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2.0.0

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v2.0.0-beta

v2.1.1

v2.2.2

c7dedf49ed More efficient multi-state selection Anthony Scemama 2019-06-08 15:14:57 +0200
4c5759fe6f Modified README Anthony Scemama 2019-06-08 15:14:38 +0200
c7ef5fc8c7 Fixed tests Anthony Scemama 2019-06-05 18:57:17 +0200
3c6b417ae7 Type conversion Anthony Scemama 2019-06-05 18:00:04 +0200
9c028127a0 Updated configure Anthony Scemama 2019-06-05 17:48:19 +0200
ab10efa313 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq Anthony Scemama 2019-06-05 17:39:13 +0200
f36629173d Updated configure Anthony Scemama 2019-06-05 17:39:01 +0200
8a127a9bab added selection_weight to fci slave Anthony Scemama 2019-06-05 17:34:36 +0200
8cdcd08579 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq Anthony Scemama 2019-06-05 17:28:46 +0200
720a63aadf Bubblewrap and libcap install scripts Anthony Scemama 2019-06-05 17:28:15 +0200
b71579ab43 Moved print_e_components Anthony Scemama 2019-06-05 16:12:04 +0200
7c285bddf3 Printing of components of energy: Anthony Scemama 2019-06-05 15:38:05 +0200
453cfa0b65 Improved weights Anthony Scemama 2019-06-05 15:07:36 +0200
71c186e67a added gradients of the squared of the total density Emmanuel Giner LCT 2019-06-04 19:35:09 +0200
04ca07a540 Modified weighted selection for exp Anthony Scemama 2019-06-04 18:12:55 +0200
f514ba0acd Fixed bug in deterministic variance Anthony Scemama 2019-06-04 18:11:50 +0200
bd9816d6e3 Fixed ZMQ stalling because of pseudo_sym Anthony Scemama 2019-06-04 18:10:56 +0200
6455b281ff Compiles Anthony Scemama 2019-06-04 11:42:55 +0200
a1c9ec2503 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq Anthony Scemama 2019-06-04 11:39:11 +0200
4a72ca6b12 Added switch for multiple selection weights, including variance Anthony Scemama 2019-06-04 11:16:47 +0200
ce0a5f4e70 Added selection factor Anthony Scemama 2019-06-04 11:16:20 +0200
e53e7585f9 Fixed rPT2 small bug Anthony Scemama 2019-06-04 11:15:43 +0200
fedc20dc31 rPT2 matching instead of pt2 matching Anthony Scemama 2019-06-04 11:14:42 +0200
4093466b95 fixed little bug Barthelemy Pradines LCT 2019-05-31 17:43:05 +0200
419681278b Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Barthelemy Pradines LCT 2019-05-31 17:37:43 +0200
e13175e328 added regular_range_Hartree_operator Barthelemy Pradines LCT 2019-05-31 17:36:16 +0200
f343b5c00a Merge branch 'dev-lcpq' into dev-lct Emmanuel Giner LCT 2019-05-31 15:35:35 +0200
9acc90d659 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-05-31 15:35:01 +0200
70536970b0 Fix small format issue in ECP anbenali 2019-05-29 12:03:06 -0500
0aa7c96053 Small error in format anbenali 2019-05-29 11:55:24 -0500
76ead1cdfb added ec_lyp Emmanuel Giner LCT 2019-05-28 19:31:47 +0200
6d15bf2c6d Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq Anthony Scemama 2019-05-28 18:49:34 +0200
96c17686b4 fixed bugs with dummy atom and becke grid Anthony Scemama 2019-05-28 18:49:21 +0200
982855eeb5 AVX work with AMD Anthony Scemama 2019-05-28 15:39:07 +0200
d50cca6f88 Updated atomic data Anthony Scemama 2019-05-28 11:42:36 +0200
714d53363e Update documentation and qp_set_frozne_core Anthony Scemama 2019-05-28 10:23:50 +0200
7bc6c7e709 Fixed tests Anthony Scemama 2019-05-27 19:03:58 +0200
926378c1bc Fixed tests Anthony Scemama 2019-05-27 18:11:21 +0200
f74e57ddef Fixing travis Anthony Scemama 2019-05-27 12:07:09 +0200
b86a5ba963 research.bib Anthony Scemama 2019-05-27 11:02:52 +0200
3d70b0f9c2 Deterministic PT2 for < 1000 dets Anthony Scemama 2019-05-27 10:46:01 +0200
f133cb1e9f NCSU ECP and Basis set (#41) Anouar Benali 2019-05-24 16:19:34 -0500
a4e328d40d Added EPYC config file Anthony Scemama 2019-05-24 19:25:46 +0200
e98f745dba Removed install and uninstall from create_executables_list.sh Anthony Scemama 2019-05-15 16:37:43 +0200
bdc56d4ee3

Merge pull request #42 from QuantumPackage/dev-lcpq Anthony Scemama 2019-05-28 13:51:38 +0200
7f5448fd9e

Merge branch 'master' into dev-lcpq Anthony Scemama 2019-05-28 13:50:32 +0200
20ca64fec9 Updated atomic data Anthony Scemama 2019-05-28 11:42:36 +0200
b5111d0f62 Update documentation and qp_set_frozne_core Anthony Scemama 2019-05-28 10:23:50 +0200
2a2d1050b5 Fixed tests Anthony Scemama 2019-05-27 19:03:58 +0200
d1716a8994 Fixed tests Anthony Scemama 2019-05-27 18:11:21 +0200
da51f0960b Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Barthelemy Pradines LCT 2019-05-27 15:17:26 +0200
6584a0c707 added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f Barthelemy Pradines LCT 2019-05-27 15:17:10 +0200
ef0e239c6c Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq Anthony Scemama 2019-05-27 12:09:07 +0200
e6a42a950b Fixing travis Anthony Scemama 2019-05-27 12:07:09 +0200
de5f962429 research.bib Anthony Scemama 2019-05-27 11:02:52 +0200
7ddc21ee5b Deterministic PT2 for < 1000 dets Anthony Scemama 2019-05-27 10:46:01 +0200
c376dec776 Added EPYC config file Anthony Scemama 2019-05-24 19:25:46 +0200
6305e91cdd Removed install and uninstall from create_executables_list.sh Anthony Scemama 2019-05-15 16:37:43 +0200
edcdc23d43 Changed QP2 logo Anthony Scemama 2019-05-15 15:56:21 +0200
137c67c9e8 Allow qp_edit to increase n_det Anthony Scemama 2019-05-15 15:46:42 +0200
81a3997853 Added flag for small/large core Anthony Scemama 2019-05-15 15:46:23 +0200
122650e6d9 Dynamic weights for better selection Anthony Scemama 2019-05-15 12:29:39 +0200
89843eaf0b Error msg Anthony Scemama 2019-05-15 11:16:59 +0200
82986ef3de Fixing travis Anthony Scemama 2019-04-10 19:41:07 +0200
4a99ad8252 Removed test in reverse Anthony Scemama 2019-04-10 18:55:01 +0200
b086a3a33c Commented index_reverse and acceleration Anthony Scemama 2019-04-10 17:19:44 +0200
7a8f3785a1 Removed unused variable Anthony Scemama 2019-03-20 13:45:25 +0100
fe47bc818c research.bib Anthony Scemama 2019-05-27 11:02:52 +0200
72e4e96ea5 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq Anthony Scemama 2019-05-27 10:46:14 +0200
d4f3ddcc78 Deterministic PT2 for < 1000 dets Anthony Scemama 2019-05-27 10:46:01 +0200
452bd1142f NCSU ECP and Basis set (#41) Anouar Benali 2019-05-24 16:19:34 -0500
5d951efd51 Update Readme file with description of Basis Set anbenali 2019-05-24 13:55:43 -0500
d9189285a7 Added EPYC config file Anthony Scemama 2019-05-24 19:25:46 +0200
0b3cd3fdef ECP from ncsu anbenali 2019-05-24 12:19:23 -0500
83a9ce67db Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar anbenali 2019-05-24 12:18:48 -0500
5e732b0f61 modified stuffs Pierre Loos 2019-05-23 16:06:37 +0200
35cdb13bd4 added some stuffs for getting the bielec integrals Emmanuel Giner LCT 2019-05-20 08:54:39 +0200
a7c1a04840 added get integral ao with two index only Emmanuel Giner LCT 2019-05-16 12:18:43 +0200
1d33bd119b

Merge pull request #39 from QuantumPackage/dev-lcpq Anthony Scemama 2019-05-16 09:28:46 +0200
a7c467c708 Removed install and uninstall from create_executables_list.sh Anthony Scemama 2019-05-15 16:37:43 +0200
9f7b159fe1 Merge branch 'dev-lct' into dev-lcpq Anthony Scemama 2019-05-15 16:17:26 +0200
2702d3b023 removed eqv -> not Anthony Scemama 2019-05-15 16:13:41 +0200
186ca2434f Fixed local.rc Anthony Scemama 2019-05-15 16:02:41 +0200
a0f6165ff3 Changed QP2 logo Anthony Scemama 2019-05-15 15:56:21 +0200
68e2978aba qp_box Anthony Scemama 2019-05-15 15:55:13 +0200
e85a83bad0 Allow qp_edit to increase n_det Anthony Scemama 2019-05-15 15:46:42 +0200
c994a8872a Added flag for small/large core Anthony Scemama 2019-05-15 15:46:23 +0200
098643d22f Dynamic weights for better selection Anthony Scemama 2019-05-15 12:29:39 +0200
662d141cd3 Error msg Anthony Scemama 2019-05-15 11:16:59 +0200
7e679b11b1 modified core_inact_act_virt.irp.f Emmanuel Giner LCT 2019-05-10 16:00:04 +0200
514975be09 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct Emmanuel Giner LCT 2019-05-09 23:58:52 +0200
cc578279e7 added rotate mos Emmanuel Giner LCT 2019-05-09 23:58:36 +0200
6673fc40eb modified print_ci_vectors Emmanuel Giner LCT 2019-05-07 12:14:39 +0200
64b4d5d4d7 Merge branch 'master' into dev-lct Emmanuel Giner LCT 2019-05-07 11:17:54 +0200
d8a1fa8ad4 Merge remote-tracking branch 'origin/dev' into dev-lct Emmanuel Giner LCT 2019-05-07 11:17:34 +0200
0d2a2fe327 pseudo check of the symmetry eginer 2019-04-26 17:56:57 +0200
4fd5c4b75b added check_sym eginer 2019-04-26 17:32:52 +0200
0b3c2804a2 added check_sym eginer 2019-04-26 17:31:15 +0200
645148d74c updated MO_label.mli Emmanuel Giner 2019-04-17 17:32:07 +0200
f64ce601f5 Merge branch 'master' of https://github.com/QuantumPackage/qp2 Alice Cuzzocrea 2019-04-12 13:34:55 +0200