Scemama
8fab38fcc0 InteRgrals corrected 2015-05-04 20:19:59 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
ae4bc3d71b Don't use pseudo by default 2015-05-02 15:14:50 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +02:00
Anthony Scemama
14d59648af Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Thomas Applencourt
2090015c61 Merge pull request #10 from TApplencourt/master 
Merge with master
 2015-04-21 18:00:32 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt
70de4546b8 Merge pull request #8 from TApplencourt/master 
Merge
 2015-04-13 13:44:22 +02:00
Thomas Applencourt
e740bfa8bc Fixing .gitignore 2015-04-13 13:19:54 +02:00
Thomas Applencourt
6958490a02 Merge 2015-04-10 18:10:03 +02:00
Thomas Applencourt
1abca0aa68 Trying to merge 2015-04-10 18:05:47 +02:00
Anthony Scemama
9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
Thomas Applencourt
11c0013992 Autobuild qp_edit.ml 2015-04-02 14:46:24 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
Thomas Applencourt
2c0480fcd8 Ocaml generator need l_ezfio_name and not l_provider 2015-03-31 11:14:45 +02:00
Thomas Applencourt
951a4e35e0 CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module 2015-03-31 09:33:16 +02:00
Thomas Applencourt
e9665c276c Add cisd_sc2_selected to qp_edit 2015-03-30 17:56:17 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt
53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Thomas Applencourt
1cb8a7bdd9 Remove 2015-03-30 10:48:52 +02:00
Thomas Applencourt
94b0209b01 I guess with Input_full_ci is beter... 2015-03-30 10:38:13 +02:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Anthony Scemama
ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Thomas Applencourt
94e06e2a5b Ocaml default on multiple files 2015-03-26 18:24:40 +01:00
Anthony Scemama
ded78166db Corrected ocaml makefile 2015-03-26 02:03:01 +01:00
Anthony Scemama
a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
Anthony Scemama
a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
Anthony Scemama
a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Anthony Scemama
b358afb610 Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Anthony Scemama
e37bc2c15f Added -c option in qp_edit to only check input. 2015-02-23 14:26:12 +01:00