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 |
|
|
|
e53361ed97
|
Merge branch 'master' into features_periodic
|
2020-01-13 13:58:09 +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 |
|
|
|
694df1d649
|
Fixed sexplib version in configure
|
2020-01-07 11:02:11 +01:00 |
|
|
|
b9e30a96ac
|
Merge branch 'master' into bugfix
|
2020-01-07 11:01:44 +01:00 |
|
|
|
39be892bfe
|
Fixed sexplib version in configure
|
2020-01-07 09:25:00 +01:00 |
|
|
|
66967702d7
|
Merge branch 'master' into bugfix
|
2020-01-07 09:24:27 +01:00 |
|
|
|
197b1b8af7
|
Updated papers
|
2020-01-06 09:40:35 +01:00 |
|
|
|
c2a6c99c4c
|
Merge branch 'master' into biblio
|
2020-01-06 09:32:54 +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 |
|
|
|
a459a4ff45
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-10 14:57:31 +01:00 |
|
|
|
b9800fb00f
|
Added AMD Rome config file
|
2019-12-10 14:57:01 +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 |
|
|
|
ff209ff451
|
Fixed OCaml
|
2019-12-02 23:53:10 +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 |
|
|
|
4dde03bf38
|
Allow negative charges in qp_create_ezfio
|
2019-11-26 14:27:48 +01:00 |
|
