LCPQ/quantum_package
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512 Commits 6 Branches 5 Tags 93 MiB
e5c2d5ee65
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152 Commits

Author SHA1 Message Date
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
Thomas Applencourt
2a58db3f77 Fix conflicts 2015-04-02 15:03:30 +02:00
Thomas Applencourt
11c0013992 Autobuild qp_edit.ml 2015-04-02 14:46:24 +02:00
Anthony Scemama
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
Thomas Applencourt
295579b7d9 Add docopt for a beter ei_handler.py cli 2015-04-02 10:28:44 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +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
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
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
6bdbe6a78c Cleaning ei_handler.py 2015-03-30 09:45:00 +02:00
Thomas Applencourt
d76f3683e1 Fixed ocaml generator 2015-03-27 18:15:23 +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
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +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
056675fdf3 Fixed executables list in data 2015-03-26 23:53:33 +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
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
Thomas Applencourt
7e1c45bedd Now ezfio_interface.py work in Python 2.6 2015-03-26 19:27:46 +01:00
Thomas Applencourt
1a2a61edbc Spaces 2015-03-26 17:04:57 +01:00
Thomas Applencourt
91ac5cc2a8 Add pickle to ezfio_interface.py 2015-03-26 14:50:19 +01:00
Thomas Applencourt
69490976fd Doc and typo 2015-03-26 14:35:09 +01:00
Thomas Applencourt
8ffdd3bc4f provider.irp.f90 only read value in ezfio. Is value is not set, just exit 2015-03-26 14:28:32 +01:00
Thomas Applencourt
22bae15794 PEP 8 in ezfio_with_default and typo 2015-03-26 12:52:07 +01:00
Thomas Applencourt
246cc66936 Typo and remove print 2015-03-26 12:27:53 +01:00
Thomas Applencourt
01a7a9c345 Cleaning, Need to add EZFIO creation support 2015-03-26 12:02:58 +01:00
Thomas Applencourt
83de660f9a Merge EZFIO.cfg with master 2015-03-26 10:12:35 +01:00
Thomas Applencourt
cd518019ab Amazing fancy ezfio_interface_config 2015-03-26 10:01:02 +01:00
Thomas Applencourt
d3d2430c74 Create SIZE in ezfio_interface 2015-03-26 09:24:58 +01:00
Thomas Applencourt
a7da480d66 Cleanning ezfio_interface.py and SIZE keyword support 2015-03-26 09:10:28 +01:00
Anthony Scemama
abff0f0c44 Fixed static build with gfortran 2015-03-26 02:16:12 +01:00
Anthony Scemama
a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
Anthony Scemama
c7765043fe Improved setup 2015-03-26 01:17:37 +01:00
Anthony Scemama
951538a01d Merge branch 'master' of github.com:scemama/quantum_package 
Conflicts:
	scripts/ezfio_interface.py
	scripts/install_ocaml.sh
 2015-03-26 01:02:12 +01:00
Anthony Scemama
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
Manu
72eb7905bb add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it 2015-03-25 22:41:49 +01:00
Thomas Applencourt
a92d8fe9b9 Fix a.out (it was in install_zlib.sh) 2015-03-25 17:03:28 +01:00