| d92a15c | Yufeng Liang | 06 July 2020, 05:41:48 UTC | Update the pub list | 06 July 2020, 05:41:48 UTC |
| 8fa6ecf | Yufeng Liang | 01 July 2020, 08:32:09 UTC | Update the pub list | 01 July 2020, 08:32:09 UTC |
| 5193ae9 | Yufeng Liang | 20 September 2019, 06:35:25 UTC | Update README.md | 20 September 2019, 06:35:25 UTC |
| ab27e8b | Yufeng Liang | 29 September 2018, 18:34:51 UTC | Update README.md | 29 September 2018, 18:34:51 UTC |
| 7cc70cd | Yufeng Liang | 18 September 2018, 05:06:43 UTC | Update README.md | 18 September 2018, 05:06:43 UTC |
| e6cc1c6 | Yufeng Liang | 18 September 2018, 00:42:01 UTC | Update README.md | 18 September 2018, 00:42:01 UTC |
| 79c320f | yufengliang | 17 September 2018, 23:01:49 UTC | Merge branch 'master' of https://github.com/yufengliang/mbxaspy | 17 September 2018, 23:01:49 UTC |
| eac0da1 | yufengliang | 17 September 2018, 23:01:37 UTC | update manual | 17 September 2018, 23:01:37 UTC |
| e15b9c9 | Yufeng Liang | 14 September 2018, 02:05:49 UTC | Improve README.md | 14 September 2018, 02:05:49 UTC |
| 8c7843e | yufengliang | 14 September 2018, 01:58:49 UTC | mv the tutorial for mbxaspy | 14 September 2018, 01:58:49 UTC |
| d6be7f7 | Yufeng Liang | 13 September 2018, 22:30:39 UTC | Create README.md | 13 September 2018, 22:30:39 UTC |
| ce2eccd | Yufeng Liang | 13 September 2018, 22:11:45 UTC | upload a logo | 13 September 2018, 22:11:45 UTC |
| f22aa16 | yufengliang | 13 September 2018, 00:41:32 UTC | Add Apache License | 13 September 2018, 00:41:32 UTC |
| e704561 | yufengliang | 13 September 2018, 00:38:10 UTC | rm notes | 13 September 2018, 00:38:10 UTC |
| acd822d | yufengliang | 13 September 2018, 00:35:31 UTC | Add a manual for ShirleyXAS + MBXASPY Chapter 2 contains 7 examples that basically cover all the functionality of the code. The other chapters are still being composed. | 13 September 2018, 00:35:31 UTC |
| e25b418 | yufengliang | 24 August 2018, 18:40:16 UTC | Merge branch 'master' of https://github.com/yufengliang/mbxaspy | 24 August 2018, 18:40:16 UTC |
| 3915b5a | yufengliang | 24 August 2018, 18:38:36 UTC | Fix a bug with partial occupation sticks[0][2:] is a list so sticks[0][2:] * nocc only duplicates the list but does not multiply each element of sticks[0][2:] with a constant. | 24 August 2018, 18:38:36 UTC |
| acaf397 | Yufeng Liang | 14 August 2018, 06:17:31 UTC | fix a bug in gaussian_slice r = sp.sqrt(-2.0 * sigma * sp.log(small_thr)) should be r = sigma* sp.sqrt(-2.0 * sp.log(small_thr)) | 14 August 2018, 06:17:31 UTC |
| 8f27cf8 | yufengliang | 12 April 2018, 19:49:04 UTC | add nbnd_i0 for lower bound | 12 April 2018, 19:49:04 UTC |
| e406939 | Yufeng Liang | 09 April 2018, 21:47:23 UTC | Important bug fix related to QR | 09 April 2018, 21:47:23 UTC |
| 6c070ef | yufengliang | 02 March 2018, 00:32:35 UTC | add instructions to inp_all_atoms.sh | 02 March 2018, 00:32:35 UTC |
| d1fc50a | yufengliang | 15 December 2017, 22:29:39 UTC | Merge branch 'master' of https://github.com/yufengliang/mbxaspy | 15 December 2017, 22:29:39 UTC |
| e372955 | yufengliang | 15 December 2017, 22:29:17 UTC | updates tutorial (pseudo) | 15 December 2017, 22:29:17 UTC |
| a65a2fb | Yufeng Liang | 15 December 2017, 18:36:13 UTC | Delete Tutorial.docx | 15 December 2017, 18:36:13 UTC |
| d6280e6 | yufengliang | 15 December 2017, 18:35:37 UTC | tutorial.docx -> pdf | 15 December 2017, 18:35:37 UTC |
| db7eb99 | yufengliang | 13 December 2017, 22:38:27 UTC | Merge branch 'develop' | 13 December 2017, 22:38:27 UTC |
| 2597273 | yufengliang | 11 December 2017, 23:16:12 UTC | add gram-schmidt | 11 December 2017, 23:16:12 UTC |
| 24b8874 | Yufeng Liang | 30 November 2017, 08:14:27 UTC | fix spherical average for afi | 30 November 2017, 08:14:27 UTC |
| ab24dec | Yufeng Liang | 29 November 2017, 23:05:07 UTC | afi working now | 29 November 2017, 23:05:07 UTC |
| dfa8167 | yufengliang | 19 November 2017, 01:02:51 UTC | add afi spectrum (need debugs) | 19 November 2017, 01:02:51 UTC |
| cb9ad19 | Yufeng Liang | 02 November 2017, 18:53:26 UTC | Merge branch 'master' of https://github.com/yufengliang/mbxaspy | 02 November 2017, 18:53:26 UTC |
| 0b7bfbd | Yufeng Liang | 02 November 2017, 18:53:07 UTC | ad-hoc scripts for multiple atoms | 02 November 2017, 18:53:07 UTC |
| 44f9951 | Yufeng Liang | 03 October 2017, 23:55:37 UTC | charge-transfer run ok in mpi | 03 October 2017, 23:55:37 UTC |
| 165c632 | yufengliang | 02 October 2017, 20:57:15 UTC | add charge-transfer analysis (need tests) | 02 October 2017, 20:57:15 UTC |
| 5979607 | yufengliang | 08 September 2017, 00:25:54 UTC | Correct the doc file | 08 September 2017, 00:25:54 UTC |
| 062e19a | yufengliang | 08 September 2017, 00:18:56 UTC | Merge branch 'master' of https://github.com/yufengliang/mbxaspy | 08 September 2017, 00:18:56 UTC |
| 81d13ed | yufengliang | 08 September 2017, 00:18:25 UTC | Add a short tutorial document | 08 September 2017, 00:18:25 UTC |
| cde9cef | yufengliang | 08 September 2017, 00:15:26 UTC | Add a short tutorial doc | 08 September 2017, 00:15:26 UTC |
| d15e81a | yufengliang | 07 September 2017, 00:34:15 UTC | Merge branch 'develop' of https://github.com/yufengliang/mbxaspy into develop | 07 September 2017, 00:34:15 UTC |
| c3ccf0c | yufengliang | 07 September 2017, 00:34:01 UTC | Updates TODO and notes | 07 September 2017, 00:34:01 UTC |
| cf38942 | Yufeng Liang | 29 August 2017, 22:33:44 UTC | Fix a bug with initializing nelec | 29 August 2017, 22:33:44 UTC |
| f79efe5 | Yufeng Liang | 23 August 2017, 18:42:28 UTC | Enable overwriting nelec | 23 August 2017, 18:42:28 UTC |
| 57ab179 | Yufeng Liang | 29 July 2017, 17:04:30 UTC | Fix bugs when combine spectra for multiple atoms It works for MD water, lif now ... | 29 July 2017, 17:04:30 UTC |
| b24497f | Yufeng Liang | 28 July 2017, 00:38:19 UTC | Fix a bug with testing xmat existence. | 28 July 2017, 00:38:19 UTC |
| b36585b | Yufeng Liang | 24 July 2017, 21:10:18 UTC | show # mpi tasks | 24 July 2017, 21:10:18 UTC |
| 6410423 | Yufeng Liang | 23 July 2017, 01:31:46 UTC | fix a bug with wi | 23 July 2017, 01:31:46 UTC |
| 085211a | yufengliang | 23 July 2017, 01:12:33 UTC | Merge branch 'develop' of https://github.com/yufengliang/mbxaspy into develop | 23 July 2017, 01:12:33 UTC |
| f351b01 | yufengliang | 23 July 2017, 01:09:27 UTC | allow users to input weights when combine spec | 23 July 2017, 01:09:27 UTC |
| 26dbf85 | Yufeng Liang | 21 July 2017, 20:39:02 UTC | xmat -> complex, = -> += | 21 July 2017, 20:39:02 UTC |
| b652011 | Yufeng Liang | 21 July 2017, 18:16:50 UTC | Read the first 3 indices of the pos matrix elements, not 2. | 21 July 2017, 18:16:50 UTC |
| 38aee5b | yufengliang | 21 July 2017, 18:06:35 UTC | Merge branch 'develop' of https://github.com/yufengliang/mbxaspy into develop | 21 July 2017, 18:06:35 UTC |
| 183e495 | Yufeng Liang | 21 July 2017, 18:05:19 UTC | Correcting species problem for GS | 21 July 2017, 18:05:19 UTC |
| d793543 | yufengliang | 21 July 2017, 17:19:57 UTC | correcting species problem for GS | 21 July 2017, 17:19:57 UTC |
| ecdb362 | yufengliang | 21 July 2017, 00:36:08 UTC | Add use_pos for calculating xmat So now I can skip reading xmat from shirley_xas. If use_pos = True, the code will look for the *.pos file for the corresponding pseudopotential in the pseudo library, and use the position matrix elements in that file to calculate the transition matrix elements for all bands in the system (emtpy or occupied): xmat: < nk | r_i | h_c > xmat is an array of nbnd x ncp x nxyz. n in range(nbnd) c in range(ncp) i in range(nxyz) This is particularly useful for: (1) cases where there are more than one excited atom (2) non K edges situations where there are multiple core levels, though rehybridization of the core levels under SO coupling still needs to be coded. This part needs to be further tested for more examples. | 21 July 2017, 00:36:08 UTC |
| 1257f27 | Yufeng Liang | 17 July 2017, 06:12:30 UTC | Merge branch 'develop' of https://github.com/yufengliang/mbxaspy into develop | 17 July 2017, 06:12:30 UTC |
| ce79ff6 | Yufeng Liang | 17 July 2017, 06:02:14 UTC | Add xps_only to skip many-body xas calculation In future, we should also stop asking for xmat or pos file if the xps_only flag is True. | 17 July 2017, 06:02:14 UTC |
| 8becce7 | yufengliang | 12 July 2017, 06:02:40 UTC | Add an utility folder First script: combine_xatm_spec_shirley.py Combine spectra for multiple excited-atoms calculated by shirley_xas | 12 July 2017, 06:02:40 UTC |
| b2e3712 | Yufeng Liang | 11 July 2017, 21:29:00 UTC | print out mp.sum for each proc (for test) | 11 July 2017, 21:29:00 UTC |
| bcee1d8 | Yufeng Liang | 04 July 2017, 23:55:46 UTC | thicker dashed curves | 04 July 2017, 23:55:46 UTC |
| 35e11cb | Yufeng Liang | 15 June 2017, 22:37:23 UTC | Add messsages to output log | 15 June 2017, 22:37:23 UTC |
| 037c590 | Yufeng Liang | 15 June 2017, 15:36:40 UTC | reduce nbnd to nbnd_use for eigvec | 15 June 2017, 15:36:40 UTC |
| 226d1dd | Yufeng Liang | 14 June 2017, 23:42:01 UTC | update TODO | 14 June 2017, 23:42:01 UTC |
| d2dda3a | Yufeng Liang | 14 June 2017, 18:12:19 UTC | Make sure every pool is working on some k-points | 14 June 2017, 18:12:19 UTC |
| ae69546 | Yufeng Liang | 24 May 2017, 09:12:39 UTC | define ind in spec_analysis (gamma) | 24 May 2017, 09:12:39 UTC |
| 4480098 | Yufeng Liang | 23 May 2017, 01:10:34 UTC | improve exception of overlap input | 23 May 2017, 01:10:34 UTC |
| 4aba7f4 | Yufeng Liang | 23 May 2017, 00:50:03 UTC | missing 'xps' in the stick variable (deleted by mistake ?) | 23 May 2017, 00:50:03 UTC |
| 0792d1e | Yufeng Liang | 18 May 2017, 08:10:51 UTC | Merge branch 'develop' of https://github.com/yufengliang/mbxaspy into develop | 18 May 2017, 08:10:51 UTC |
| 43c1eb2 | Yufeng Liang | 18 May 2017, 08:09:58 UTC | Increase max length for elements | 18 May 2017, 08:09:58 UTC |
| 7e745f0 | yufengliang | 08 May 2017, 20:12:55 UTC | Add convergence test for maxfn | 08 May 2017, 20:12:55 UTC |
| b227fe2 | yufengliang | 05 May 2017, 21:02:46 UTC | user_input -> userin | 05 May 2017, 21:02:46 UTC |
| 209ba1f | yufengliang | 05 May 2017, 20:51:15 UTC | tweak main | 05 May 2017, 20:51:15 UTC |
| 6dd0eee | yufengliang | 04 May 2017, 04:51:15 UTC | Add spec_o subject to the double-broadening issue | 04 May 2017, 04:51:15 UTC |
| f9e7017 | yufengliang | 04 May 2017, 04:30:05 UTC | mix_spin for spec_xas | 04 May 2017, 04:30:05 UTC |
| 6bb3e24 | yufengliang | 04 May 2017, 04:27:25 UTC | mp_sum for bse spectra | 04 May 2017, 04:27:25 UTC |
| bb2b2e7 | Yufeng Liang | 04 May 2017, 03:55:57 UTC | Sort BSE energies | 04 May 2017, 03:55:57 UTC |
| 9abe436 | Yufeng Liang | 04 May 2017, 00:35:29 UTC | print sticks in main for debug | 04 May 2017, 00:35:29 UTC |
| 8b2c363 | Yufeng Liang | 03 May 2017, 22:34:54 UTC | Add offset to bse | 03 May 2017, 22:34:54 UTC |
| 4f05060 | yufengliang | 03 May 2017, 22:18:43 UTC | Add bse.py | 03 May 2017, 22:18:43 UTC |
| e60613e | yufengliang | 02 May 2017, 18:29:00 UTC | Implement spec-stick convolution in main | 02 May 2017, 18:29:00 UTC |
| 30f5b27 | yufengliang | 02 May 2017, 17:28:28 UTC | spec_class: * can convolute spec with sticks | 02 May 2017, 17:28:28 UTC |
| 62d8e0f | Yufeng Liang | 01 May 2017, 22:38:42 UTC | tweak defs.py | 01 May 2017, 22:38:42 UTC |
| 033a98a | Yufeng Liang | 01 May 2017, 21:47:45 UTC | flush more printings | 01 May 2017, 21:47:45 UTC |
| a210767 | Yufeng Liang | 01 May 2017, 17:30:14 UTC | more msgs in quick_det | 01 May 2017, 17:30:14 UTC |
| d507854 | Yufeng Liang | 30 April 2017, 19:37:53 UTC | xi format | 30 April 2017, 19:37:53 UTC |
| 9fcfa5a | Yufeng Liang | 28 April 2017, 22:38:08 UTC | Check if sticks are empty | 28 April 2017, 22:38:08 UTC |
| 8002c35 | yufengliang | 28 April 2017, 21:44:45 UTC | Apply nbnd_use to all functions | 28 April 2017, 21:44:45 UTC |
| 4267975 | Yufeng Liang | 28 April 2017, 19:04:08 UTC | tweak order | 28 April 2017, 19:04:08 UTC |
| 71c15e7 | yufengliang | 28 April 2017, 18:35:28 UTC | Add sum rule tests | 28 April 2017, 18:35:28 UTC |
| 2cfb880 | Yufeng Liang | 28 April 2017, 01:57:11 UTC | Fix spec_xas alignment | 28 April 2017, 01:57:11 UTC |
| ec93745 | Yufeng Liang | 28 April 2017, 00:23:32 UTC | spin=2 runs ok with spec_class Two problems: (1) spin up and down energy alignment (2) an overall factor of ~ 0.5 after convolution. Why ? | 28 April 2017, 00:23:32 UTC |
| 108b566 | yufengliang | 27 April 2017, 23:10:19 UTC | Enhance xi checks slightly | 27 April 2017, 23:10:19 UTC |
| 5e73c97 | yufengliang | 27 April 2017, 22:31:23 UTC | Fix bugs with spec_class, spin=1 and gamma (1) ixyz indexing for averaging spec_xas (2) 'additive' and 'append' mode for calculating spec_xas (3) 'additive' is now right-aligned * need further tests for spin=2. * Why sum rule does not seem to be conversed when calculate ik > 0 ? | 27 April 2017, 22:31:23 UTC |
| 3529754 | yufengliang | 27 April 2017, 05:03:48 UTC | Finalize main.py with spec_class Debug tomorrow. | 27 April 2017, 05:03:48 UTC |
| ca8e05a | yufengliang | 27 April 2017, 03:49:38 UTC | test if ener_axis contains E = 0 | 27 April 2017, 03:49:38 UTC |
| 9fb969a | yufengliang | 27 April 2017, 01:23:15 UTC | add dE | 27 April 2017, 01:23:15 UTC |
| dd28033 | yufengliang | 27 April 2017, 01:16:31 UTC | Use spec_class to collect many-body xps/xas Almost done. Stoped at xas convolution. Needs tests. Use * and *= for spectral convolution. | 27 April 2017, 01:16:31 UTC |
| f40a00e | Yufeng Liang | 26 April 2017, 20:25:26 UTC | Define global_offset | 26 April 2017, 20:25:26 UTC |
| a588efc | Yufeng Liang | 26 April 2017, 20:08:45 UTC | a minor syntax fix | 26 April 2017, 20:08:45 UTC |
| 27c6125 | yufengliang | 26 April 2017, 19:52:48 UTC | Add mp_sum for spec_class | 26 April 2017, 19:52:48 UTC |
| 3157e48 | yufengliang | 26 April 2017, 05:42:08 UTC | Differentiate spec_class.lener and nener | 26 April 2017, 05:42:08 UTC |
