Commit Graph

Select branches

Hide Pull Requests

add-license-1

master

old

refact

trexio

#1

#10

#11

#2

#4

#5

#6

#7

#8

#9

0.9

Mono Color

• 78cb8f30b4 new molecules pfloos 2023-11-11 23:03:11 +0100
• 436231df11 introduce test in MP and RPA pfloos 2023-11-11 23:00:00 +0100
• ef528e6a3c rename RMP routines and fix bug pfloos 2023-11-11 21:43:35 +0100
• 69b76e4a77 script test pfloos 2023-11-11 21:35:55 +0100
• 38998f07fb working on test pfloos 2023-11-11 16:16:57 +0100
• e67faaf935 dump values pfloos 2023-11-11 12:03:09 +0100
• e212bd8666 dump test routine pfloos 2023-11-11 12:02:30 +0100
• c97b609a91 keywords test pfloos 2023-11-11 10:21:49 +0100
• a528f819b1 introducing test in HF routines pfloos 2023-11-11 10:21:00 +0100
• ea378bf883 test pfloos 2023-11-10 18:47:51 +0100
• b972344565 introducing test pfloos 2023-11-10 18:40:20 +0100
• 821265a7aa rename AOtoMO and MOtoAO pfloos 2023-11-10 17:22:51 +0100
• 717138f363 starting cleaning up the unrestricted branch Pierre-Francois Loos 2023-11-10 14:37:49 +0100
• ddb2ccfb54 fix ROHF pfloos 2023-11-09 23:23:00 +0100
• de2ace91fc bit of cleanup in qsUGW but still bug pfloos 2023-11-09 22:24:57 +0100
• 77a54456e9 fix dipole bug in qsGW pfloos 2023-11-09 17:38:30 +0100
• 193b99a856 more cleanup prints pfloos 2023-11-09 17:22:01 +0100
• 2328204e92 cleanup prints pfloos 2023-11-09 17:04:15 +0100
• 068d88aa06 modifs print qsGW pfloos 2023-11-09 09:37:21 +0100
• 60b214a560 rename GW routines pfloos 2023-11-09 09:03:56 +0100
• 76646f3c4b minor edit in qsUGW which does not work pfloos 2023-11-08 23:10:34 +0100
• 39d58d9eb5 AO <-> MO modifs pfloos 2023-11-08 22:59:13 +0100
• 94cc75309e AO <-> MO modifs pfloos 2023-11-08 22:58:55 +0100
• 67f8fcd0da print qsGGW pfloos 2023-11-08 21:24:56 +0100
• d04eb0950e working on qsGGW pfloos 2023-11-08 15:44:06 +0100
• 8fd6f6361e adding qsGGW Pierre-Francois Loos 2023-11-08 10:49:26 +0100
• 9aa5891f60 modifs HF prints pfloos 2023-11-08 10:48:54 +0100
• 9fcd61c62e exp rot in UHF search as well Pierre-Francois Loos 2023-11-07 16:47:34 +0100
• b794290c96 fix bug in GHF search Pierre-Francois Loos 2023-11-07 16:11:01 +0100
• 66f6890082 routines for exponential of matrices Pierre-Francois Loos 2023-11-07 10:25:52 +0100
• 8554099673 add ENuc in print of HF search Pierre-Francois Loos 2023-11-06 11:57:09 +0100
• 2b5a08fd87 fix ufG0W0 Pierre-Francois Loos 2023-11-06 11:07:20 +0100
• 849bb698f1 ok for now with search pfloos 2023-11-04 16:59:54 +0100
• 925dc64bc8 RHF, UHF, and GHF search seem to work pfloos 2023-11-04 15:43:01 +0100
• 7847710059 GHF search pfloos 2023-11-04 15:17:39 +0100
• 67abf13740 RHF earch seems to work pfloos 2023-11-04 12:02:38 +0100
• 3b958f5610 HF solution search pfloos 2023-11-03 19:48:12 +0100
• 17ce993aa2 RHF search pfloos 2023-11-03 15:56:18 +0100
• 1c41994006 scaling down the eigenvalues in stability analysis pfloos 2023-11-03 14:17:30 +0100
• 450730a5af add missing file Pierre-Francois Loos 2023-11-03 14:10:41 +0100
• 7d9e68287c cleanup a bit for SRGGW Pierre-Francois Loos 2023-11-02 16:57:45 +0100
• ffe8065339 fix GM correlation energy in SRG Pierre-Francois Loos 2023-11-02 16:53:07 +0100
• 4c9841c5cd evGGF2 and evGGW Pierre-Francois Loos 2023-10-27 13:56:53 +0200
• a60aa8d8ee GMP3 and GG0F2 Pierre-Francois Loos 2023-10-27 13:35:10 +0200
• c7093e0c2c BSE@GHF pfloos 2023-10-26 23:28:53 +0200
• 7e08e6abbd GMP2 pfloos 2023-10-26 22:24:22 +0200
• 5bf12265b5 S^2 in GHF pfloos 2023-10-26 22:07:55 +0200
• 9d28c496b9 print GHF pfloos 2023-10-26 21:32:34 +0200
• 16f7366e36 cleaning GHF code pfloos 2023-10-26 19:27:30 +0200
• 5b8c0d542c post-GHF methods Pierre-Francois Loos 2023-10-26 18:00:16 +0200
• 7578468081 first draft of GHF code Pierre-Francois Loos 2023-10-26 14:01:15 +0200
• 61261fbcef saving work in GHF pfloos 2023-10-26 12:13:03 +0200
• 90508131e3 working on GHF pfloos 2023-10-26 09:35:48 +0200
• e6e46c36a5 GHF under progress pfloos 2023-10-25 23:05:08 +0200
• 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches pfloos 2023-10-25 21:38:20 +0200
• 4d8b25dfea add QP search in UG0W0 and evUGW pfloos 2023-10-25 13:19:21 +0200
• 1be31c72f4 fix for real bug in AOtoMO transform for unrestricted case pfloos 2023-10-25 10:38:29 +0200
• 5d0441e850 fix bug in qsUGW and evUGW pfloos 2023-10-25 00:05:17 +0200
• 1084fcebea fix bug... maybe Pierre-Francois Loos 2023-10-24 17:03:41 +0200
• 95a3715a3f fix UHF Pierre-Francois Loos 2023-10-24 14:39:02 +0200
• 83e5c9b07c fix bug in UG0W0 pfloos 2023-10-23 21:36:07 +0200
• 120377f611 new LR convention in SRG-qsGW Antoine MARIE 2023-10-04 16:07:29 +0200
• be16946f90 eta is internal parameter in plots pfloos 2023-10-04 08:41:54 +0200
• 28e8b5c2cc remove ROpCCD pfloos 2023-10-02 21:54:10 +0200
• 665f494dd5 fix QP graph everywhere pfloos 2023-10-02 21:45:02 +0200
• 354afba786 fix QP graph everywhere pfloos 2023-10-02 21:41:37 +0200
• cf3b2cba58 fix QP graph in GW pfloos 2023-10-02 21:37:25 +0200
• 9252fdd14c typo phBSE dynamic B block Pierre-Francois Loos 2023-09-14 14:37:37 +0200
• 2ae4f95500 new format for integrals write in file Antoine MARIE 2023-09-08 11:02:51 +0200
• 324298fd84 double float precision integrals Antoine MARIE 2023-09-08 10:04:04 +0200
• 76db32142b more clean up pfloos 2023-09-07 22:28:47 +0200
• a3bff66372 change update of GF2 denominator pfloos 2023-09-07 15:37:19 +0200
• 40c36b1af3 fix print in QP search pfloos 2023-09-07 14:15:31 +0200
• c8c95ff439 modify lin vs qp solutions pfloos 2023-09-07 14:01:58 +0200
• 69f9eaac94 Merge branch 'master' of github.com:pfloos/QuAcK Antoine MARIE 2023-09-06 13:34:12 +0200
• c19aff3a32 change multiplicty option to 2S+1 Antoine MARIE 2023-09-06 13:33:41 +0200
• 4eaf01c81a fix typo in ROHF print pfloos 2023-09-06 13:23:25 +0200
• a18dfa5545 OK with ROHF pfloos 2023-09-06 13:19:49 +0200
• 66913f9a37 OK with ROHF pfloos 2023-09-06 13:16:44 +0200
• 4e057b71f5 print ROHF pfloos 2023-09-06 12:22:53 +0200
• 8ffa4ff1a8 fix python script for open shell Antoine MARIE 2023-09-06 11:40:26 +0200
• 07208d9b68 remove pCCDso pfloos 2023-09-06 11:19:01 +0200
• 00049621ff fix bug in ROHF pfloos 2023-09-06 09:50:29 +0200
• 99cbd0e95d ROHF not yet debugged pfloos 2023-09-05 17:23:40 +0200
• ea1fd8eebe
  Update README.md Pierre-Francois Loos 2023-08-28 16:17:11 +0200
• c046bc277c more clean up in QP root search pfloos 2023-08-24 12:14:07 +0200
• 7b30127e21 fix plot mistake pfloos 2023-08-24 11:57:19 +0200
• e19e870805 fix root search in GTpp and plot routine pfloos 2023-08-24 11:46:45 +0200
• 9f7a9f5c21 fix plot mistake pfloos 2023-08-24 11:18:12 +0200
• 7efca56054 plotting routines pfloos 2023-08-24 00:02:23 +0200
• b96f11ad2d fix bug in sc eh T-matrix modules pfloos 2023-08-23 16:04:00 +0200
• f631f1711b modify print in GTeh pfloos 2023-08-22 22:30:11 +0200
• c4a01b8a12 switch back compiler Antoine Marie 2023-08-21 10:57:17 +0200
• ddb24ecf99 fixing openmp bugs and some warning Antoine Marie 2023-08-21 10:54:33 +0200
• 9e65d4a090 cleaning prints and fix bug in regularization Pierre-Francois Loos 2023-08-01 21:32:57 +0200
• e02624c646 regularization in GF2 Pierre-Francois Loos 2023-08-01 17:38:35 +0200
• f3f97a1daf kappa in reg Pierre-Francois Loos 2023-08-01 17:18:10 +0200
• f3f2135074 GT regularization Pierre-Francois Loos 2023-08-01 17:15:44 +0200
• 9b48d07f26 GTeh regularization Pierre-Francois Loos 2023-08-01 17:00:03 +0200
• 01d8e28ca2 fixing GW regularization Pierre-Francois Loos 2023-08-01 16:30:41 +0200