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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Commit Graph

62 Commits

Author SHA1 Message Date
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
2dea5ea1af Indentation 2017-11-29 13:56:48 +01:00
c476aa1159 MPI with I/O 2017-11-28 14:20:17 +01:00
1a5a4d5ff2 Introduced MPI for EZFIO accesses 2017-11-28 01:05:28 +01:00
12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
Emmanuel Giner
301b459f1b Merge http://github.com/scemama/quantum_package 2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e Modifs Manus 2017-10-27 12:20:00 +02:00
1e40552708 Cleaning 2017-09-14 11:36:27 +02:00
eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
485ffb4bef ao_to_mo is broken 2017-09-12 01:57:45 +02:00
fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
676aea2dfd Fixed ao_ortho_canonical 2017-07-05 13:00:19 +02:00
fea4176820 save 2017-07-03 15:31:03 +02:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
5f357ee68b Working on Slater dressing 2017-06-26 18:11:49 +02:00
7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
22e08fa6d6 Fixed bug 2017-06-19 11:14:03 +02:00
7b55cfad05 Cusp dressing almost OK 2017-06-16 15:35:52 +02:00
e986a3cd44 Introduced mo_class in EZFIO 2017-06-13 12:20:55 +02:00
d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
Anthony Scemama
a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
Emmanuel Giner
63b59f7d30 med 2017-04-14 19:10:18 +02:00
Emmanuel Giner
04bb08be96 mend 2017-04-14 19:09:50 +02:00
Emmanuel Giner
b0a3c73b89 fixed the factor 2 in lebedev 2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f merged with toto 2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731 beginning to debug dft 2017-04-13 14:55:10 +02:00
11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
Emmanuel Giner
65a7de3182 minor modifs
mend
2017-03-27 15:29:19 +02:00
Emmanuel Giner
6e91ca9104 minor modifs
mend
2017-03-27 15:28:20 +02:00
Emmanuel Giner
89ae9650aa minor changes 2017-03-24 22:31:06 +01:00
767906a051 Localized MOs 2017-03-20 12:11:54 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
Emmanuel Giner
8aebbd02cc New PT2 with dressed matrix is working on H2 2016-08-30 14:10:52 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Emmanuel Giner
74f465be90 two bod is ok 2016-04-17 22:25:25 +02:00
4dda44e324 Added swap_mos program 2016-04-04 12:43:50 +02:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
647d4ad6de Corrected bug with sperical guess 2016-02-04 23:33:40 +01:00
6e6a8ac82a Corrected bug in spherical guess MOs 2016-02-04 10:56:39 +01:00
8a566b1e63 Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
caffarel
df6ca0ee05 Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +01:00
6d05c72143 Added CAS-SCF module 2015-11-30 19:36:18 +01:00
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
Michel Caffarel
6cad30269f Guess based on the overlap matrix of AOs to remove linear dependencies 2015-11-25 18:04:05 +01:00