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TApplencourt-patch-1

biblio

bugfix

cleaning_dft

cleaning_kpts

csf

daily-test

dev-broken

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dev-stable

dev-stable-pt-charges

dev-stable-rdm

dev-stable-tc-scf

dev-tc

features_casscf

features_kpts

features_periodic

features_spack

gh-pages

good-dev-tc

guix

kgasperich-patch-1

kgasperich-patch-2

kpts-patch-1

macos

master

torus

trexio

v1j4y-patch-2

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2.0.0

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2.1.1

2.1.2

v0.0-kpts

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v2.0.0-beta

v2.1.1

v2.2.2

b60262b062 added complex ao_ortho_canonical Kevin Gasperich 2020-01-27 16:30:28 -0600
c22daadf40 Moving to Python3. Anthony Scemama 2020-01-27 22:30:01 +0100
99d6826b89 added mo utils for periodic Kevin Gasperich 2020-01-27 15:29:25 -0600
394b6ce404 fixed problem with truncated mo_coef_imag save Kevin Gasperich 2020-01-27 13:38:29 -0600
5eb1c17614 added provider for complex mos; working on saving complex mos Kevin Gasperich 2020-01-27 13:36:13 -0600
a67497fba8 added NEED and readme for utils_periodic Kevin Gasperich 2020-01-27 06:18:54 -0600
7dfc072150 working on complex hf Kevin Gasperich 2020-01-24 08:50:15 -0600
c050f2859e minor change in complex huckel Kevin Gasperich 2020-01-24 07:58:06 -0600
3b63d807fc added complex huckel Kevin Gasperich 2020-01-24 07:57:38 -0600
bcc23bf47f finished complex mapping, starting comples hartree fock Kevin Gasperich 2020-01-24 07:42:37 -0600
4e93390632 working on two e ints Kevin Gasperich 2020-01-22 11:35:41 -0600
bc7d762fe5

Merge branch 'master' into revert-72-Fix_SaveForQMCPACK Anthony Scemama 2020-01-17 10:05:37 +0100
949ff3ce3a added periodic ao bielec map Kevin Gasperich 2020-01-13 11:01:10 -0600
514b3172fc Merge remote-tracking branch 'origin/dev' into features_periodic Anthony Scemama 2020-01-13 14:14:01 +0100
e53361ed97 Merge branch 'master' into features_periodic Anthony Scemama 2020-01-13 13:58:09 +0100
c50707568c New weights in selection Anthony Scemama 2020-01-07 15:48:37 +0100
9fd07ced0e Merge branch 'master' into dev Anthony Scemama 2020-01-07 11:44:20 +0100
694df1d649

Fixed sexplib version in configure Anthony Scemama 2020-01-07 11:02:11 +0100
b9e30a96ac

Merge branch 'master' into bugfix Anthony Scemama 2020-01-07 11:01:44 +0100
39be892bfe Fixed sexplib version in configure Anthony Scemama 2020-01-07 09:25:00 +0100
66967702d7 Merge branch 'master' into bugfix Anthony Scemama 2020-01-07 09:24:27 +0100
0e88fb689a Revert "Fix for save_for_qmcpack (#72)" Anthony Scemama 2020-01-07 09:13:08 +0100
197b1b8af7 Updated papers Anthony Scemama 2020-01-06 09:40:35 +0100
c2a6c99c4c Merge branch 'master' into biblio Anthony Scemama 2020-01-06 09:32:54 +0100
aded338cc5 Fix for save_for_qmcpack (#72) Anouar Benali 2020-01-02 13:17:17 -0600
97a3de64e4 Fix for save_for_qmcpack anbenali 2019-12-30 14:50:49 -0600
0da7d27422 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-12-17 11:36:20 +0100
8a7d12efdf Fixed Anthony Scemama 2019-12-17 11:36:10 +0100
172e245543 Fixed parallel selection with a huge nb of slaves Anthony Scemama 2019-12-17 11:27:35 +0100
0b2fe07290 New selection scheme with SA, variance and rPT2 Anthony Scemama 2019-12-17 10:54:03 +0100
a459a4ff45 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-12-10 14:57:31 +0100
b9800fb00f Added AMD Rome config file Anthony Scemama 2019-12-10 14:57:01 +0100
f65b7c0ead minor name change Kevin Gasperich 2019-12-09 12:16:48 -0600
15ab29206c Fixed type conversions Anthony Scemama 2019-12-03 00:15:01 +0100
ff209ff451 Fixed OCaml Anthony Scemama 2019-12-02 23:53:10 +0100
eb3a8a679c Working on periodic Anthony Scemama 2019-12-02 19:25:35 +0100
46d61b4117 Added imaginary EZFIO arrays for one-e Anthony Scemama 2019-12-02 18:18:30 +0100
6d064b9bf0 Added ao_one_e_ints_periodic Anthony Scemama 2019-12-02 16:20:11 +0100
2f3ce3d59a Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-12-02 15:01:42 +0100
4dde03bf38 Allow negative charges in qp_create_ezfio Anthony Scemama 2019-11-26 14:27:48 +0100
cc5543d5bf Dynamic Davidson threshold Anthony Scemama 2019-11-26 10:22:07 +0100
fe56579ae4 Safe lapack calls with int32 Anthony Scemama 2019-11-21 09:56:30 +0100
4fa043f9af print Anthony Scemama 2019-11-20 16:47:41 +0100
98857368ee

Merge pull request #71 from QuantumPackage/bugfix Anthony Scemama 2019-11-19 20:54:03 +0100
b9c828b6a1 Merge branch 'bugfix' into dev Anthony Scemama 2019-11-19 19:02:53 +0100
9a149e4cfb Fixed selection weight on slaves Anthony Scemama 2019-11-19 18:55:21 +0100
35e8e70a1f removed warnings in ocaml Anthony Scemama 2019-11-19 18:17:50 +0100
8185c9420e Merge branch 'master' into dev Anthony Scemama 2019-11-19 18:07:59 +0100
55736addf2 Update tests Anthony Scemama 2019-11-19 18:07:51 +0100
ed25bf565c Merge branch 'mmap' into dev Anthony Scemama 2019-11-19 18:05:17 +0100
68e2173a68 Merge branch 'master' into dev Anthony Scemama 2019-11-19 17:57:21 +0100
2e600b5737 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev Anthony Scemama 2019-11-19 17:56:51 +0100
bca317a415 Optimizations Anthony Scemama 2019-11-19 00:07:21 +0100
08d197ebbb Optimizations Anthony Scemama 2019-11-18 20:06:05 +0100
0f8ea82d68 Don't recompute 1st Davidson iteration Anthony Scemama 2019-11-18 13:21:51 +0100
328672f6be Comments Anthony Scemama 2019-10-30 15:28:46 +0100
4087f1ebbc Update fci tests Anthony Scemama 2019-10-29 17:53:40 +0100
35f7b26ec5 Fixed bug in get_d0 Anthony Scemama 2019-10-29 12:13:14 +0100
7237e885c3 Removed debbuging code Anthony Scemama 2019-10-29 01:26:34 +0100
b7fc1b94a6 Fixed bug in singles Anthony Scemama 2019-10-29 01:22:42 +0100
ecd1e840b5 working on some bugs for pert 2rdm features_casscf Emmanuel Giner LCT 2019-10-29 00:55:04 +0100
53242a66b7 perturbative rdm gives an error of 1 percent with respect to the pt2 Emmanuel Giner LCT 2019-10-28 23:43:18 +0100
634aa4d7a3

Update README.md Anthony Scemama 2019-10-28 19:20:02 +0100
ced612bd06 Shortened file names 2.1.0 Anthony Scemama 2019-10-28 18:24:48 +0100
d516a57650

Merge pull request #70 from QuantumPackage/dev-lct Anthony Scemama 2019-10-28 17:57:28 +0100
294cd677f1 added EZFIO.cfg and test file for casscf Emmanuel Giner LCT 2019-10-28 16:11:23 +0100
50d972923c Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-10-28 16:08:55 +0100
6fb14f05a7 added EZFIO.cfg Emmanuel Giner LCT 2019-10-28 16:08:37 +0100
d80e36961b working on perturbative rdm Emmanuel Giner LCT 2019-10-28 16:07:44 +0100
d00f55c28a Update EZFIO Anthony Scemama 2019-10-27 23:48:25 +0100
893ee6b654 pert 2rdm work for the Li atom with HF Emmanuel Giner LCT 2019-10-26 17:05:16 +0200
2bda93a97b pert 2 rdm works for a single determinant Emmanuel Giner LCT 2019-10-26 16:20:43 +0200
b470cb6c1e state average works Emmanuel Giner LCT 2019-10-25 17:31:09 +0200
65a5b87a43 put the correct weight in the 2RDM Emmanuel Giner LCT 2019-10-25 01:30:30 +0200
4257399ca9 Compatibility with EZFIO v1.6.0 Emmanuel Giner LCT 2019-10-24 21:41:54 +0200
9ba571a910 removed generators bitmaks, and casscf with not continuous orbital windows is working Emmanuel Giner LCT 2019-10-24 18:53:02 +0200
40239f100c Merge alors Emmanuel Giner LCT 2019-10-24 13:55:38 +0200
502e787323 added general svd for new mo Emmanuel Giner LCT 2019-10-24 13:44:40 +0200
7793832613 tunning the neworbs Emmanuel Giner 2019-10-23 02:50:11 +0200
99a3071489 the casscf adapts Emmanuel Giner 2019-10-23 02:42:17 +0200
b7992a11a9 working ... eginer 2019-10-23 00:11:55 +0200
0b6bc9abc1 not much of improvements ... eginer 2019-10-22 20:22:54 +0200
713ef176a1 natural orbitals of the super_ci works eginer 2019-10-22 20:00:19 +0200
ecc9faa0b9 super_ci density matrix seems to work eginer 2019-10-22 19:39:49 +0200
c518296711 Merge branch 'casscf_good' into features_casscf eginer 2019-10-22 19:01:44 +0200
4c69e8fd00 modified core_inact dimension eginer 2019-10-22 19:01:31 +0200
fb73acf38d super_ci dm not working eginer 2019-10-22 18:56:26 +0200
d1145b48db added swap_orb.irp.f eginer 2019-10-22 14:18:25 +0200
7df04ab04e removed useless files in casscf eginer 2019-10-22 10:39:27 +0200
9c1932eb04 fixed casscf eginer 2019-10-21 19:35:08 +0200
6a41ec1da4 casscf really good eginer 2019-10-21 19:19:26 +0200
be7cfe2d88 Merge branch 'master' into dev Anthony Scemama 2019-10-21 17:41:05 +0200
e61cf32ea3 Force GCC for dependencies Anthony Scemama 2019-10-21 17:40:54 +0200
e3cbde9ac8 merge alors Emmanuel Giner LCT 2019-10-21 17:35:48 +0200
37a295eec1 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-10-21 17:33:04 +0200
68fa6c332e minor modifs Emmanuel Giner LCT 2019-10-21 17:32:38 +0200
cebc19a601

Merge Master (#69) Anthony Scemama 2019-10-21 16:45:00 +0200
af01bbe2d5

Merge branch 'dev-lct' into master Anthony Scemama 2019-10-21 15:06:09 +0200
1bf836d4a3

Bugfix (#67) Anthony Scemama 2019-10-21 15:00:36 +0200
c8530a5dc6 Fix IRPF90 Path Anthony Scemama 2019-10-21 14:32:25 +0200