|
|
6d064b9bf0
|
Added ao_one_e_ints_periodic
|
2019-12-02 16:20:11 +01:00 |
|
|
|
2f3ce3d59a
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-02 15:01:42 +01:00 |
|
|
|
4dde03bf38
|
Allow negative charges in qp_create_ezfio
|
2019-11-26 14:27:48 +01:00 |
|
|
|
cc5543d5bf
|
Dynamic Davidson threshold
|
2019-11-26 10:22:07 +01:00 |
|
|
|
fe56579ae4
|
Safe lapack calls with int32
|
2019-11-21 09:56:30 +01:00 |
|
|
|
4fa043f9af
|
print
|
2019-11-20 16:47:41 +01:00 |
|
|
|
98857368ee
|
Merge pull request #71 from QuantumPackage/bugfix
Fixed selection weight on slaves
|
2019-11-19 20:54:03 +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 |
|
|
|
35e8e70a1f
|
removed warnings in ocaml
|
2019-11-19 18:17:50 +01:00 |
|
|
|
8185c9420e
|
Merge branch 'master' into dev
|
2019-11-19 18:07:59 +01:00 |
|
|
|
55736addf2
|
Update tests
|
2019-11-19 18:07:51 +01:00 |
|
|
|
ed25bf565c
|
Merge branch 'mmap' into dev
|
2019-11-19 18:05:17 +01:00 |
|
|
|
68e2173a68
|
Merge branch 'master' into dev
|
2019-11-19 17:57:21 +01:00 |
|
|
|
2e600b5737
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-11-19 17:56:51 +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 |
|
|
|
4087f1ebbc
|
Update fci tests
|
2019-10-29 18:00:09 +01:00 |
|
|
|
35f7b26ec5
|
Fixed bug in get_d0
|
2019-10-29 12:15:20 +01:00 |
|
|
|
7237e885c3
|
Removed debbuging code
|
2019-10-29 01:26:34 +01:00 |
|
|
|
b7fc1b94a6
|
Fixed bug in singles
|
2019-10-29 01:22:42 +01:00 |
|
|
|
634aa4d7a3
|
Update README.md
|
2019-10-28 19:20:02 +01:00 |
|
|
|
ced612bd06
|
Shortened file names
|
2019-10-28 18:24:48 +01:00 |
|
|
|
d516a57650
|
Merge pull request #70 from QuantumPackage/dev-lct
Version 2.1
|
2019-10-28 17:57:28 +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
|
50d972923c
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-10-28 16:08:55 +01:00 |
|
Emmanuel Giner LCT
|
6fb14f05a7
|
added EZFIO.cfg
|
2019-10-28 16:08:37 +01:00 |
|
|
|
d00f55c28a
|
Update EZFIO
|
2019-10-27 23:48:25 +01:00 |
|
Emmanuel Giner LCT
|
b470cb6c1e
|
state average works
|
2019-10-25 17:31:09 +02:00 |
|
Emmanuel Giner LCT
|
65a5b87a43
|
put the correct weight in the 2RDM
|
2019-10-25 01:30:30 +02:00 |
|
Emmanuel Giner LCT
|
4257399ca9
|
Compatibility with EZFIO v1.6.0
|
2019-10-24 21:41:54 +02:00 |
|
Emmanuel Giner LCT
|
9ba571a910
|
removed generators bitmaks, and casscf with not continuous orbital windows is working
|
2019-10-24 19:02:42 +02:00 |
|
Emmanuel Giner LCT
|
40239f100c
|
Merge alors
|
2019-10-24 13:56:53 +02:00 |
|
Emmanuel Giner LCT
|
502e787323
|
added general svd for new mo
|
2019-10-24 13:44:40 +02:00 |
|
Emmanuel Giner
|
7793832613
|
tunning the neworbs
|
2019-10-23 02:50:11 +02:00 |
|
Emmanuel Giner
|
99a3071489
|
the casscf adapts
|
2019-10-23 02:42:17 +02:00 |
|
eginer
|
b7992a11a9
|
working ...
|
2019-10-23 00:11:55 +02:00 |
|
eginer
|
0b6bc9abc1
|
not much of improvements ...
|
2019-10-22 20:22:54 +02:00 |
|
eginer
|
713ef176a1
|
natural orbitals of the super_ci works
|
2019-10-22 20:00:19 +02:00 |
|
eginer
|
ecc9faa0b9
|
super_ci density matrix seems to work
|
2019-10-22 19:39:49 +02:00 |
|
eginer
|
c518296711
|
Merge branch 'casscf_good' into features_casscf
|
2019-10-22 19:01:44 +02:00 |
|
eginer
|
4c69e8fd00
|
modified core_inact dimension
|
2019-10-22 19:01:31 +02:00 |
|
eginer
|
fb73acf38d
|
super_ci dm not working
|
2019-10-22 18:56:26 +02:00 |
|
eginer
|
d1145b48db
|
added swap_orb.irp.f
|
2019-10-22 14:18:25 +02:00 |
|
eginer
|
7df04ab04e
|
removed useless files in casscf
|
2019-10-22 10:39:27 +02:00 |
|
eginer
|
9c1932eb04
|
fixed casscf
|
2019-10-21 19:35:08 +02:00 |
|
eginer
|
6a41ec1da4
|
casscf really good
|
2019-10-21 19:19:26 +02:00 |
|
|
|
be7cfe2d88
|
Merge branch 'master' into dev
|
2019-10-21 17:41:05 +02:00 |
|
