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837 Commits 5 Branches 85 Tags 71 MiB
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837 Commits

Author SHA1 Message Date
Atsushi Togo ee56d3476f Version number update 2014-07-18 15:53:25 +09:00
Atsushi Togo 93508a15ad In joint DOS, sum of two delta functions is also calculated 2014-07-17 15:59:20 +09:00
Atsushi Togo 2258a2bb1b Minor change of output 2014-07-14 11:48:28 +09:00
Atsushi Togo 881e5631d4 Minor change of output 2014-07-12 13:24:24 +09:00
Atsushi Togo 5a0e840511 Minor change of output 2014-07-12 13:16:22 +09:00
Atsushi Togo 74f3197f28 Modify yaml output 2014-07-11 11:52:22 +09:00
Atsushi Togo 379e7c0a7a Fix joint dos implementation in C and improve memory usage 2014-07-08 17:44:57 +09:00
Atsushi Togo dc72c95d91 Improve display output 2014-07-08 17:44:26 +09:00
Atsushi Togo 9a25df971f Tiny change 2014-07-08 00:40:14 +09:00
Atsushi Togo d6d538ce12 Number of frequency sampling points can be specified for spectrum calculation. 2014-07-08 00:36:08 +09:00
Atsushi Togo e7fa962c0b Pull out get_grid_point to spglib API 2014-07-07 18:22:19 +09:00
Atsushi Togo 897d775b5b Command option choosing grid point by grid address 2014-07-07 18:20:23 +09:00
Atsushi Togo e6dc864591 Code refactoring 2014-07-07 17:16:56 +09:00
Atsushi Togo 081c0f6314 Creating interface to translate grid address to grid point index and making difference between single and double meshes clearer 2014-07-07 01:11:08 +09:00
Atsushi Togo c4cb6479a3 Creating interface to translate grid address to grid point index 2014-07-07 01:09:47 +09:00
Atsushi Togo ac9529c794 Fix C pointer cast 2014-07-07 01:09:33 +09:00
Atsushi Togo 9a6237757e Creating interface to translate grid address to grid point index 2014-07-07 01:08:45 +09:00
Atsushi Togo 5b5b3c0afc Finding equivalent atoms with broken symmetry due to unusual supercell shape 2014-07-06 02:00:21 +09:00
Atsushi Togo 27dbc2417b Document update 2014-07-01 18:09:15 +09:00
Atsushi Togo f8305a116e Fix bug in finding equivalent atoms tantatively. 2014-06-30 22:13:23 +09:00
Atsushi Togo c207b03a39 Fix joint dos bug 2014-06-27 12:59:00 +09:00
Atsushi Togo 993509be62 Document update 2014-06-26 16:57:26 +09:00
Atsushi Togo d87da3b4ca Add and remove some information in yaml files 2014-06-26 15:57:04 +09:00
Atsushi Togo 5a8b29ac05 Minor fix 2014-06-24 18:17:29 +09:00
Atsushi Togo 66374d755f Minor modification 2014-06-24 15:06:09 +09:00
Atsushi Togo 1e26b59166 Document update 2014-06-23 18:21:25 +09:00
Atsushi Togo 44f3efc0ce Improve outcar-born and output of tensors 2014-06-23 18:14:23 +09:00
Atsushi Togo 7f3060bf14 Manual update 2014-06-23 15:56:07 +09:00
Atsushi Togo b4f5f4f3fe Reverse to the original code 2014-06-18 19:26:37 +09:00
Atsushi Togo 0850779bf5 Experimental change 2014-06-18 19:15:13 +09:00
Atsushi Togo 99898c221c Minor fix 2014-06-18 18:40:46 +09:00
Atsushi Togo b9696f7af8 Reverse to the original code 2014-06-18 18:06:29 +09:00
Atsushi Togo 1aa723ea5f Experimental change 2014-06-18 17:57:08 +09:00
Atsushi Togo e02566e068 Experimental change 2014-06-18 17:29:23 +09:00
Atsushi Togo db6d0b0c27 A little code cleanup 2014-06-17 18:32:56 +09:00
Atsushi Togo 9ce31451ca Minor changes of command options and fixes of ofrce fits 2014-06-16 17:39:15 +09:00
Atsushi Togo a396f294fe Minor changes of command options 2014-06-16 11:57:48 +09:00
Atsushi Togo 270d161457 Minor renames of options and configure setting handlings 2014-06-16 00:21:57 +09:00
Atsushi Togo c6876e3235 New option of tsym_type for testing 2014-06-16 00:01:52 +09:00
Atsushi Togo 5bc7e41032 Another way to enforce translatinal invariance 2014-06-14 21:58:00 +09:00
Atsushi Togo 22f2412994 Re-fix sprintf problem that was the behavior undefined 2014-06-11 23:19:18 +09:00
Atsushi Togo d3748e52c9 Minor change 2014-06-11 17:26:14 +09:00
Atsushi Togo 69f99217f1 Transformation matrix of unique axis b to c for monoclinic case 2014-06-11 15:02:53 +09:00
Atsushi Togo d8d7808169 Minor changes of output 2014-06-10 18:27:51 +09:00
Atsushi Togo 3b0525bdb1 Replace lifetime cutoff by maximum free path 2014-06-10 18:23:30 +09:00
Atsushi Togo 872b180d27 force-fit maintainance 2014-06-07 21:24:47 +09:00
Atsushi Togo 0551e934ae Minor update of output 2014-06-06 14:34:17 +09:00
Atsushi Togo 6c5e0a7740 Set version as 0.8.10 2014-05-31 11:51:01 +09:00
Atsushi Togo 34da310d40 Simplify the formula 2014-05-30 00:44:14 +09:00
Atsushi Togo 5af16efc9d Thermal expansion 2014-05-30 00:34:31 +09:00