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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 05:13:53 +01:00
Commit Graph

45 Commits

Author SHA1 Message Date
01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
Manu
83c8b0c3f8 Merge branch 'master' of github.com:eginer/quantum_package 2015-07-20 14:39:58 +02:00
Manu
3e3c0567e1 MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
Emmanuel Giner
cd95492768 Merge pull request #3 from LCPQ/master
merge
2015-07-15 14:16:17 +02:00
Thomas Applencourt
447b3b3523 Merge pull request #95 from TApplencourt/master
New travis
2015-07-15 13:25:46 +02:00
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
01418be1c7 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/.gitignore
	plugins/Full_CI/README.rst
	plugins/Hartree_Fock/.gitignore
	plugins/MRCC/.gitignore
	plugins/MRCC/README.rst
	plugins/MRCC/mrcc_utils.irp.f
	plugins/Molden/.gitignore
	plugins/Molden/tree_dependency.png
	src/Determinants/.gitignore
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
	src/Integrals_Monoelec/.gitignore
	src/MOGuess/.gitignore
2015-07-03 23:56:32 +02:00
Manu
12e81de1c7 MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
Thomas Applencourt
cccc90ea1e Re add EZFIO_file/README.rst 2015-07-03 15:40:25 +02:00
cc744730db Cleaned MRCC 2015-07-03 14:42:55 +02:00
Thomas Applencourt
028b56d040 Remove Ezfio_files/README.rst to git. Change to many time 2015-07-03 14:32:22 +02:00
Thomas Applencourt
f93eeac8e2 Realy fix #84 2015-07-03 12:35:24 +02:00
Thomas Applencourt
0cf1ccf74e Fixe makefile for the ocaml to always update executable list 2015-07-02 10:08:04 +02:00
Thomas Applencourt
a67fd36524 Add Casino module 2015-07-02 09:55:41 +02:00
66e7409980 QP_ROOT substitution in configure 2015-07-01 19:29:08 +02:00
Thomas Applencourt
22c5bea198 Fix cleaning module bug 2015-06-30 10:10:38 +02:00
Thomas Applencourt
39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt
84178ec68c Maj doc for CID 2015-06-25 10:34:53 +02:00
Thomas Applencourt
17526b3d53 Fix tag in readme 2015-06-24 12:25:19 +02:00
Thomas Applencourt
e0f360084e QPACKAGE_ROOT => QP_ROOT =D 2015-06-08 14:49:10 +02:00
Thomas Applencourt
2ecacdd18e Realy fix the readme... Maybe to mush 2015-06-04 12:15:54 +02:00
Thomas Applencourt
23921b3e08 Add mising tree 2015-06-04 12:10:48 +02:00
Thomas Applencourt
81ca7f2545 Remove ASSUMPTIONS.rst. Put it direcly in README.rst 2015-06-04 11:17:01 +02:00
Thomas Applencourt
be114d1d88 BYE BYE MAKEFILE ninja ! 2015-06-03 17:52:41 +02:00
Thomas Applencourt
8bf723dcfc Mega cleaning. 2015-06-02 18:17:59 +02:00
Thomas Applencourt
ba49beff36 Remove makefile.depend dependancy ! 2015-05-27 11:02:13 +02:00
Thomas Applencourt
af1acde61f Add Update_readme to ninja 2015-05-26 17:43:43 +02:00
Thomas Applencourt
1a634b4ed2 Change image name, add image in README.rst, and add Graphviz in dependancy 2015-05-12 10:39:49 +02:00
Thomas Applencourt
5777753d6b Add all.png to git 2015-05-12 10:05:20 +02:00
e438d8582b Removed Output module 2015-05-11 19:41:56 +02:00
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
74c2658546 Run tests in parallel using python multiprocessing pool 2014-04-07 21:15:01 +02:00
c70e4591a9 Tests for integration 2014-04-07 20:01:30 +02:00
48c8616c29 Ezfio_files tested 2014-04-07 17:36:19 +02:00
166df2ba8d Auto-update README.rst 2014-04-04 00:41:43 +02:00
01aae7bf4d Added README.rst in all directories 2014-04-03 16:23:27 +02:00
20ed8c923a Simplified Makefiles 2014-04-03 11:28:54 +02:00
f9f3fac7ff Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES 2014-04-03 11:19:41 +02:00
a89f032e15 Added MOs and bitmasks 2014-04-03 01:59:48 +02:00
6c29d22aa2 Added Utils, Electrons, Ezfio, Nuclei, include, AOs. 2014-04-01 18:38:51 +02:00