Kevin Gasperich
|
464a6d70c4
|
resolved dev kpts merge
|
2020-06-16 10:38:27 -05:00 |
|
|
|
ebf49ce789
|
Fixed bug in deterministic PT2 for buffer size
|
2020-06-13 00:05:11 +02:00 |
|
|
|
b4bbd01574
|
Fixed determinstic PT2
|
2020-06-12 23:45:23 +02:00 |
|
|
|
d4bebb07bc
|
Tuned selection
|
2020-05-15 15:57:34 +02:00 |
|
|
|
0776f88604
|
Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
|
2020-05-15 15:26:15 +02:00 |
|
|
|
18d8d45cfc
|
Match PT2 instead of rPT2
|
2020-05-15 15:20:54 +02:00 |
|
|
|
602e9e6fe7
|
Working on normf
|
2020-05-11 11:17:03 +02:00 |
|
|
|
7aa00c1fc3
|
Changed ncsu in ccecp
|
2020-05-07 00:40:26 +02:00 |
|
Kevin Gasperich
|
3baf71974d
|
separate d1 kpts
|
2020-04-27 14:32:40 -05:00 |
|
Kevin Gasperich
|
735e4d591b
|
testing get_d1
|
2020-04-24 12:18:40 -05:00 |
|
Kevin Gasperich
|
882dd0f2b1
|
selection d1 simplification
|
2020-04-24 09:52:28 -05:00 |
|
|
|
f382a275a7
|
Improved selection dynamic weights
|
2020-04-22 01:56:00 +02:00 |
|
|
|
27369e5df8
|
Commented ZMH_HWM
|
2020-04-21 23:30:37 +02:00 |
|
Kevin Gasperich
|
29752ccb60
|
ban excitations that don't conserve momentum
|
2020-04-13 14:23:12 -05:00 |
|
Kevin Gasperich
|
0d50e067bd
|
fixed incorrect function call
|
2020-04-10 13:32:37 -05:00 |
|
Kevin Gasperich
|
b41e556b9d
|
added provider for total ref bitmask energy (with nuc. repulsion)
|
2020-04-07 14:28:32 -05:00 |
|
|
|
f011ca845e
|
fixed mo_coef_complex_kpts
|
2020-04-07 09:25:16 -05:00 |
|
|
|
a0e55498da
|
Fixed never stopping FCI
|
2020-04-06 00:03:59 +02:00 |
|
Kevin Gasperich
|
b2a928f022
|
fixed complex dist davidson (zmq)
|
2020-04-03 10:23:35 -05:00 |
|
Kevin Gasperich
|
9fa523fe66
|
fixed kpts cipsi
|
2020-03-26 11:30:15 -05:00 |
|
Kevin Gasperich
|
e638a640f0
|
problem with 1rdm kpts
|
2020-03-24 16:43:04 -05:00 |
|
|
|
d9e2024554
|
Cleaning in CIPSI
|
2020-03-07 11:41:08 +01:00 |
|
Kevin Gasperich
|
bb8d52fc69
|
cleanup
|
2020-03-05 15:57:40 -06:00 |
|
Kevin Gasperich
|
d6fb0f63fe
|
complex cleanup
|
2020-03-04 18:20:03 -06:00 |
|
Kevin Gasperich
|
5b214ac3c1
|
finished complex selection
|
2020-03-04 18:00:54 -06:00 |
|
Kevin Gasperich
|
10fc3a6fc4
|
working on complex selection
|
2020-03-03 18:45:24 -06:00 |
|
Kevin Gasperich
|
299243e2ce
|
working on complex cipsi
|
2020-03-03 17:48:46 -06:00 |
|
Kevin Gasperich
|
17b9b423a9
|
working on complex cipsi
|
2020-02-27 18:46:22 -06:00 |
|
|
|
4741f2f544
|
Blanks at end of line
|
2020-02-27 10:16:27 +01:00 |
|
Kevin Gasperich
|
20d5bcd9d5
|
working on complex cipsi
|
2020-02-26 17:01:41 -06:00 |
|
Kevin Gasperich
|
f869d347b8
|
working on complex davidson
|
2020-02-25 13:09:15 -06:00 |
|
|
|
c50707568c
|
New weights in selection
|
2020-01-07 15:48:37 +01:00 |
|
|
|
0da7d27422
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-17 11:36:20 +01:00 |
|
|
|
8a7d12efdf
|
Fixed
|
2019-12-17 11:36:10 +01:00 |
|
|
|
172e245543
|
Fixed parallel selection with a huge nb of slaves
|
2019-12-17 11:27:35 +01:00 |
|
|
|
0b2fe07290
|
New selection scheme with SA, variance and rPT2
|
2019-12-17 10:54:03 +01:00 |
|
|
|
2f3ce3d59a
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-02 15:01:42 +01:00 |
|
|
|
cc5543d5bf
|
Dynamic Davidson threshold
|
2019-11-26 10:22:07 +01:00 |
|
|
|
4fa043f9af
|
print
|
2019-11-20 16:47:41 +01:00 |
|
|
|
b9c828b6a1
|
Merge branch 'bugfix' into dev
|
2019-11-19 19:02:53 +01:00 |
|
|
|
9a149e4cfb
|
Fixed selection weight on slaves
|
2019-11-19 18:59:34 +01:00 |
|
|
|
bca317a415
|
Optimizations
|
2019-11-19 00:07:21 +01:00 |
|
|
|
08d197ebbb
|
Optimizations
|
2019-11-18 20:06:05 +01:00 |
|
|
|
0f8ea82d68
|
Don't recompute 1st Davidson iteration
|
2019-11-18 15:56:26 +01:00 |
|
|
|
328672f6be
|
Comments
|
2019-10-30 15:28:46 +01:00 |
|
|
|
35f7b26ec5
|
Fixed bug in get_d0
|
2019-10-29 12:15:20 +01:00 |
|
|
|
b7fc1b94a6
|
Fixed bug in singles
|
2019-10-29 01:22:42 +01:00 |
|
Emmanuel Giner LCT
|
294cd677f1
|
added EZFIO.cfg and test file for casscf
|
2019-10-28 16:11:23 +01:00 |
|
Emmanuel Giner LCT
|
6fb14f05a7
|
added EZFIO.cfg
|
2019-10-28 16:08:37 +01:00 |
|
Emmanuel Giner LCT
|
9ba571a910
|
removed generators bitmaks, and casscf with not continuous orbital windows is working
|
2019-10-24 19:02:42 +02:00 |
|
