|
|
f2719e33f5
|
Fixed mrcc=2
|
2016-12-12 12:16:56 +01:00 |
|
|
|
b9255c1a51
|
Minor changes
|
2016-12-09 15:52:55 +01:00 |
|
|
|
ee29506352
|
Accelerated amplitudes
|
2016-12-08 22:57:31 +01:00 |
|
|
|
5e4d5a62e4
|
Randomized multiplet guess
|
2016-12-07 20:51:58 +01:00 |
|
|
|
c07b0381b7
|
Acceleration of Davidson for Nint>1
|
2016-12-06 11:31:15 +01:00 |
|
Emmanuel Giner
|
eda249e631
|
final version of MRPT, at least I hope
|
2016-12-05 15:10:53 +01:00 |
|
|
|
e6c8cf2e25
|
Merge branch 'master' into develop
|
2016-12-05 09:40:42 +01:00 |
|
|
|
ca9d34864b
|
threshold davidson = thres * 100
|
2016-12-05 09:28:04 +01:00 |
|
|
|
cc66ed86db
|
Minor changes
|
2016-12-03 18:58:07 +01:00 |
|
|
|
33ee115062
|
Removed gmp and zarith dependencies by forcing cryptokit 1.10
|
2016-12-02 16:20:02 +01:00 |
|
|
|
073cce6150
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-12-02 16:17:27 +01:00 |
|
|
|
cde801f276
|
Added missing file
|
2016-12-02 13:24:58 +01:00 |
|
|
|
8ac3771c64
|
Fixed install_ocaml.sh
|
2016-12-02 12:47:25 +01:00 |
|
|
|
366b0b66c2
|
Updated travis script
|
2016-12-02 12:07:19 +01:00 |
|
|
|
07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
|
Anthony Scemama
|
d1e89b94a1
|
Update README.md
|
2016-12-02 11:09:48 +01:00 |
|
Anthony Scemama
|
1ea5e17339
|
Update README.md
|
2016-12-02 11:09:20 +01:00 |
|
|
|
d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
|
|
|
3924fdc4b0
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-12-01 09:49:07 +01:00 |
|
|
|
e6db22dfd7
|
Fixed travis
|
2016-12-01 09:46:36 +01:00 |
|
|
|
f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
|
|
|
3adf8cdcb7
|
Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
|
|
|
eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
|
|
|
e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
|
|
|
f186827ee7
|
Tests can run for 10min
|
2016-11-30 19:46:59 +01:00 |
|
|
|
a444967089
|
Added -v to test
|
2016-11-30 19:23:14 +01:00 |
|
|
|
222497d6ed
|
Fixed Travis
|
2016-11-30 18:53:13 +01:00 |
|
|
|
bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
|
|
|
afcac055ca
|
Merge branch 'develop'
|
2016-11-30 17:12:46 +01:00 |
|
|
|
184d145cf5
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-30 17:12:24 +01:00 |
|
|
|
3ac00cc410
|
Merge branch 'master' into develop
|
2016-11-30 17:05:08 +01:00 |
|
|
|
d00c312361
|
Moved MRPT_Utils
|
2016-11-30 17:02:28 +01:00 |
|
|
|
13c1b5d47c
|
Restored symmetrization
|
2016-11-30 11:32:40 +01:00 |
|
|
|
45183fdd8d
|
Fixed mrcc_selected
|
2016-11-29 17:54:10 +01:00 |
|
Emmanuel Giner
|
a946fc615b
|
Beginning to merge MRCC and MRPT
|
2016-11-29 16:48:24 +01:00 |
|
|
|
2dcb4eba0d
|
Fixed Pseudo and dummy atoms
|
2016-11-29 16:43:36 +01:00 |
|
Emmanuel Giner
|
38ccfc0cf1
|
Trying do really fo sin free multiple excitations
|
2016-11-28 14:51:12 +01:00 |
|
Emmanuel Giner
|
8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
|
Emmanuel Giner
|
67a37a145a
|
Merge branch 'scemama-master'
|
2016-11-25 19:32:53 +01:00 |
|
Emmanuel Giner
|
2ef6699aaa
|
minor change in loc_exchange_int
|
2016-11-25 19:32:12 +01:00 |
|
Emmanuel Giner
|
ed1c7eb6f4
|
minor modifs in printing
|
2016-11-25 19:23:09 +01:00 |
|
|
|
3aa10822b5
|
protect itermax
|
2016-11-23 22:27:10 +01:00 |
|
|
|
520bb45be8
|
Accelerated selection
|
2016-11-22 13:03:23 +01:00 |
|
|
|
c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
|
|
f326801e56
|
Fixed mrcepa0_general.irp.f
|
2016-11-21 23:31:28 +01:00 |
|
|
|
94d7aed238
|
Changed symmetrization of H_mrcc
|
2016-11-21 23:17:43 +01:00 |
|
|
|
c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
|
|
|
ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
|
Yann Garniron
|
aebc386a3e
|
removed selection_single
|
2016-11-21 13:45:32 +01:00 |
|
|
|
f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
|
