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751 Commits 6 Branches 5 Tags 93 MiB
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751 Commits

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Author SHA1 Message Date
Anthony Scemama
18b038e06d Corrected little bugs 2015-04-01 13:22:00 +02:00
Thomas Applencourt
00be8bc06a precision for unit test set to 5.e-8 2015-03-31 13:41:20 +02:00
Thomas Applencourt
274f2752d0 Add gitignore to ezfio_default for filter generated file 2015-03-31 11:59:47 +02:00
Thomas Applencourt
855e839c35 '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:45:18 +02:00
Thomas Applencourt
ba805c3d8e '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:41:07 +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
0a8d393dbc BiInt => Bielec_integrals 2015-03-31 10:51:11 +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
Anthony Scemama
98da6c7a3e Merge pull request #2 from TApplencourt/master 
Add EZFIO.cfg
 2015-03-30 18:59:31 +02:00
Thomas Applencourt
e9665c276c Add cisd_sc2_selected to qp_edit 2015-03-30 17:56:17 +02:00
Thomas Applencourt
ac7490635a Add EZFIO.cfg to ezfio_generate_ocaml 2015-03-30 17:36:39 +02:00
Thomas Applencourt
4c3803f383 Add mo_guess into EZFIO.cfg 2015-03-30 16:50:27 +02:00
Thomas Applencourt
96d69921ff Beter doc for ei_handler 2015-03-30 14:56:00 +02:00
Thomas Applencourt
580d2a26df Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-03-30 11:59:36 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt
c484b9cf93 Set parameter in unit_test.py 2015-03-30 11:57:42 +02:00
Thomas Applencourt
757b785f30 Fix unit_test 2015-03-30 11:47:56 +02:00
Thomas Applencourt
d458696fcb Add convert_ezfio.sh 2015-03-30 11:21:34 +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
125e7d4c8f Add doc and global varialbe in unit_test 2015-03-30 10:37:11 +02:00
Thomas Applencourt
aa7bfdc46d Beter unit test 2015-03-30 10:15:35 +02:00
Thomas Applencourt
6bdbe6a78c Cleaning ei_handler.py 2015-03-30 09:45:00 +02:00
Anthony Scemama
be8818538a Completed SVD ezfio for QMC=Chem 2015-03-28 00:15:09 +01:00
Thomas Applencourt
d9e6c9f708 First try of unit test 2015-03-27 19:04:08 +01:00
Thomas Applencourt
d76f3683e1 Fixed ocaml generator 2015-03-27 18:15:23 +01:00
Anthony Scemama
e7f0704365 Merge pull request #44 from scemama/master 
Fix IRPF90 variable
 2015-03-27 18:14:15 +01:00
Thomas Applencourt
ba190353e8 ei_handler now handle ezfio_default 2015-03-27 17:25:57 +01:00
Thomas Applencourt
b281ab1248 Input need a default, not output ! 2015-03-27 16:56:35 +01:00
Thomas Applencourt
5f84af566c Fix veryclean in QPROOT 2015-03-27 16:16:28 +01:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Anthony Scemama
3284b9d645 Added spindeterminants EZFIO routines 2015-03-27 13:38:44 +01:00
Thomas Applencourt
5845768b31 Cleaning ezfio_generate_ocaml 2015-03-27 11:20:22 +01:00
Thomas Applencourt
7db2751cdb Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml 2015-03-27 10:44:39 +01:00
Anthony Scemama
6e4523524b Fixed IRPF90 environment variable 2015-03-27 09:45:37 +01:00
Anthony Scemama
71c7f14cbb Merge pull request #43 from scemama/master 
Building corrected
 2015-03-27 09:34:49 +01:00
Anthony Scemama
8bafaeb60f Corrected 929420c71f 2015-03-27 09:06:50 +01:00
Anthony Scemama
929420c71f Corrected #33 2015-03-27 08:43:11 +01:00
Anthony Scemama
aa40caf9c5 Merge pull request #42 from scemama/master 
Corrected Segfault with ifort
 2015-03-27 00:02:52 +01:00
Anthony Scemama
7679af0061 Improved Hartree-Fock convergence 2015-03-26 23:57:17 +01:00
Anthony Scemama
056675fdf3 Fixed executables list in data 2015-03-26 23:53:33 +01:00
Anthony Scemama
ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Thomas Applencourt
04514b5b4f First try for read snipet 2015-03-26 22:07:44 +01:00
Thomas Applencourt
55580d8eb6 Doc in ezfio_interace.py 2015-03-26 21:10:09 +01:00
Thomas Applencourt
b2f3e32e3c Behing AGILE : Remove a non using opt 2015-03-26 20:45:51 +01:00
Thomas Applencourt
e620921ba0 Add *.mod and *.p in gitignore 2015-03-26 20:34:02 +01:00
Thomas Applencourt
f55e5cf88f with the default_file is beter 2015-03-26 20:32:59 +01:00
Thomas Applencourt
9d27774df1 Cleaning of ezfio_generate_provider.py 2015-03-26 20:26:20 +01:00
Thomas Applencourt
3c368023e9 Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program 2015-03-26 20:04:05 +01:00