|
|
25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
|
|
0c8f5e5f0b
|
Accelerating PT2 again
|
2022-03-08 23:43:29 +01:00 |
|
|
|
6b118362df
|
Accelerating PT2 again
|
2022-03-08 23:30:13 +01:00 |
|
|
|
cef2ab8a91
|
Accelerated PT2
|
2022-03-08 11:24:17 +01:00 |
|
|
|
bc71a23ffb
|
Bug in molden + bug in print
|
2022-01-04 12:53:34 +01:00 |
|
|
|
c6261aa99f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
|
2021-12-20 19:12:14 +01:00 |
|
Emmanuel Giner
|
043543bc15
|
merged the threshold_sav
|
2021-12-17 18:32:35 +01:00 |
|
|
|
f2e3a12c05
|
Updated constant PT2 selection
|
2021-12-10 14:35:28 +01:00 |
|
|
|
41f9c8ea6b
|
Fixed OpenMP bug in selection (slave_large)
|
2021-12-08 01:47:18 +01:00 |
|
|
|
dc43924aa6
|
Cleaning
|
2021-12-07 22:53:28 +01:00 |
|
|
|
4318b0a04b
|
OpenMP nested merged
|
2021-11-29 10:39:34 +01:00 |
|
Emmanuel Giner
|
8a7d6444ab
|
removed some stuffs to clean the CIPSI module
|
2021-10-18 08:56:25 +02:00 |
|
|
|
d90eb54b24
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-07-28 17:51:40 +02:00 |
|
|
|
f7181971aa
|
Fixed wrong plugin location
|
2021-07-28 17:51:28 +02:00 |
|
|
|
b3c2f3c204
|
Basis in qp_convert_output_to_ezfio
|
2021-06-25 00:11:57 +02:00 |
|
|
|
5577334c17
|
Fix C99
|
2021-06-16 12:21:27 +02:00 |
|
|
|
0ad8058aea
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-01 10:27:38 +02:00 |
|
|
|
32e2afca90
|
Using Intel IPP for sorting
|
2021-05-31 01:49:34 +02:00 |
|
|
|
4fd0626557
|
Merge branch 'master' into dev
|
2021-05-30 22:34:36 +02:00 |
|
|
|
e7dd374ab9
|
Removed omp_set_nested
|
2021-05-24 21:55:14 +02:00 |
|
|
|
b77b4e9610
|
Merge branch 'master' into dev
|
2021-05-17 15:08:58 +02:00 |
|
|
|
f543d386a9
|
Fix minor bug in multi-state PT2
|
2021-05-17 15:08:44 +02:00 |
|
|
|
cfd41fc13d
|
Modify exc degree in cipsi
|
2021-04-29 14:43:02 +02:00 |
|
|
|
8da63eeb7d
|
Removed dependency to cblas
|
2021-04-28 00:25:50 +02:00 |
|
|
|
dd8ff9854a
|
Removed debug print
|
2021-04-27 00:37:09 +02:00 |
|
|
|
e0ce8d026b
|
Fixed distributed PT2
|
2021-04-27 00:35:18 +02:00 |
|
|
|
0459eb475a
|
scanf
|
2021-04-26 22:24:07 +02:00 |
|
|
|
484ee028da
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-17 02:35:23 +02:00 |
|
|
|
b53bfe5e4c
|
Only singlets work with S2
|
2021-04-17 02:15:34 +02:00 |
|
|
|
7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
|
|
|
84eb08f838
|
Merge pull request #152 from QuantumPackage/bugfix
Bugfix
|
2021-04-17 00:11:31 +02:00 |
|
|
|
8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
|
|
|
d7d3afacb1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-03-31 08:50:23 +02:00 |
|
|
|
882d8ee350
|
Improved print_energy
|
2021-03-31 01:47:38 +02:00 |
|
|
|
8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +01:00 |
|
|
|
4c55e1ddbe
|
Fixes #148
|
2021-03-12 11:42:54 +01:00 |
|
|
|
2a26476613
|
Change in weights
|
2021-03-12 11:42:15 +01:00 |
|
|
|
9f26e53351
|
Fixes #148
|
2021-03-12 11:41:58 +01:00 |
|
|
|
c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
|
|
|
2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
|
|
|
0704eb3091
|
Merge branch 'dev' into csf
|
2021-02-17 23:39:22 +01:00 |
|
|
|
554579492b
|
Added davidson without S2
|
2021-02-17 00:46:58 +01:00 |
|
|
|
7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
|
|
|
13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
|
|
|
fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
|
|
091bc0e13c
|
Merge branch 'dev' into csf
|
2021-01-25 18:41:48 +01:00 |
|
|
|
a441497098
|
d-16 threshold
|
2021-01-21 23:28:52 +01:00 |
|
|
|
340f7076c1
|
Removed += in selection
|
2021-01-21 10:00:53 +01:00 |
|
|
|
de43df3173
|
Save wf after selection
|
2021-01-20 12:35:15 +01:00 |
|
|
|
8059bf2745
|
Added save_wf_after_selection keyword
|
2021-01-19 18:28:00 +01:00 |
|
