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qp2
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292 Commits

Author SHA1 Message Date
Anthony Scemama cf4f9990bc Updated citation.ccf 2019-06-08 15:44:18 +02:00
Anthony Scemama c7dedf49ed More efficient multi-state selection 2019-06-08 15:14:57 +02:00
Anthony Scemama 4c5759fe6f Modified README 2019-06-08 15:14:38 +02:00
Anthony Scemama c7ef5fc8c7 Fixed tests 2019-06-05 18:57:17 +02:00
Anthony Scemama 3c6b417ae7 Type conversion 2019-06-05 18:00:04 +02:00
Anthony Scemama 9c028127a0 Updated configure 2019-06-05 17:48:19 +02:00
Anthony Scemama ab10efa313 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-05 17:39:13 +02:00
Anthony Scemama f36629173d Updated configure 2019-06-05 17:39:01 +02:00
Anthony Scemama 8a127a9bab added selection_weight to fci slave 2019-06-05 17:34:36 +02:00
Anthony Scemama 8cdcd08579 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-05 17:28:46 +02:00
Anthony Scemama 720a63aadf Bubblewrap and libcap install scripts 2019-06-05 17:28:15 +02:00
Anthony Scemama b71579ab43 Moved print_e_components 2019-06-05 16:17:53 +02:00
Anthony Scemama 7c285bddf3 Printing of components of energy: 2019-06-05 15:38:05 +02:00
Anthony Scemama 453cfa0b65 Improved weights 2019-06-05 15:07:36 +02:00
Anthony Scemama 04ca07a540 Modified weighted selection for exp 2019-06-04 18:13:52 +02:00
Anthony Scemama f514ba0acd Fixed bug in deterministic variance 2019-06-04 18:11:50 +02:00
Anthony Scemama bd9816d6e3 Fixed ZMQ stalling because of pseudo_sym 2019-06-04 18:10:56 +02:00
Anthony Scemama 6455b281ff Compiles 2019-06-04 11:56:06 +02:00
Anthony Scemama a1c9ec2503 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-04 11:39:11 +02:00
Anthony Scemama 4a72ca6b12 Added switch for multiple selection weights, including variance 2019-06-04 11:20:00 +02:00
Anthony Scemama ce0a5f4e70 Added selection factor 2019-06-04 11:16:20 +02:00
Anthony Scemama e53e7585f9 Fixed rPT2 small bug 2019-06-04 11:15:43 +02:00
Anthony Scemama fedc20dc31 rPT2 matching instead of pt2 matching 2019-06-04 11:14:42 +02:00
Anthony Scemama 6d15bf2c6d Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-05-28 18:49:34 +02:00
Anthony Scemama 96c17686b4 fixed bugs with dummy atom and becke grid 2019-05-28 18:49:21 +02:00
Anthony Scemama 982855eeb5 AVX work with AMD 2019-05-28 15:39:11 +02:00
Anthony Scemama d50cca6f88 Updated atomic data 2019-05-28 15:39:11 +02:00
Anthony Scemama 714d53363e Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
Anthony Scemama 7bc6c7e709 Fixed tests 2019-05-28 15:39:11 +02:00
Anthony Scemama 926378c1bc Fixed tests 2019-05-28 15:39:11 +02:00
Anthony Scemama f74e57ddef Fixing travis 2019-05-28 15:39:11 +02:00
Anthony Scemama b86a5ba963 research.bib 2019-05-28 15:39:09 +02:00
Anthony Scemama 3d70b0f9c2 Deterministic PT2 for < 1000 dets 2019-05-28 15:39:09 +02:00
Anouar Benali f133cb1e9f NCSU ECP and Basis set (#41) 
* 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

*  ECP from ncsu

* Update Readme file with description of Basis Set
 2019-05-28 15:39:09 +02:00
Anthony Scemama a4e328d40d Added EPYC config file 2019-05-28 15:39:09 +02:00
Anthony Scemama e98f745dba Removed install and uninstall from create_executables_list.sh 2019-05-28 15:39:09 +02:00
Anthony Scemama 7f5448fd9e
Merge branch 'master' into dev-lcpq 2019-05-28 13:50:32 +02:00
Anthony Scemama 20ca64fec9 Updated atomic data 2019-05-28 11:42:36 +02:00
Anthony Scemama b5111d0f62 Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +02:00
Anthony Scemama 2a2d1050b5 Fixed tests 2019-05-27 19:03:58 +02:00
Anthony Scemama d1716a8994 Fixed tests 2019-05-27 18:11:21 +02:00
Barthelemy Pradines LCT da51f0960b Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-05-27 15:17:26 +02:00
Barthelemy Pradines LCT 6584a0c707 added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f 2019-05-27 15:17:10 +02:00
Anthony Scemama ef0e239c6c Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-05-27 12:09:07 +02:00
Anthony Scemama e6a42a950b Fixing travis 2019-05-27 12:08:51 +02:00
Anthony Scemama de5f962429 research.bib 2019-05-27 12:08:51 +02:00
Anthony Scemama 7ddc21ee5b Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +02:00
Anthony Scemama c376dec776 Added EPYC config file 2019-05-27 12:08:51 +02:00
Anthony Scemama 6305e91cdd Removed install and uninstall from create_executables_list.sh 2019-05-27 12:08:51 +02:00
Anthony Scemama edcdc23d43 Changed QP2 logo 2019-05-27 12:08:51 +02:00