| b54d6b8 | Janus Juul Eriksen | 07 November 2017, 10:28:06 UTC | symmetry also for open-shell | 07 November 2017, 10:28:06 UTC |
| 6ff8982 | Janus Juul Eriksen | 06 November 2017, 20:14:54 UTC | bg_res polish | 06 November 2017, 20:14:54 UTC |
| 5b91c67 | Janus Juul Eriksen | 06 November 2017, 13:15:48 UTC | re-impl. casci symmetry | 06 November 2017, 13:15:48 UTC |
| 772f221 | Janus Juul Eriksen | 06 November 2017, 12:10:55 UTC | symmetry-adapted NOs | 06 November 2017, 12:10:55 UTC |
| 2bddcaf | Janus Juul Eriksen | 05 November 2017, 18:53:44 UTC | open-shell fix | 05 November 2017, 18:53:44 UTC |
| ef144d3 | Janus Juul Eriksen | 04 November 2017, 22:30:55 UTC | tight_layout | 04 November 2017, 22:30:55 UTC |
| f0fa7b3 | Janus Juul Eriksen | 03 November 2017, 11:39:14 UTC | revert to old screening protocol + tighten conv_tol | 03 November 2017, 11:39:14 UTC |
| 1211872 | Janus Juul Eriksen | 02 November 2017, 08:56:37 UTC | for 2-e exact base model, start at k=2 | 02 November 2017, 08:56:37 UTC |
| 219442e | Janus Juul Eriksen | 30 October 2017, 14:53:11 UTC | cisd fix | 30 October 2017, 14:53:11 UTC |
| e73b95a | Janus Juul Eriksen | 30 October 2017, 14:12:10 UTC | more info in dist_energy function | 30 October 2017, 14:12:10 UTC |
| 83b62da | Janus Juul Eriksen | 30 October 2017, 11:26:35 UTC | impl. dist_energy plot | 30 October 2017, 11:26:35 UTC |
| bba624c | Janus Juul Eriksen | 25 October 2017, 08:23:07 UTC | force incore_anyway | 25 October 2017, 08:23:07 UTC |
| 4a021fc | Janus Juul Eriksen | 25 October 2017, 07:23:54 UTC | reuse eris between ccsd and (t) | 25 October 2017, 07:23:54 UTC |
| 64c4c82 | Janus Juul Eriksen | 24 October 2017, 18:11:07 UTC | adjust a few diis settings. | 24 October 2017, 18:11:07 UTC |
| ccaca05 | Janus Juul Eriksen | 24 October 2017, 17:47:41 UTC | do not 'del hf.mo_energy' for open-shell | 24 October 2017, 17:47:41 UTC |
| 93676e7 | Janus Juul Eriksen | 24 October 2017, 14:04:58 UTC | verbose print | 24 October 2017, 14:04:58 UTC |
| 50e4808 | Janus Juul Eriksen | 24 October 2017, 12:44:05 UTC | verbose print | 24 October 2017, 12:44:05 UTC |
| 521b570 | Janus Juul Eriksen | 24 October 2017, 10:59:04 UTC | do not perform sub-hf | 24 October 2017, 10:59:04 UTC |
| 2fd5e8e | Janus Juul Eriksen | 23 October 2017, 11:11:05 UTC | frozen-core fix | 23 October 2017, 11:11:05 UTC |
| d490df6 | Janus Juul Eriksen | 20 October 2017, 20:57:24 UTC | fix for non-mpi | 20 October 2017, 20:57:24 UTC |
| d3b7b6b | Janus Juul Eriksen | 20 October 2017, 09:22:08 UTC | bugfix for e_core | 20 October 2017, 09:22:08 UTC |
| 5d1a771 | Janus Juul Eriksen | 20 October 2017, 08:53:31 UTC | remove comment | 20 October 2017, 08:53:31 UTC |
| 94023c8 | Janus Juul Eriksen | 20 October 2017, 08:31:42 UTC | switch to ao2mo.incore.full | 20 October 2017, 08:31:42 UTC |
| 73ba79d | Janus Juul Eriksen | 20 October 2017, 07:57:10 UTC | tmp commit on dual_exp work | 20 October 2017, 07:57:10 UTC |
| 4d859e2 | Janus Juul Eriksen | 20 October 2017, 07:56:46 UTC | more work on h1e_cas | 20 October 2017, 07:56:46 UTC |
| 4da18b0 | Janus Juul Eriksen | 20 October 2017, 07:47:11 UTC | use _mol.occ/virt in bg_pyscf | 20 October 2017, 07:47:11 UTC |
| 5f982c5 | Janus Juul Eriksen | 18 October 2017, 12:50:40 UTC | slaves now call prepare function | 18 October 2017, 12:50:40 UTC |
| a31cd26 | Janus Juul Eriksen | 18 October 2017, 11:19:15 UTC | remove isend/irecv | 18 October 2017, 11:19:15 UTC |
| 2e7ab7d | Janus Juul Eriksen | 18 October 2017, 11:08:14 UTC | change the names of some of the keywords | 18 October 2017, 11:08:14 UTC |
| 8412c25 | Janus Juul Eriksen | 18 October 2017, 07:40:37 UTC | fix rst bugs | 18 October 2017, 07:40:37 UTC |
| baec1cb | Janus Juul Eriksen | 16 October 2017, 13:40:44 UTC | mpi fix. | 16 October 2017, 13:40:44 UTC |
| b767195 | Janus Juul Eriksen | 16 October 2017, 13:23:05 UTC | introduced occ and virt lists | 16 October 2017, 13:23:05 UTC |
| e73592b | Janus Juul Eriksen | 16 October 2017, 12:56:06 UTC | bugfix | 16 October 2017, 12:56:06 UTC |
| b794a59 | Janus Juul Eriksen | 16 October 2017, 09:48:41 UTC | minor polish | 16 October 2017, 09:48:41 UTC |
| 4f2f7c0 | Janus Juul Eriksen | 13 October 2017, 22:01:14 UTC | fix to verbose keyword | 13 October 2017, 22:01:14 UTC |
| c3f5a9b | Janus Juul Eriksen | 13 October 2017, 21:55:13 UTC | clean up a bit... | 13 October 2017, 21:55:13 UTC |
| fa5939a | Janus Juul Eriksen | 13 October 2017, 18:26:00 UTC | casci references for open-shell virt expansions. | 13 October 2017, 18:26:00 UTC |
| 10518d2 | Janus Juul Eriksen | 13 October 2017, 14:23:59 UTC | bugfix for non-fci target models | 13 October 2017, 14:23:59 UTC |
| ab3ea17 | Janus Juul Eriksen | 13 October 2017, 13:25:26 UTC | insert sanity check | 13 October 2017, 13:25:26 UTC |
| 0bf23c8 | Janus Juul Eriksen | 13 October 2017, 13:23:37 UTC | base models are working with CAN orbitals | 13 October 2017, 13:23:37 UTC |
| 6c9238c | Janus Juul Eriksen | 13 October 2017, 11:16:50 UTC | open-shell virt exps with ccsd base seem to work.. | 13 October 2017, 11:16:50 UTC |
| 115538c | Janus Juul Eriksen | 13 October 2017, 10:41:59 UTC | open-shell works, but still not with base models | 13 October 2017, 10:41:59 UTC |
| 5b0b5ac | Janus Juul Eriksen | 13 October 2017, 07:57:37 UTC | more work | 13 October 2017, 07:57:37 UTC |
| 9a7271a | Janus Juul Eriksen | 13 October 2017, 07:49:26 UTC | preparing for open-shell | 13 October 2017, 07:49:26 UTC |
| dfd67d8 | Janus Juul Eriksen | 12 October 2017, 17:57:28 UTC | more work... | 12 October 2017, 17:57:28 UTC |
| c106a19 | Janus Juul Eriksen | 12 October 2017, 13:03:50 UTC | minor fix to abs_energy_plot | 12 October 2017, 13:03:50 UTC |
| 253f0d7 | Janus Juul Eriksen | 12 October 2017, 12:56:45 UTC | first test work with and without base model | 12 October 2017, 12:56:45 UTC |
| fd105ea | Janus Juul Eriksen | 12 October 2017, 09:21:44 UTC | mpi fix | 12 October 2017, 09:21:44 UTC |
| b13408a | Janus Juul Eriksen | 12 October 2017, 09:14:58 UTC | remove screen_count | 12 October 2017, 09:14:58 UTC |
| 10b1a8a | Janus Juul Eriksen | 12 October 2017, 09:06:36 UTC | save more work on casci reference model... | 12 October 2017, 09:06:36 UTC |
| 6b3277b | Janus Juul Eriksen | 11 October 2017, 18:11:26 UTC | save work on casci reference model | 11 October 2017, 18:11:26 UTC |
| 2557369 | Janus Juul Eriksen | 11 October 2017, 09:19:10 UTC | start work on act_orbs | 11 October 2017, 09:19:10 UTC |
| 1e491e9 | Janus Juul Eriksen | 11 October 2017, 08:31:15 UTC | remove factor comment | 11 October 2017, 08:31:15 UTC |
| 54fd5e0 | Janus Juul Eriksen | 11 October 2017, 08:21:59 UTC | remove dft stuff - didn't work... | 11 October 2017, 08:21:59 UTC |
| d88e2fa | Janus Juul Eriksen | 10 October 2017, 14:42:17 UTC | update with casci | 10 October 2017, 14:42:17 UTC |
| 9a82148 | Janus Juul Eriksen | 10 October 2017, 11:22:43 UTC | CASSCF for exp_ref | 10 October 2017, 11:22:43 UTC |
| 0e635dd | Janus Juul Eriksen | 10 October 2017, 11:12:28 UTC | CASSCF for exp_ref | 10 October 2017, 11:12:28 UTC |
| 9824605 | Janus Juul Eriksen | 10 October 2017, 11:10:34 UTC | exp_ref for CASSCF | 10 October 2017, 11:10:34 UTC |
| b5a3cc2 | Janus Juul Eriksen | 06 October 2017, 14:40:52 UTC | only work with symmetry for hf and ref calcs. | 06 October 2017, 14:40:52 UTC |
| 7cd7552 | Janus Juul Eriksen | 06 October 2017, 14:07:52 UTC | more changes... | 06 October 2017, 14:07:52 UTC |
| 8189144 | Janus Juul Eriksen | 06 October 2017, 12:39:26 UTC | small change to bg_res | 06 October 2017, 12:39:26 UTC |
| 6ba3e8c | Janus Juul Eriksen | 06 October 2017, 09:03:23 UTC | more work | 06 October 2017, 09:03:23 UTC |
| 4bdf2ac | Janus Juul Eriksen | 06 October 2017, 08:57:34 UTC | work in terms of hf_mo_coeff | 06 October 2017, 08:57:34 UTC |
| ee64c6e | Janus Juul Eriksen | 05 October 2017, 14:41:02 UTC | allow for casscf/avas as reference | 05 October 2017, 14:41:02 UTC |
| 2a84010 | Janus Juul Eriksen | 05 October 2017, 09:20:36 UTC | add comment | 05 October 2017, 09:20:36 UTC |
| 6f60def | Janus Juul Eriksen | 05 October 2017, 09:15:02 UTC | forgot to remove sanity check | 05 October 2017, 09:15:02 UTC |
| 1e9b1b0 | Janus Juul Eriksen | 05 October 2017, 09:14:33 UTC | allow for non-canonical references with ccsd(T) base | 05 October 2017, 09:14:33 UTC |
| a9fa915 | Janus Juul Eriksen | 04 October 2017, 14:44:43 UTC | prevent non-HF reference in combination with FC | 04 October 2017, 14:44:43 UTC |
| 550af96 | Janus Juul Eriksen | 04 October 2017, 14:40:08 UTC | yet another minor bg_res update | 04 October 2017, 14:40:08 UTC |
| a4614ad | Janus Juul Eriksen | 04 October 2017, 14:34:35 UTC | minor change to bg_res + remove 'ER' localization scheme | 04 October 2017, 14:34:35 UTC |
| 81663dc | Janus Juul Eriksen | 04 October 2017, 11:59:12 UTC | bugfix for cisd and remove mp2 | 04 October 2017, 11:59:12 UTC |
| d84523a | Janus Juul Eriksen | 04 October 2017, 11:31:01 UTC | enable ccsd(t) as base model + exp_ref is now a dict | 04 October 2017, 11:31:01 UTC |
| 4b4d713 | Janus Juul Eriksen | 04 October 2017, 07:38:34 UTC | bugfix for REF base model | 04 October 2017, 07:38:34 UTC |
| a550fe3 | Janus Juul Eriksen | 03 October 2017, 17:52:57 UTC | fixed a few things. FC virt. exp. is still WIP. | 03 October 2017, 17:52:57 UTC |
| 54c2a2f | Janus Juul Eriksen | 03 October 2017, 12:23:37 UTC | use of reference models seems to work for all-elec calcs | 03 October 2017, 12:23:37 UTC |
| 9c6e74c | Janus Juul Eriksen | 27 September 2017, 09:39:16 UTC | experiment with isends | 27 September 2017, 09:39:16 UTC |
| b33f200 | Janus Juul Eriksen | 26 September 2017, 11:18:50 UTC | fix small bug in bg_res | 26 September 2017, 11:18:50 UTC |
| 82cf294 | Janus Juul Eriksen | 26 September 2017, 10:53:35 UTC | bugfix | 26 September 2017, 10:53:35 UTC |
| 36e2beb | Janus Juul Eriksen | 26 September 2017, 09:02:55 UTC | again, keep all two- and three-body terms | 26 September 2017, 09:02:55 UTC |
| 201f70b | Janus Juul Eriksen | 25 September 2017, 12:04:11 UTC | remove old screening protocol | 25 September 2017, 12:04:11 UTC |
| a2d701a | Janus Juul Eriksen | 25 September 2017, 09:35:35 UTC | bugfix for exp_relax | 25 September 2017, 09:35:35 UTC |
| ef92cac | Janus Juul Eriksen | 25 September 2017, 09:34:14 UTC | exp_thres_init --> exp_thres | 25 September 2017, 09:34:14 UTC |
| a8c45b3 | Janus Juul Eriksen | 25 September 2017, 09:32:36 UTC | impl. IBO-1 and IBO-2 | 25 September 2017, 09:32:36 UTC |
| 826c127 | Janus Juul Eriksen | 17 September 2017, 17:43:13 UTC | default value of exp_relax = 0.0 | 17 September 2017, 17:43:13 UTC |
| 04e838d | Janus Juul Eriksen | 17 September 2017, 11:55:45 UTC | test alternative scheme for protocol # 2 | 17 September 2017, 11:55:45 UTC |
| f1c7021 | Janus Juul Eriksen | 16 September 2017, 11:59:05 UTC | thres != 100.0 % only for orders k >= 3 | 16 September 2017, 11:59:05 UTC |
| 2e14542 | Janus Juul Eriksen | 16 September 2017, 11:43:59 UTC | attempt to detail backend errors | 16 September 2017, 11:43:59 UTC |
| 4049132 | Janus Juul Eriksen | 15 September 2017, 21:54:15 UTC | enable relaxation for protocol # 2 | 15 September 2017, 21:54:15 UTC |
| 11e663f | Janus Juul Eriksen | 15 September 2017, 14:02:28 UTC | impl. screening protocol # 2 | 15 September 2017, 14:02:28 UTC |
| 16338b8 | Janus Juul Eriksen | 15 September 2017, 10:59:46 UTC | defined screening protocol # 1 | 15 September 2017, 10:59:46 UTC |
| 3a1fac9 | Janus Juul Eriksen | 15 September 2017, 08:37:52 UTC | default energy_thres = 0.0 | 15 September 2017, 08:37:52 UTC |
| db7aef1 | Janus Juul Eriksen | 13 September 2017, 12:31:40 UTC | re-introduce CAS-CI backend check | 13 September 2017, 12:31:40 UTC |
| 46cc2fa | Janus Juul Eriksen | 13 September 2017, 12:24:17 UTC | impl. spin check for CAS-CI and CAS-CISD | 13 September 2017, 12:24:17 UTC |
| 111071f | Janus Juul Eriksen | 13 September 2017, 11:42:12 UTC | polish... | 13 September 2017, 11:42:12 UTC |
| 00f50db | Janus Juul Eriksen | 13 September 2017, 10:40:49 UTC | restart now works (again)... | 13 September 2017, 10:40:49 UTC |
| 0d31d7d | Janus Juul Eriksen | 13 September 2017, 09:34:37 UTC | bugfix for rst | 13 September 2017, 09:34:37 UTC |
| d817e11 | Janus Juul Eriksen | 13 September 2017, 09:24:51 UTC | more work on dual_exp | 13 September 2017, 09:24:51 UTC |
| 8d1f5c8 | Janus Juul Eriksen | 12 September 2017, 14:05:06 UTC | saving work on trans_mat | 12 September 2017, 14:05:06 UTC |
| cb6e9f2 | Janus Juul Eriksen | 11 September 2017, 08:10:40 UTC | force e_inc[0] to be zero for exact 2-el base models | 11 September 2017, 08:10:40 UTC |
| c1ac750 | Janus Juul Eriksen | 08 September 2017, 14:18:42 UTC | time fix for restart. | 08 September 2017, 14:18:42 UTC |
