LCPQ
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quack
mirror of https://github.com/pfloos/quack
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1,061 Commits 5 Branches 1 Tag 18 MiB
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133 Commits

Author SHA1 Message Date
Antoine Marie ec9426005a zeroth order in ufGT 2023-12-15 13:50:05 +01:00
Antoine Marie f8f857ed38 trying to fix merge conflict 2023-12-14 21:44:17 +01:00
Pierre-Francois Loos 1c7a98ba0e fix bug in PyDuck 2023-12-14 11:16:44 +01:00
Pierre-Francois Loos 6e8f1bb81c linking ufG0T0pp properly 2023-12-03 22:12:41 +01:00
Pierre-Francois Loos 04c70f18d8 minimal changes in many files 2023-12-03 18:47:30 +01:00
Pierre-Francois Loos 9076855abe OK with ufG0T0pp 2023-11-30 21:21:05 +01:00
Pierre-Francois Loos 66fa14687d moving screening calculation in ufG routines 2023-11-30 09:21:21 +01:00
Pierre-Francois Loos 43d3198381 trying to spin adapt ufG0T0 2023-11-29 22:57:50 +01:00
Pierre-Francois Loos 55e23a004d OK with ufG0T0pp 2023-11-29 17:21:36 +01:00
Pierre-Francois Loos d8950051e8 working on ufG0T0pp 2023-11-29 17:16:33 +01:00
Pierre-Francois Loos 83c1e8de49 fix bug in sort_ppRPA 2023-11-29 16:23:49 +01:00
Pierre-Francois Loos 19fd073ab9 fix bug in sort_ppRPA 2023-11-29 16:20:53 +01:00
Pierre-Francois Loos 8469a6b91c ufG0T0pp 2023-11-28 19:15:39 +01:00
Pierre-Francois Loos 0d32c305bf timing in ufGW 2023-11-27 10:17:14 +01:00
Pierre-Francois Loos a37cfb496e clean up AOtoMO transform 2023-11-22 17:02:46 +01:00
Pierre-Francois Loos fc0d471481 cleaning up AOtoMO transformation for RHF and UHF 2023-11-22 16:20:14 +01:00
Pierre-Francois Loos ebd00ae525 clean up print excitation energy 2023-11-22 10:07:23 +01:00
Pierre-Francois Loos 09a33729fe rename printing routines 2023-11-20 17:42:50 +01:00
Pierre-Francois Loos ff8557b684 modify print in test 2023-11-14 14:31:27 +01:00
Pierre-Francois Loos 594805d429 test in GT 2023-11-13 18:36:09 +01:00
Pierre-Francois Loos 821265a7aa rename AOtoMO and MOtoAO 2023-11-10 17:22:51 +01:00
Pierre-Francois Loos 94cc75309e AO <-> MO modifs 2023-11-08 22:58:55 +01:00
Pierre-Francois Loos 90508131e3 working on GHF 2023-10-26 09:35:48 +02:00
Pierre-Francois Loos 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
Pierre-Francois Loos 1084fcebea fix bug... maybe 2023-10-24 17:03:41 +02:00
Pierre-Francois Loos 83e5c9b07c fix bug in UG0W0 2023-10-23 21:36:07 +02:00
Pierre-Francois Loos be16946f90 eta is internal parameter in plots 2023-10-04 08:41:54 +02:00
Pierre-Francois Loos 665f494dd5 fix QP graph everywhere 2023-10-02 21:45:02 +02:00
Pierre-Francois Loos 354afba786 fix QP graph everywhere 2023-10-02 21:41:37 +02:00
Pierre-Francois Loos 76db32142b more clean up 2023-09-07 22:28:47 +02:00
Pierre-Francois Loos 40c36b1af3 fix print in QP search 2023-09-07 14:15:31 +02:00
Pierre-Francois Loos c8c95ff439 modify lin vs qp solutions 2023-09-07 14:01:58 +02:00
Pierre-Francois Loos 99cbd0e95d ROHF not yet debugged 2023-09-05 17:23:40 +02:00
Pierre-Francois Loos c046bc277c more clean up in QP root search 2023-08-24 12:14:07 +02:00
Pierre-Francois Loos 7b30127e21 fix plot mistake 2023-08-24 11:57:19 +02:00
Pierre-Francois Loos e19e870805 fix root search in GTpp and plot routine 2023-08-24 11:46:45 +02:00
Pierre-Francois Loos 9f7a9f5c21 fix plot mistake 2023-08-24 11:18:12 +02:00
Pierre-Francois Loos 7efca56054 plotting routines 2023-08-24 00:02:23 +02:00
Pierre-Francois Loos b96f11ad2d fix bug in sc eh T-matrix modules 2023-08-23 16:04:00 +02:00
Pierre-Francois Loos f631f1711b modify print in GTeh 2023-08-22 22:30:11 +02:00
Antoine Marie ddb24ecf99 fixing openmp bugs and some warning 2023-08-21 10:54:33 +02:00
Pierre-Francois Loos 9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
Pierre-Francois Loos f3f97a1daf kappa in reg 2023-08-01 17:18:10 +02:00
Pierre-Francois Loos f3f2135074 GT regularization 2023-08-01 17:15:44 +02:00
Pierre-Francois Loos 9b48d07f26 GTeh regularization 2023-08-01 17:00:03 +02:00
Pierre-Francois Loos 0dfa3b0071 clean up in RPA 2023-07-31 16:01:12 +02:00
Pierre-Francois Loos 29f3312cfc remove useless routines 2023-07-31 14:47:09 +02:00
Pierre-Francois Loos 5620965a87 merge self-energy and Z in UGTpp 2023-07-31 09:23:43 +02:00
Pierre-Francois Loos 2d61eaa29f clean up UGW 2023-07-30 22:01:44 +02:00
Pierre-Francois Loos 6c4c526995 cleanup QuAcK main module 2023-07-29 09:24:55 +02:00