| 43029c8 | Janus Juul Eriksen | 17 January 2017, 08:17:29 UTC | changed 'core' to 'ncore' internally in the code. | 17 January 2017, 08:17:29 UTC |
| 4d6e216 | Janus Juul Eriksen | 16 January 2017, 19:54:27 UTC | bugfix for trad. fc scheme with ncore > 1 | 16 January 2017, 19:54:27 UTC |
| c3ae5fa | Janus Juul Eriksen | 16 January 2017, 14:05:18 UTC | output polish (non-ASCII symbol) | 16 January 2017, 14:05:18 UTC |
| ebf1d42 | Janus Juul Eriksen | 16 January 2017, 14:04:58 UTC | make drop string shorter by using intervals | 16 January 2017, 14:04:58 UTC |
| cf1dae5 | Janus Juul Eriksen | 16 January 2017, 12:44:29 UTC | reimplemented orb. tuple generation. | 16 January 2017, 12:44:29 UTC |
| 7026157 | Janus Juul Eriksen | 13 January 2017, 11:48:17 UTC | fixed screening bugs for COMB-VO | 13 January 2017, 11:48:17 UTC |
| de4864e | Janus Juul Eriksen | 12 January 2017, 19:37:26 UTC | impl. new SCREEN fc scheme - works for OCC exp. with 1 frozen orb. | 12 January 2017, 19:37:26 UTC |
| 82d0678 | Janus Juul Eriksen | 12 January 2017, 11:23:29 UTC | impl. COMB-VO scheme. | 12 January 2017, 11:23:29 UTC |
| aaa3cb9 | Janus Juul Eriksen | 12 January 2017, 08:24:39 UTC | impl. COMB-OV scheme with screening + prettify output. | 12 January 2017, 08:24:39 UTC |
| 000d936 | Janus Juul Eriksen | 10 January 2017, 12:31:02 UTC | ready to (re-)implement COMB scheme (occ-virt) | 10 January 2017, 12:31:02 UTC |
| 91c7ba6 | Janus Juul Eriksen | 10 January 2017, 12:00:48 UTC | even more cleaning-up - preparing for COMB schemes. | 10 January 2017, 12:00:48 UTC |
| 2b8c82d | Janus Juul Eriksen | 10 January 2017, 09:57:19 UTC | further clean-up + introduced new inc_corr_mono_exp rout. | 10 January 2017, 09:57:19 UTC |
| 500a540 | Janus Juul Eriksen | 10 January 2017, 09:43:32 UTC | started cleaning up inc_corr_main | 10 January 2017, 09:43:32 UTC |
| d72f88f | Janus Juul Eriksen | 09 January 2017, 15:37:53 UTC | specified expansion scheme at beginning of calc. | 09 January 2017, 15:37:53 UTC |
| c97d0d3 | Janus Juul Eriksen | 09 January 2017, 14:56:30 UTC | minor change to summary print-out | 09 January 2017, 14:56:30 UTC |
| 625eb3a | Janus Juul Eriksen | 09 January 2017, 14:34:52 UTC | new reduction scheme in place for OCC and VIRT. | 09 January 2017, 14:34:52 UTC |
| 2774fdf | Janus Juul Eriksen | 06 January 2017, 12:39:22 UTC | new reduction scheme in place with decision based on k=current. | 06 January 2017, 12:39:22 UTC |
| 3892699 | Janus Juul Eriksen | 03 January 2017, 11:48:17 UTC | rename: n_contrib -> n_tuples | 03 January 2017, 11:48:17 UTC |
| 1269090 | Janus Juul Eriksen | 03 January 2017, 11:40:59 UTC | rename: e_contrib -> tuple | 03 January 2017, 11:40:59 UTC |
| 073c4f4 | Janus Juul Eriksen | 03 January 2017, 11:32:03 UTC | changed handling of domain lists (now: no empty lists) | 03 January 2017, 11:32:03 UTC |
| 7f9fb67 | Janus Juul Eriksen | 03 January 2017, 09:15:22 UTC | remove unused e_contrib_comb_plot routine | 03 January 2017, 09:15:22 UTC |
| 1a1d4e5 | Janus Juul Eriksen | 03 January 2017, 09:08:07 UTC | commit before branching off MASTER | 03 January 2017, 09:08:07 UTC |
| f1c1644 | Janus Juul Eriksen | 04 November 2016, 13:06:18 UTC | add examples folder. | 04 November 2016, 13:06:18 UTC |
| d5bfa58 | Janus Juul Eriksen | 04 November 2016, 12:52:49 UTC | modify handling of lists... | 04 November 2016, 12:52:49 UTC |
| a9674da | Janus Juul Eriksen | 04 November 2016, 10:23:27 UTC | implemented heatmap for COMB order=FINAL | 04 November 2016, 10:23:27 UTC |
| eb5327e | Janus Juul Eriksen | 02 November 2016, 14:04:46 UTC | bugfix for screening... | 02 November 2016, 14:04:46 UTC |
| c25dba8 | Janus Juul Eriksen | 02 November 2016, 14:01:10 UTC | shift to seaborn plotting. | 02 November 2016, 14:01:10 UTC |
| 4085395 | Janus Juul Eriksen | 02 November 2016, 10:32:27 UTC | tmp commit on new orb_contrib stuff. | 02 November 2016, 10:32:27 UTC |
| 85d199f | Janus Juul Eriksen | 02 November 2016, 09:15:58 UTC | a bit of cleaning up in dependencies. | 02 November 2016, 09:15:58 UTC |
| a44d93f | Janus Juul Eriksen | 02 November 2016, 09:07:10 UTC | split everything into separate modules - need a bit of cleaning up. | 02 November 2016, 09:07:10 UTC |
| 6b8e50a | Janus Juul Eriksen | 02 November 2016, 09:06:31 UTC | changed name of molecule inputs. | 02 November 2016, 09:06:31 UTC |
| f1ea99a | Janus Juul Eriksen | 31 October 2016, 10:33:27 UTC | fix error handling. | 31 October 2016, 10:33:27 UTC |
| 4881e1b | Janus Juul Eriksen | 31 October 2016, 10:05:40 UTC | small polish of output. | 31 October 2016, 10:05:40 UTC |
| 8c530d3 | Janus Juul Eriksen | 31 October 2016, 09:37:26 UTC | screening also works for COMB scheme. | 31 October 2016, 09:37:26 UTC |
| 44bac1a | Janus Juul Eriksen | 26 October 2016, 13:14:40 UTC | change names from 'list_excl' to 'occ_domain'/'virt_domain' | 26 October 2016, 13:14:40 UTC |
| aee15b1 | Janus Juul Eriksen | 26 October 2016, 09:19:21 UTC | change screening to be based on domains. | 26 October 2016, 09:19:21 UTC |
| 692dcda | Janus Juul Eriksen | 25 October 2016, 10:56:45 UTC | simplified screening. | 25 October 2016, 10:56:45 UTC |
| e224bfd | Janus Juul Eriksen | 25 October 2016, 10:34:25 UTC | polish. | 25 October 2016, 10:34:25 UTC |
| 7153551 | Janus Juul Eriksen | 22 October 2016, 18:48:19 UTC | restore plotting... | 22 October 2016, 18:48:19 UTC |
| ae1fc3e | Janus Juul Eriksen | 22 October 2016, 17:42:08 UTC | polish + a few more sanity checks. | 22 October 2016, 17:42:08 UTC |
| ba918cb | Janus Juul Eriksen | 21 October 2016, 14:44:08 UTC | add a few molecular inputs | 21 October 2016, 14:44:08 UTC |
| 79f15a2 | Janus Juul Eriksen | 21 October 2016, 14:43:44 UTC | impl. text-based input | 21 October 2016, 14:43:44 UTC |
| 8bb64f6 | Janus Juul Eriksen | 19 October 2016, 14:35:43 UTC | minor fix to sumary print for fixed order calcs | 19 October 2016, 14:35:43 UTC |
| c2b2c70 | Janus Juul Eriksen | 19 October 2016, 14:32:22 UTC | introduce new 'molecule' dictionary. | 19 October 2016, 14:32:22 UTC |
| d1bedd7 | Janus Juul Eriksen | 19 October 2016, 07:59:30 UTC | impl. redirection of results to output.out and output.pdf | 19 October 2016, 07:59:30 UTC |
| 4e5a7d2 | Janus Juul Eriksen | 18 October 2016, 14:04:50 UTC | fix to frozen-core in --exp=VIRT calcs | 18 October 2016, 14:04:50 UTC |
| 7580fe0 | Janus Juul Eriksen | 18 October 2016, 12:40:52 UTC | occupied screening with new energy routine works :) | 18 October 2016, 12:40:52 UTC |
| 74db418 | Janus Juul Eriksen | 13 October 2016, 13:42:34 UTC | too many changes for one commit, sigh. everything is correct, except screened energies. | 13 October 2016, 13:42:34 UTC |
| cc63039 | Janus Juul Eriksen | 13 October 2016, 07:35:53 UTC | tmp commit before implementing framework for occupied screening. | 13 October 2016, 07:35:53 UTC |
| 682c515 | Janus Juul Eriksen | 11 October 2016, 14:06:54 UTC | small fix to timings in micro iterations... | 11 October 2016, 14:06:54 UTC |
| 88056d4 | Janus Juul Eriksen | 11 October 2016, 13:55:01 UTC | implemented new exp scheme 'comb'. | 11 October 2016, 13:55:01 UTC |
| 9ed76d6 | Janus Juul Eriksen | 10 October 2016, 09:08:45 UTC | changed drop_string and n_tuples to lists of lists. | 10 October 2016, 09:08:45 UTC |
| 834e2ee | Janus Juul Eriksen | 10 October 2016, 08:04:08 UTC | reduced mem usage. | 10 October 2016, 08:04:08 UTC |
| fd6f101 | Janus Juul Eriksen | 27 September 2016, 11:38:14 UTC | implemented automatic detection of nocc and nvirt | 27 September 2016, 11:38:14 UTC |
| ebd9718 | Janus Juul Eriksen | 27 September 2016, 11:37:57 UTC | modified naming and heading slightly | 27 September 2016, 11:37:57 UTC |
| 35ae8bc | Janus Juul Eriksen | 19 September 2016, 14:22:21 UTC | impl. sanity check for --order argument (must be .le. nocc-core) | 19 September 2016, 14:22:21 UTC |
| 15e5e0e | Janus Juul Eriksen | 19 September 2016, 14:14:10 UTC | implemented 'local' argument. | 19 September 2016, 14:14:10 UTC |
| baf4270 | Janus Juul Eriksen | 18 September 2016, 17:37:45 UTC | add CAS_MITMAX=200 to FCI input. | 18 September 2016, 17:37:45 UTC |
| 6feea82 | Janus Juul Eriksen | 14 September 2016, 13:24:09 UTC | use chemical naming convention, NOT trivial names. | 14 September 2016, 13:24:09 UTC |
| 8f74878 | Janus Juul Eriksen | 14 September 2016, 13:21:55 UTC | implemented new 'bond' argument for PES generation. | 14 September 2016, 13:21:55 UTC |
| eb29d28 | Janus Juul Eriksen | 14 September 2016, 12:30:26 UTC | improved error handling. | 14 September 2016, 12:30:26 UTC |
| d6b19ee | Janus Juul Eriksen | 13 September 2016, 11:01:15 UTC | changed loop order to help load balance. | 13 September 2016, 11:01:15 UTC |
| 6952582 | Janus Juul Eriksen | 13 September 2016, 09:20:48 UTC | split into thres and order routines. | 13 September 2016, 09:20:48 UTC |
| 3b0d202 | Janus Juul Eriksen | 13 September 2016, 09:08:16 UTC | implemented fixed order calcs. | 13 September 2016, 09:08:16 UTC |
| 5d0d3ed | Janus Juul Eriksen | 13 September 2016, 08:31:00 UTC | add .gitignore (with *pyc in it) | 13 September 2016, 08:31:00 UTC |
| 1666517 | Janus Juul Eriksen | 13 September 2016, 08:30:10 UTC | stand-alone plotting. | 13 September 2016, 08:30:10 UTC |
| 3036f6c | Janus Juul Eriksen | 13 September 2016, 07:19:50 UTC | implement new input parsing... | 13 September 2016, 07:19:50 UTC |
| c2b5732 | Janus J. Eriksen (DIRAC) | 12 September 2016, 14:39:54 UTC | remove checkmark. | 12 September 2016, 14:39:54 UTC |
| 86b5708 | Janus Juul Eriksen | 12 September 2016, 14:02:16 UTC | update with checkmark and polish | 12 September 2016, 14:02:16 UTC |
| c8ba1e1 | Janus Juul Eriksen | 12 September 2016, 10:15:44 UTC | Add inc-corr code. | 12 September 2016, 10:15:44 UTC |
