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1320 Commits

Author SHA1 Message Date
Atsushi Togo c5a16c54e5 Set phonoy version 1.10 2015-10-20 15:03:21 +09:00
Atsushi Togo 369b337ab1 Phonopy for Python3 2015-10-20 15:01:52 +09:00
Atsushi Togo 6cd6c52583 Set phonopy version 1.9.7 2015-10-20 14:09:24 +09:00
Atsushi Togo 7ace4e5fa5 Replace print ... to print(...) 2015-10-19 18:43:46 +09:00
Atsushi Togo f9c672b58f Merge for removing whitespaces 2015-10-19 11:18:26 +09:00
Atsushi Togo a1fa40a860 Add methods to get number of phonon modes to be integrated for thermal properties 2015-10-14 23:31:34 +09:00
Atsushi Togo dc9beaa83c Return to leastsq from curve_fit due to stability of fitting but no idea was found why leastsq is more stable. 2015-10-14 23:03:34 +09:00
Atsushi Togo be2a9b57b6 Pass cutoff frequency to GruneisenThermalProperties 2015-10-14 23:02:36 +09:00
Atsushi Togo e8fb956289 Method name is changed from set_thermal_properties to run. 2015-10-14 22:20:24 +09:00
Atsushi Togo 32b47c336e Remove blank spaces 2015-10-14 16:51:20 +09:00
Atsushi Togo 5829a1179e Scipy/Numpy error/warning handlings 2015-10-14 16:48:18 +09:00
Atsushi Togo 68af529056 Replace leastsq by curve_fit 2015-10-14 16:48:18 +09:00
Atsushi Togo d4fb7679b0 Minor modification 2015-10-14 16:48:18 +09:00
Atsushi Togo 9c1d84d259 Minor update of siesta examples 2015-10-14 16:43:08 +09:00
Atsushi Togo 79c78df9bc Scipy/Numpy error/warning handlings 2015-10-14 16:30:57 +09:00
Atsushi Togo 3358f35df5 Replace leastsq by curve_fit 2015-10-14 13:09:14 +09:00
Atsushi Togo 77f7672762 Merge branch 'warning' of github.com:atztogo/phonopy into warning 2015-10-14 11:30:45 +09:00
Atsushi Togo 788289ff96 Minor modification 2015-10-14 11:29:54 +09:00
Atsushi Togo 4e50838b55 Update document for --siesta and --nowritemesh 2015-10-14 11:02:18 +09:00
Henrique Miranda de735912ba Added a siesta interface 
Implemented a siesta interface. It uses regular expressions to read the
siesta .fdf input file. Also added documentation and two working
examples: Silicon and Graphene
 2015-10-13 19:08:33 +02:00
Atsushi Togo b53eb3793e Minor modification 2015-10-13 18:39:07 +09:00
Atsushi Togo 8e1a3ac0de Document update for phono3py-0.9.14 2015-10-10 12:10:18 +09:00
Atsushi Togo 82a3e8c291 Minor fix 2015-10-10 12:10:04 +09:00
Atsushi Togo 6872002b2b Set phono3py version as 0.9.14 2015-10-10 11:06:52 +09:00
Atsushi Togo 44e475a202 Error message is shown unless --gp or --ga option with --lw or --ise. 2015-10-10 11:05:07 +09:00
Atsushi Togo eadd27d5ee Minor fix for LBTE and modification to write eigenvalues of collision matrix into file 2015-10-10 11:04:16 +09:00
Atsushi Togo 521dc3946c Set phono3py version as 0.9.14 2015-10-10 10:23:40 +09:00
Atsushi Togo b6960a24ed Write number of modes used to integrate thermal properties in yaml output 2015-10-08 15:26:24 +09:00
Atsushi Togo 4a8d301363 An option --stp to show number of triplets to be calculated at each grid point is made. 2015-10-07 11:56:37 +09:00
Atsushi Togo 6ab2e53256 Reading gamma from saved data for each band index 2015-10-04 15:32:14 +09:00
Atsushi Togo 5a86da02e2 Allow calculation of elements of kappa with specific band indices 2015-10-04 12:58:12 +09:00
Atsushi Togo 25b4f0e1a7 Minor fix 2015-10-03 22:20:00 +09:00
Atsushi Togo fcdcd6aaf4 MEASURE_R2N macro is made for measuring peformance of reciprocal_to_normal_squared_openmp by JS 2015-10-03 13:27:16 +09:00
Atsushi Togo 22bb439159 OpenMP concurrency againt band^2 is implemented and automatic choice of OpenMP for triplets or band^2. 2015-10-02 16:32:22 +09:00
Atsushi Togo 7efd534703 Fix function name 2015-10-02 16:21:06 +09:00
Atsushi Togo b3f08c7202 Performance tuning by JM. 2015-10-02 15:05:04 +09:00
Atsushi Togo fe5532f4e9 --nowritemesh option (WRITE_MESH tag) is implemented. 2015-10-02 14:40:31 +09:00
Atsushi Togo 787c310f82 --nowritemesh option (WRITE_MESH tag) is implemented. 2015-10-02 14:25:24 +09:00
Atsushi Togo 3e90ff3497 Add check if forces are set. 2015-09-30 12:43:09 +09:00
Atsushi Togo 0770e2a294 Fix rhonbohedral case 2015-09-29 18:10:15 +09:00
Atsushi Togo 340a4e0087 Set phonopy version as 1.9.6.3 2015-09-29 18:09:57 +09:00
Atsushi Togo 60bdb36b3d Removal of lines to open files which write nothing. 2015-09-26 23:54:49 +09:00
Atsushi Togo 2ac4608652 --is_gamma_center is implemented in grunsein script. 2015-09-26 23:21:32 +09:00
Atsushi Togo 5287118810 Update and fix of detailed imag-part of self energy output, and document update, version 0.9.13 2015-09-26 21:44:56 +09:00
Atsushi Togo 8eecfb62c3 Add minor comment 2015-09-25 17:22:53 +09:00
Atsushi Togo 2ac4f206dd Update document 2015-09-25 17:22:43 +09:00
Atsushi Togo fe80773a38 POSCAR.yaml interface 2015-09-21 19:45:46 +09:00
Atsushi Togo 8d07592ed0 API for getting thermal properties estimated using Gruneisen parameters 2015-09-21 19:45:29 +09:00
Atsushi Togo 1dc9400d2d Minor fix of gruneisen thermal property interface 2015-09-18 00:02:54 +09:00
Atsushi Togo 60c395fc66 Minor fix and change 2015-09-17 11:48:22 +02:00