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Commit Graph

26 Commits

Author SHA1 Message Date
Thomas Applencourt
515020863c Add missing tree 2015-06-03 13:52:38 +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
f628bdee18 Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +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
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
a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
695df46a77 Accelerated H_core guess O(N4) -> O(N3) 2015-03-20 09:03:50 +01:00
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
ea1a4523c1 Added ~mo_tot_num in MO_number.of_int 2014-10-30 12:25:20 +01:00
Manu
985562b645 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/MOGuess/NEEDED_MODULES
2014-06-26 15:02:33 +02:00
ff86d51c5f Hartree-Fock works well 2014-06-25 14:58:58 +02:00
Manu
fee0041769 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/MOGuess/NEEDED_MODULES
2014-06-25 00:14:04 +02:00
Manu
3956533b84 add NEEDED_MODULES in MOguess 2014-06-25 00:13:17 +02:00
62a5e15126 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/Hartree_Fock/HF_density_matrix_ao.irp.f
	src/Hartree_Fock/mo_SCF_iterations.irp.f
	src/MOs/cholesky_mo.irp.f
2014-06-19 22:42:49 +02:00
89a7e3a644 DIIS on the way... 2014-06-19 17:58:45 +02:00
40df4452cf Added missing NEEDED_MODULES 2014-06-12 16:21:20 +02:00
62811d792b Bug in Lowdin orthonormalization openMP 2014-05-21 18:35:14 +02:00
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
54d0f4161e Corrected OpenMP bugs 2014-04-26 01:18:26 +02:00
cd418ee484 Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00