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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1061 Commits

Author SHA1 Message Date
Pierre-Francois Loos 849bb698f1 ok for now with search 2023-11-04 16:59:54 +01:00
Pierre-Francois Loos 925dc64bc8 RHF, UHF, and GHF search seem to work 2023-11-04 15:43:01 +01:00
Pierre-Francois Loos 7847710059 GHF search 2023-11-04 15:17:39 +01:00
Pierre-Francois Loos 67abf13740 RHF earch seems to work 2023-11-04 12:02:38 +01:00
Pierre-Francois Loos 3b958f5610 HF solution search 2023-11-03 19:48:12 +01:00
Pierre-Francois Loos 17ce993aa2 RHF search 2023-11-03 15:56:18 +01:00
Pierre-Francois Loos 1c41994006 scaling down the eigenvalues in stability analysis 2023-11-03 14:17:30 +01:00
Pierre-Francois Loos 450730a5af add missing file 2023-11-03 14:10:41 +01:00
Pierre-Francois Loos 7d9e68287c cleanup a bit for SRGGW 2023-11-02 16:57:45 +01:00
Pierre-Francois Loos ffe8065339 fix GM correlation energy in SRG 2023-11-02 16:53:07 +01:00
Pierre-Francois Loos 4c9841c5cd evGGF2 and evGGW 2023-10-27 13:56:53 +02:00
Pierre-Francois Loos a60aa8d8ee GMP3 and GG0F2 2023-10-27 13:35:10 +02:00
Pierre-Francois Loos c7093e0c2c BSE@GHF 2023-10-26 23:28:53 +02:00
Pierre-Francois Loos 7e08e6abbd GMP2 2023-10-26 22:24:22 +02:00
Pierre-Francois Loos 5bf12265b5 S^2 in GHF 2023-10-26 22:07:55 +02:00
Pierre-Francois Loos 9d28c496b9 print GHF 2023-10-26 21:32:34 +02:00
Pierre-Francois Loos 16f7366e36 cleaning GHF code 2023-10-26 19:27:30 +02:00
Pierre-Francois Loos 5b8c0d542c post-GHF methods 2023-10-26 18:00:16 +02:00
Pierre-Francois Loos 7578468081 first draft of GHF code 2023-10-26 14:01:15 +02:00
Pierre-Francois Loos 61261fbcef saving work in GHF 2023-10-26 12:13:03 +02:00
Pierre-Francois Loos 90508131e3 working on GHF 2023-10-26 09:35:48 +02:00
Pierre-Francois Loos e6e46c36a5 GHF under progress 2023-10-25 23:05:08 +02:00
Pierre-Francois Loos 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
Pierre-Francois Loos 4d8b25dfea add QP search in UG0W0 and evUGW 2023-10-25 13:19:21 +02:00
Pierre-Francois Loos 1be31c72f4 fix for real bug in AOtoMO transform for unrestricted case 2023-10-25 10:38:29 +02:00
Pierre-Francois Loos 5d0441e850 fix bug in qsUGW and evUGW 2023-10-25 00:05:17 +02:00
Pierre-Francois Loos 1084fcebea fix bug... maybe 2023-10-24 17:03:41 +02:00
Pierre-Francois Loos 95a3715a3f fix UHF 2023-10-24 14:39:02 +02:00
Pierre-Francois Loos 83e5c9b07c fix bug in UG0W0 2023-10-23 21:36:07 +02:00
Antoine Marie 120377f611 new LR convention in SRG-qsGW 2023-10-04 16:07:29 +02:00
Pierre-Francois Loos be16946f90 eta is internal parameter in plots 2023-10-04 08:41:54 +02:00
Pierre-Francois Loos 28e8b5c2cc remove ROpCCD 2023-10-02 21:54:10 +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 cf3b2cba58 fix QP graph in GW 2023-10-02 21:37:25 +02:00
Pierre-Francois Loos 9252fdd14c typo phBSE dynamic B block 2023-09-14 14:37:37 +02:00
Antoine Marie 2ae4f95500 new format for integrals write in file 2023-09-08 11:02:51 +02:00
Antoine Marie 324298fd84 double float precision integrals 2023-09-08 10:04:04 +02:00
Pierre-Francois Loos 76db32142b more clean up 2023-09-07 22:28:47 +02:00
Pierre-Francois Loos a3bff66372 change update of GF2 denominator 2023-09-07 15:37:19 +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
Antoine Marie 69f9eaac94 Merge branch 'master' of github.com:pfloos/QuAcK 2023-09-06 13:34:12 +02:00
Antoine Marie c19aff3a32 change multiplicty option to 2S+1 2023-09-06 13:33:41 +02:00
Pierre-Francois Loos 4eaf01c81a fix typo in ROHF print 2023-09-06 13:23:25 +02:00
Pierre-Francois Loos a18dfa5545 OK with ROHF 2023-09-06 13:19:49 +02:00
Pierre-Francois Loos 66913f9a37 OK with ROHF 2023-09-06 13:16:44 +02:00
Pierre-Francois Loos 4e057b71f5 print ROHF 2023-09-06 12:22:53 +02:00
Antoine Marie 8ffa4ff1a8 fix python script for open shell 2023-09-06 11:40:26 +02:00
Pierre-Francois Loos 07208d9b68 remove pCCDso 2023-09-06 11:19:01 +02:00