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qmckl
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1,306 Commits 16 Branches 9 Tags 86 MiB
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117 Commits

Author SHA1 Message Date
Anthony Scemama 62d04409b1 Cleaning 2021-05-12 02:20:39 +02:00
Anthony Scemama 90474fee2d parallel tangle OK 2021-05-11 12:34:12 +02:00
Anthony Scemama c61556ef77 Working on automake 2021-05-11 11:45:49 +02:00
Anthony Scemama 18ef3a02b8 Automake working 2021-05-10 23:56:26 +02:00
Anthony Scemama f524eeb22c config.h fixed 2021-05-10 10:41:59 +02:00
Anthony Scemama 8b9b671c84 Improve build system 2021-05-10 10:05:50 +02:00
Anthony Scemama 66d606ff1e -DHAVE_CONFIG_H 2021-05-09 02:12:38 +02:00
Anthony Scemama 2bb844dd59 Added configure scripts 2021-05-07 12:47:56 +02:00
Anthony Scemama c2d02f755b Added DESTDIR in Makefile 2021-04-30 01:55:50 +02:00
Anthony Scemama e2e46d0714 Moved documentation in share/doc 2021-04-30 01:26:19 +02:00
Anthony Scemama bc85565586 small changes 2021-04-28 12:08:53 +02:00
Anthony Scemama f0f6ac7d85 Added ee-distance computation 2021-04-26 01:47:29 +02:00
Anthony Scemama 56ba68b7f8 Fixed text in org file 2021-04-21 13:26:11 +02:00
Anthony Scemama 8882b4b3d4 Fix htmlize 2021-04-21 13:17:33 +02:00
Anthony Scemama 59d56f6b27 Hide code in doc 2021-04-21 13:00:24 +02:00
Anthony Scemama 399a632bdd Add doc in dist, and text doc 2021-04-21 12:44:03 +02:00
Anthony Scemama e18655b147 Added qmckl_electron 2021-04-21 01:56:47 +02:00
Anthony Scemama 03c0abbf4e Added gitignore 2021-04-21 00:00:38 +02:00
Anthony Scemama 3618cde7b1 Cleaned Makefiles 2021-04-20 18:33:36 +02:00
Anthony Scemama afd3f6ae7a Added test to set basis set parameters 2021-04-18 15:10:55 +02:00
Anthony Scemama 5c285dcdb6 Fixed distances 2021-04-17 12:35:52 +02:00
Anthony Scemama 33f33fcdf3 Auto-generate interfaces 2021-04-16 01:09:41 +02:00
Anthony Scemama ff8330f8f9 Include lib.org 2021-04-09 11:26:04 +02:00
Anthony Scemama 7397dac788 Created HPC directory 2021-04-02 12:05:13 +02:00
Anthony Scemama fbfe558937 Update names 2021-04-02 12:04:24 +02:00
Anthony Scemama 249c145d0c Added tile 2021-04-01 10:59:36 +02:00
Anthony Scemama aa8a1fd3b1 Added AO struct 2021-04-01 01:26:07 +02:00
Anthony Scemama 7642d336d1 Fixed memory leak 2021-03-31 01:52:43 +02:00
Anthony Scemama 93b5e48a6b Memory management 2021-03-30 22:40:56 +02:00
Anthony Scemama fac7e9d74f Easier context 2021-03-30 14:51:23 +02:00
Anthony Scemama 09c8f9700f Fixed const in munit and tests 2021-03-29 01:39:12 +02:00
Anthony Scemama 293f0a008e Fixed const in munit 2021-03-29 01:22:54 +02:00
Anthony Scemama a295cfe22e Compliant with CERT standard 2021-03-29 01:17:33 +02:00
Anthony Scemama 27b9fdab22 Fixed Makefile 2021-03-20 16:58:48 +01:00
Anthony Scemama be44127dba Included auto-generation of Fortran in distances 2021-03-20 16:56:22 +01:00
Anthony Scemama b1f1843e01 Fixed bug in polynomials 2021-03-19 23:16:30 +01:00
Anthony Scemama 885f7b000e Fixed Fortran interface 2021-03-19 19:11:06 +01:00
Anthony Scemama 170fc770f5 Fixed fortran interface 2021-03-19 19:05:02 +01:00
Anthony Scemama 135c27c2ef Fixed fortran interface 2021-03-19 19:02:43 +01:00
Anthony Scemama ce480af775 Added Fortran interface for qmckl_string_of_error 2021-03-19 18:59:04 +01:00
Anthony Scemama 5c81cf1dee Added qmckl_string_of_error 2021-03-19 18:17:01 +01:00
Anthony Scemama 87ad36e342 Fixing CI 2021-03-19 13:47:50 +01:00
Anthony Scemama 14c216a51a FIxed tests 2021-03-19 00:16:18 +01:00
Anthony Scemama 8c7a1df382 All tests fixed 2021-03-19 00:10:35 +01:00
Anthony Scemama 676d5867bd Fixed qmckl_memory 2021-03-18 23:55:50 +01:00
Anthony Scemama d10c84acbb Fixed context 2021-03-18 19:12:39 +01:00
Anthony Scemama 1af0bf053f Memory checking 2021-03-18 18:02:34 +01:00
Anthony Scemama 4bf71426e4 Rewrote context 2021-03-10 12:58:38 +01:00
Anthony Scemama 342c337677 Separated org-mode files 2021-03-09 01:16:23 +01:00
Anthony Scemama 8153b84c7b Working on configure.org 2021-03-07 00:58:17 +01:00