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Author SHA1 Message Date
Anthony Scemama
412f03f68e Added missing makefile 2014-05-24 03:54:18 +02:00
Anthony Scemama
f21604e6fb Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-24 03:46:33 +02:00
Anthony Scemama
741cd36db2 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/CISD/README.rst
	src/CISD/SC2.irp.f
	src/CISD/cisd.irp.f
	src/Dets/README.rst
	src/Dets/determinants.irp.f
	src/Dets/slater_rules.irp.f
	src/Perturbation/README.rst
 2014-05-24 03:29:35 +02:00
Anthony Scemama
64a14b52e9 Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +02:00
Manu
1ffbeb6167 add ASSUMPTION.rst 2014-05-22 11:24:36 +02:00
Manu
006e0affd0 added NEEDED_MODULES Makefile for the CIS_dressed 2014-05-22 11:23:45 +02:00
Manu
8860deb8b8 add Makefile.config.example 2014-05-22 11:17:36 +02:00
Anthony Scemama
6b3c7c29b0 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-21 22:46:49 +02:00
Manu
9e16c5526a Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Hartree_Fock/README.rst
 2014-05-21 22:42:13 +02:00
Manu
14c43916ca Changes in /Hartree_Fock/README.srt 2014-05-21 22:41:26 +02:00
Anthony Scemama
62811d792b Bug in Lowdin orthonormalization openMP 2014-05-21 18:35:14 +02:00
Anthony Scemama
d09b56c60e Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-21 16:37:59 +02:00
Anthony Scemama
a345c0ce31 Dangerous commit 2014-05-21 16:37:54 +02:00
Manu
3b18250977 CIS(DT) works 2014-05-19 18:35:56 +02:00
Anthony Scemama
0ddfe658cc Perturbation OK. Need to add tests 2014-05-18 22:46:38 +02:00
Manu
f55948890a merged 
mend
 2014-05-17 16:22:22 +02:00
Manu
a346488c3a merged 2014-05-17 16:20:51 +02:00
Anthony Scemama
80f863ef3a Accelerated Davidson 2014-05-17 14:20:55 +02:00
Anthony Scemama
098a386411 Merge lpqlx139:/home/scemama/quantum_package 2014-05-16 23:49:25 +02:00
Anthony Scemama
c6d740bb89 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/BiInts/ao_bi_integrals.irp.f
 2014-05-16 23:48:47 +02:00
Anthony Scemama
a13266008b Details 2014-05-16 23:48:25 +02:00
Anthony Scemama
13ee3531ee Acceleration of filter_connected and Davidson 2014-05-16 09:42:28 +02:00
Anthony Scemama
df9efae335 Accelerated Davidson 2014-05-15 00:28:25 +02:00
Anthony Scemama
e1d2a79b3b Davidson multistates works in a very standard version 2014-05-14 22:36:59 +02:00
Anthony Scemama
59c37a79ff Update documentation 2014-05-14 00:10:03 +02:00
Anthony Scemama
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
Anthony Scemama
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
Anthony Scemama
54d0f4161e Corrected OpenMP bugs 2014-04-26 01:18:26 +02:00
Anthony Scemama
6a9ebb343b Corrected bug in ROHF 2014-04-26 00:29:30 +02:00
Anthony Scemama
13d4bf8b0e Accelerated Hartree-Fock 2014-04-25 22:43:34 +02:00
Anthony Scemama
7db8b1eab0 Hartree-Fock without MO bielec map 2014-04-25 22:36:22 +02:00
Anthony Scemama
b9cfe96b17 Bug in diag_fock 2014-04-25 10:25:05 +02:00
Anthony Scemama
c03132b4f9 Minor changes in Hartree-Fock 2014-04-24 12:31:15 +02:00
Anthony Scemama
6ad651c46c Added Hartree-Fock in MO basis 2014-04-23 22:10:36 +02:00
Anthony Scemama
42490c6e30 Documentation 2014-04-18 00:17:22 +02:00
Anthony Scemama
cd418ee484 Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
Anthony Scemama
b4904d65df Test in bitmasks 2014-04-17 15:10:26 +02:00
Anthony Scemama
0764aa259d Added Mono Integrals. Works in openMP 2014-04-16 22:16:32 +02:00
Anthony Scemama
e1ed65a1a6 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Utils/README.rst
 2014-04-15 10:45:05 +02:00
Anthony Scemama
726ee68187 MO SCF iterations 2014-04-15 10:44:22 +02:00
Anthony Scemama
2f3c451a4e Updated input files with atom labels 2014-04-11 01:56:30 +02:00
Anthony Scemama
585eb90a77 rst format in output directory 2014-04-11 01:53:15 +02:00
Anthony Scemama
4a3e16a5ae Added tests for AOs 2014-04-10 23:01:15 +02:00
Anthony Scemama
bc5340a751 Added tests for Nuclei 2014-04-10 22:41:04 +02:00
Anthony Scemama
65cef0f6e6 Documented MOs 2014-04-10 22:27:05 +02:00
Anthony Scemama
fa9984c495 Documented MOs 2014-04-10 22:17:26 +02:00
Anthony Scemama
b3cac81524 Documented AOs module 2014-04-10 22:07:04 +02:00
Anthony Scemama
7ed4489fe1 Tests more general 2014-04-07 22:47:34 +02:00
Anthony Scemama
74c2658546 Run tests in parallel using python multiprocessing pool 2014-04-07 21:15:01 +02:00
Anthony Scemama
c70e4591a9 Tests for integration 2014-04-07 20:01:30 +02:00