Kevin Gasperich
|
3f0f71be22
|
minor fix
|
2020-02-03 11:06:34 -06:00 |
|
Kevin Gasperich
|
dd7b3131b8
|
looking for bug in scf
|
2020-01-31 12:01:24 -06:00 |
|
Kevin Gasperich
|
5e83a2a853
|
fixed bug with Enuc in SCF energy
|
2020-01-31 12:00:23 -06:00 |
|
Kevin Gasperich
|
0b0a7520af
|
complex hf framework done, but still has bug somewhere
|
2020-01-30 18:16:51 -06:00 |
|
Kevin Gasperich
|
af74694cab
|
fixed typo
|
2020-01-30 18:16:25 -06:00 |
|
Kevin Gasperich
|
559c17cfaa
|
complex reverse compound index
|
2020-01-30 17:11:10 -06:00 |
|
Kevin Gasperich
|
d7bc608820
|
minor change to complex integral maps
|
2020-01-30 17:00:44 -06:00 |
|
Kevin Gasperich
|
5f37d50f23
|
first complex reverse compound index function
|
2020-01-30 16:53:49 -06:00 |
|
Kevin Gasperich
|
aac2c60971
|
cleanup integral import
|
2020-01-30 14:57:49 -06:00 |
|
Kevin Gasperich
|
948b16d4c5
|
cleaned up mapping function
|
2020-01-30 14:52:58 -06:00 |
|
Kevin Gasperich
|
240c58c84f
|
fixed problem with 2e int mapping
|
2020-01-30 11:25:19 -06:00 |
|
Kevin Gasperich
|
a632b6af56
|
integral testing
|
2020-01-30 11:16:04 -06:00 |
|
Kevin Gasperich
|
0722e12882
|
modified reorder_core_orb for periodic
|
2020-01-29 16:56:27 -06:00 |
|
Kevin Gasperich
|
cc840cdbc1
|
restructured mo_coef_complex provider; added mo_coef_real; maybe need to change ocaml?
|
2020-01-29 16:23:00 -06:00 |
|
Kevin Gasperich
|
b0d27f8503
|
complex diis
|
2020-01-29 15:41:23 -06:00 |
|
Kevin Gasperich
|
e64faf2845
|
added s_half_inv_complex and s_half_complex
|
2020-01-29 15:39:20 -06:00 |
|
Kevin Gasperich
|
4e5cae41d2
|
call complex roothaan-hall scf
|
2020-01-29 15:20:11 -06:00 |
|
Kevin Gasperich
|
15f441819e
|
notes
|
2020-01-29 14:55:04 -06:00 |
|
Kevin Gasperich
|
40abfb368a
|
minor fix in scf
|
2020-01-29 14:51:48 -06:00 |
|
Kevin Gasperich
|
c48654f550
|
notes
|
2020-01-29 14:17:46 -06:00 |
|
Kevin Gasperich
|
17ac52d2d5
|
restructured complex mo_one_e_ints
|
2020-01-29 14:15:48 -06:00 |
|
Kevin Gasperich
|
56cc1c6b40
|
notes
|
2020-01-29 13:15:44 -06:00 |
|
Kevin Gasperich
|
1f353e6ca0
|
notes
|
2020-01-29 11:55:32 -06:00 |
|
Kevin Gasperich
|
afdad3cdf9
|
added file to summarize changes for periodic
|
2020-01-29 11:50:54 -06:00 |
|
Kevin Gasperich
|
8bfcfe8f21
|
more work on complex SCF
|
2020-01-28 18:06:00 -06:00 |
|
Kevin Gasperich
|
a63ee551ef
|
working on complex scf
|
2020-01-28 17:32:52 -06:00 |
|
Kevin Gasperich
|
e805c52cab
|
reminder to revisit save_mos for complex
|
2020-01-28 17:26:22 -06:00 |
|
Kevin Gasperich
|
60ea669d06
|
complex mo guess
|
2020-01-28 17:25:34 -06:00 |
|
Kevin Gasperich
|
aa23ecc6a6
|
minor fix
|
2020-01-28 16:46:42 -06:00 |
|
Kevin Gasperich
|
1dc9c3ed0b
|
complex orthonormalize mos
|
2020-01-28 16:44:16 -06:00 |
|
Kevin Gasperich
|
92c2a3961e
|
mo ints ezfio
|
2020-01-28 16:41:22 -06:00 |
|
Kevin Gasperich
|
648e157db9
|
added complex mo_one_e_ints; maybe should be structured differently?
|
2020-01-28 16:37:30 -06:00 |
|
Kevin Gasperich
|
25d041379b
|
complex cleanup
|
2020-01-28 15:43:40 -06:00 |
|
Kevin Gasperich
|
73f24c3130
|
complex mo overlap
|
2020-01-28 15:40:00 -06:00 |
|
Kevin Gasperich
|
79b75a11f7
|
more work on complex mos; created separate file for complex mos
|
2020-01-28 15:39:25 -06:00 |
|
Kevin Gasperich
|
b950e40df4
|
added complex scf density matrix
|
2020-01-28 11:46:54 -06:00 |
|
Kevin Gasperich
|
2a386ffa41
|
working on complex HF
|
2020-01-27 17:20:50 -06:00 |
|
Kevin Gasperich
|
b60262b062
|
added complex ao_ortho_canonical
|
2020-01-27 16:30:28 -06:00 |
|
Kevin Gasperich
|
99d6826b89
|
added mo utils for periodic
|
2020-01-27 15:29:25 -06:00 |
|
Kevin Gasperich
|
394b6ce404
|
fixed problem with truncated mo_coef_imag save
|
2020-01-27 13:38:29 -06:00 |
|
Kevin Gasperich
|
5eb1c17614
|
added provider for complex mos; working on saving complex mos
|
2020-01-27 13:36:13 -06:00 |
|
Kevin Gasperich
|
a67497fba8
|
added NEED and readme for utils_periodic
|
2020-01-27 06:18:54 -06:00 |
|
Kevin Gasperich
|
7dfc072150
|
working on complex hf
|
2020-01-24 08:50:15 -06:00 |
|
Kevin Gasperich
|
c050f2859e
|
minor change in complex huckel
|
2020-01-24 07:58:06 -06:00 |
|
Kevin Gasperich
|
3b63d807fc
|
added complex huckel
|
2020-01-24 07:57:38 -06:00 |
|
Kevin Gasperich
|
bcc23bf47f
|
finished complex mapping, starting comples hartree fock
|
2020-01-24 07:42:37 -06:00 |
|
Kevin Gasperich
|
4e93390632
|
working on two e ints
|
2020-01-22 11:35:41 -06:00 |
|
Kevin Gasperich
|
949ff3ce3a
|
added periodic ao bielec map
|
2020-01-13 11:01:10 -06:00 |
|
|
514b3172fc
|
Merge remote-tracking branch 'origin/dev' into features_periodic
|
2020-01-13 14:14:01 +01:00 |
|
|
c50707568c
|
New weights in selection
|
2020-01-07 15:48:37 +01:00 |
|
|
9fd07ced0e
|
Merge branch 'master' into dev
|
2020-01-07 11:44:20 +01:00 |
|
Anouar Benali
|
aded338cc5
|
Fix for save_for_qmcpack (#72)
|
2020-01-02 13:17:17 -06:00 |
|
|
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 |
|
Kevin Gasperich
|
f65b7c0ead
|
minor name change
|
2019-12-09 12:16:48 -06:00 |
|
|
15ab29206c
|
Fixed type conversions
|
2019-12-03 00:15:01 +01:00 |
|
|
eb3a8a679c
|
Working on periodic
|
2019-12-02 19:25:35 +01:00 |
|
|
46d61b4117
|
Added imaginary EZFIO arrays for one-e
|
2019-12-02 18:18:30 +01:00 |
|
|
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 |
|
|
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 |
|
|
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 |
|
|
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 |
|
|
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 |
|
|
ced612bd06
|
Shortened file names
|
2019-10-28 18:24:48 +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
|
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
|
9c1932eb04
|
fixed casscf
|
2019-10-21 19:35:08 +02:00 |
|
eginer
|
6a41ec1da4
|
casscf really good
|
2019-10-21 19:19:26 +02:00 |
|
Emmanuel Giner LCT
|
37a295eec1
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-10-21 17:33:04 +02:00 |
|
Emmanuel Giner LCT
|
68fa6c332e
|
minor modifs
|
2019-10-21 17:32:38 +02:00 |
|