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quantum_package
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2730 Commits

Author SHA1 Message Date
Anthony Scemama 090525748a Four index file missing 2017-10-05 19:08:39 +02:00
Anthony Scemama 36bbd61c14 Forgot files in FourIdx 2017-10-05 18:52:09 +02:00
Anthony Scemama f8ee845825 Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
Anthony Scemama 574c4f1222 Four index transformation with DGEMM 2017-10-02 11:40:41 +02:00
Anthony Scemama 1c58249f53 Integrated in main program 2017-10-02 11:40:36 +02:00
Anthony Scemama 827e6933d4 Commit 2017-10-02 09:49:22 +02:00
Anthony Scemama 9772a2b7d8 Four idx almost as fast n 4 cores 2017-09-28 02:25:11 +02:00
Anthony Scemama 56609e4b3c Almost as fast 2017-09-28 01:10:44 +02:00
Anthony Scemama 6965ff1570 Symmetry OK 2017-09-27 23:13:44 +02:00
Anthony Scemama ccd4e67357 Symmetric transformation OK 2017-09-27 16:39:27 +02:00
Anthony Scemama 08460ab6a4 Merge branch 'master' into develop 
Conflicts:
	.travis.yml
	src/AO_Basis/aos.irp.f
 2017-09-26 17:33:13 +02:00
Anthony Scemama 2ac2853f5c Four index 2017-09-26 15:17:45 +02:00
Anthony Scemama 9e791e52d2 read_integrals 2017-09-26 14:54:18 +02:00
Anthony Scemama 2f82cb4ad7 Merge branch 'feature/4idx' of lpqlx139:~/quantum_package 2017-09-26 09:25:41 +02:00
Anthony Scemama 42c7cf31b7 Optimized DGEMM 2017-09-25 23:45:37 +02:00
Anthony Scemama 63af3aa6a2 OpenMP 2017-09-25 22:34:56 +02:00
Anthony Scemama 987fc65984 Introduced DGEMM 2017-09-25 21:44:04 +02:00
Anthony Scemama cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
Anthony Scemama fe56560a9c Merge branch 'master' into feature/4idx 
Conflicts:
	.travis.yml
	src/AO_Basis/aos.irp.f
 2017-09-25 19:12:41 +02:00
Anthony Scemama 813d8d5e0f Merge branch 'master' of github.com:scemama/quantum_package 2017-09-25 18:14:36 +02:00
Anthony Scemama 6b6ca9e7b6 print_integrals_ao 2017-09-25 18:14:11 +02:00
Anthony Scemama b157f952fb Optimization in selection 2017-09-25 14:10:20 +02:00
Anthony Scemama f09bd45885 Optimization in selection 2017-09-25 13:23:26 +02:00
Thomas Applencourt b4f518f44d Merge pull request #213 from scemama/master 
Bug fixes and OCaml  4.04
 2017-09-20 09:59:11 -05:00
Anthony Scemama 9776667a3a README 2017-09-20 12:48:37 +02:00
Anthony Scemama f3501a2eda Added qp_find_pi_space.ml 2017-09-19 18:59:32 +02:00
Anthony Scemama c8f676166b Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 19:53:57 +02:00
Anthony Scemama 873112cb84 Fixed overlap in Ocaml 2017-09-14 19:35:38 +02:00
Anthony Scemama 458bda7ee0 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 19:34:58 +02:00
Anthony Scemama 52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
Anthony Scemama 7f0f90b442 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 18:39:45 +02:00
Anthony Scemama 7c8f56bd06 Fixed qp_overlap_of_wf.ml 2017-09-14 18:39:40 +02:00
Anthony Scemama 0e334e108f Manual install of Lapack 2017-09-14 18:36:21 +02:00
Anthony Scemama d6b160053d Manual install of Lapack 2017-09-14 18:20:00 +02:00
Anthony Scemama 899a764147 Manual install of Lapack 2017-09-14 18:13:20 +02:00
Anthony Scemama 400225bd7b travis openblas 2017-09-14 17:47:09 +02:00
Anthony Scemama d4f764b84a travis gcc-4.9 2017-09-14 17:35:09 +02:00
Anthony Scemama f07790632d print 2017-09-14 17:20:42 +02:00
Anthony Scemama 07c7804658 Fixed itegral8 in CASSD 2017-09-14 17:16:33 +02:00
Anthony Scemama 6542a97be4 Update EZFIO.cfg 2017-09-14 13:52:32 +02:00
Anthony Scemama f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
Anthony Scemama 1e40552708 Cleaning 2017-09-14 11:36:27 +02:00
Anthony Scemama 091e9a0208 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-13 20:48:33 +02:00
Anthony Scemama 2da264acd1 Fixed OCaml 2017-09-13 20:44:12 +02:00
Anthony Scemama a7616ebad4 Fixed OCaml 2017-09-13 20:41:12 +02:00
Anthony Scemama 972147dc6f Fixed MOGuess 2017-09-13 18:23:20 +02:00
Anthony Scemama 53bca8fc92 Fixed EZFIO.cfg 2017-09-13 17:37:54 +02:00
Anthony Scemama 202a5ac1a2 Fixed warning 2017-09-13 17:24:29 +02:00
Anthony Scemama a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
Anthony Scemama 788b6cfe49 Fixed Huckel guess 2017-09-13 10:04:35 +02:00