PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-04-01 06:21:37 +02:00
Code Releases Activity

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  • 2a0172e703 modify script to create new routines master pfloos 2025-03-31 22:34:59 +02:00
  • d1dd544b3e adding more variables (Ec,TDA) pfloos 2025-03-31 22:19:07 +02:00
  • a96e46bbc5 more changes in print pfloos 2025-03-31 22:03:00 +02:00
  • 337a672461 proper printing routine for 1b parquet pfloos 2025-03-31 21:31:59 +02:00
  • cd54aab559 correct unwanted changeé Antoine MARIE 2025-03-31 16:21:52 +02:00
  • 014a6adcfe add renormalization factor Antoine MARIE 2025-03-31 16:18:56 +02:00
  • a45f109a96 spin-orbital implementation of self-energy Antoine MARIE 2025-03-31 15:56:05 +02:00
  • 1c279e528e small modifs in GParquet pfloos 2025-03-27 22:25:49 +01:00
  • ea26528afc diis on Phis Pierre-Francois Loos 2025-03-27 11:14:13 +01:00
  • b3178e8a08 saving work Antoine MARIE 2025-03-27 10:07:36 +01:00
  • 3ddb7802a3 spin adaptation and refactoring done Antoine MARIE 2025-03-27 09:58:01 +01:00
  • 9c923dfcb3 Merge branch 'master' of github.com:pfloos/QuAcK Antoine MARIE 2025-03-26 22:48:54 +01:00
  • 9a571c5b10 saving work but still not debug Antoine MARIE 2025-03-26 22:47:31 +01:00
  • 3c694d779a remove eomgw pfloos 2025-03-26 21:14:56 +01:00
  • 65a84fcb5b remove unnecessary files pfloos 2025-03-26 17:24:49 +01:00
  • 7e1ea324b7 trying to fix tests pfloos 2025-03-26 17:14:52 +01:00
  • ae2fd5c9ab Merge branch 'master' of github.com:pfloos/QuAcK Antoine MARIE 2025-03-26 16:19:33 +01:00
  • b3859c7446 saving work but not fully debugged yet Antoine MARIE 2025-03-26 16:19:23 +01:00
  • bf95acc34b include parquet method in UQuAcK pfloos 2025-03-26 15:49:16 +01:00
  • d9fa986edb spin orbital parquet converging ! Antoine MARIE 2025-03-26 11:00:33 +01:00
  • 767257d107 spin orbital parquet converging ! Antoine MARIE 2025-03-26 10:52:23 +01:00
  • 0b56a1a94c Merge branch 'master' of github.com:pfloos/QuAcK Antoine MARIE 2025-03-25 17:20:11 +01:00
  • 9d8b33dbea refactor in progress Antoine MARIE 2025-03-25 17:20:02 +01:00
  • e40af1b54e fix read of dipole integrals Pierre-Francois Loos 2025-03-25 14:54:23 +01:00
  • 1e0ed28f67 DIIS in parquet - working on it Pierre-Francois Loos 2025-03-25 10:31:17 +01:00
  • 86c42b7001 ok with spin adaptation Antoine MARIE 2025-03-24 23:24:59 +01:00
  • e0fe498b51 spin adaptation checked up to screened integrals, ie iteration 3 Antoine MARIE 2025-03-24 21:21:44 +01:00
  • 36685fcc73 starting work on G Parquet Antoine MARIE 2025-03-22 17:20:56 +01:00
  • 45fc92b764 time for GParquet Pierre-Francois Loos 2025-03-21 11:46:15 +01:00
  • ec676b7025 convergence issue? Pierre-Francois Loos 2025-03-21 11:32:20 +01:00
  • 806343007a ok with build gamma Antoine MARIE 2025-03-21 11:00:23 +01:00
  • 5a8afe1739 to be done -> rho vs Gam Pierre-Francois Loos 2025-03-21 10:04:17 +01:00
  • 9b15b34e4a removing initial useless RPA Pierre-Francois Loos 2025-03-21 09:48:10 +01:00
  • a0de15240f modifs in parquet for Antoine pfloos 2025-03-20 22:29:07 +01:00
  • 4e7ce9dbb4 update Parquet Antoine MARIE 2025-03-20 16:27:04 +01:00
  • 4774ab082a documentation Antoine MARIE 2025-03-17 15:20:21 +01:00
  • 5dce53b5df Merge branch 'master' of github.com:pfloos/QuAcK Antoine MARIE 2025-03-17 14:57:18 +01:00
  • 14318a2178 update on Parquet Antoine MARIE 2025-03-17 14:56:56 +01:00
  • 07c2846e38 comment unnecessary code pfloos 2025-02-22 21:48:55 +01:00
  • 16321d98fc
         Update README.md Pierre-Francois Loos 2025-02-22 21:46:05 +01:00
  • d80f1760d3
         Update README.md Pierre-Francois Loos 2025-02-22 21:45:34 +01:00
  • 10e8b9c885 fix merge conflict Antoine MARIE 2025-02-21 16:00:57 +01:00
  • 3207b3b583 working on Parquet structure Antoine MARIE 2025-02-21 15:59:50 +01:00
  • 3425e51a03
         Merge pull request #13 from marm314/master Pierre-Francois Loos 2025-02-12 22:52:52 +01:00
  • 8c9188fca0 Merge branch 'master' of github.com:pfloos/QuAcK Mauricio Rodriguez-Mayorga 2025-02-12 22:48:11 +01:00
  • af8492cead Updated methods.default and options.default Mauricio Rodriguez-Mayorga 2025-02-12 22:46:56 +01:00
  • 810ab896d2
         Merge pull request #12 from marm314/master Pierre-Francois Loos 2025-02-12 22:12:31 +01:00
  • acb50fe994 Merge branch 'master' of github.com:pfloos/QuAcK Mauricio Rodriguez-Mayorga 2025-02-12 22:06:17 +01:00
  • bc56e7f88e eHF is intent_in Mauricio Rodriguez-Mayorga 2025-02-12 22:04:18 +01:00
  • 7488f0c845 Merge branch 'master' of https://github.com/pfloos/QuAcK Antoine MARIE 2025-02-10 20:16:09 +01:00
  • a64848adbe update xyz file Antoine MARIE 2025-02-10 20:10:23 +01:00
  • 539009a05b Removed unused test Mauricio Rodriguez-Mayorga 2025-02-07 10:20:20 +01:00
  • 799d44324f Solved RESTART reading bug Mauricio Rodriguez-Mayorga 2025-02-06 22:41:35 +01:00
  • 1f8757afb6 Fixed silly bug search chem_pot done N2 Mauricio Rodriguez-Mayorga 2025-02-06 16:32:08 +01:00
  • de42425683 Allow restart in HFB Mauricio Rodriguez-Mayorga 2025-02-06 14:52:12 +01:00
  • 2b8c9c8bd2 Allow HF chem_pot init Mauricio Rodriguez-Mayorga 2025-02-04 16:58:22 +01:00
  • 502517b165 Ignore calcs files Mauricio Rodriguez-Mayorga 2025-02-04 15:07:46 +01:00
  • c05631e1ba Incl sigma to change sign HFB Mauricio Rodriguez-Mayorga 2025-02-04 14:34:31 +01:00
  • b260a7a70d Incl DIIS method Mauricio Rodriguez-Mayorga 2025-02-04 14:02:08 +01:00
  • cad43b2e1b TODO DIIS AOs Mauricio Rodriguez-Mayorga 2025-02-04 00:43:47 +01:00
  • a75d5b27cf Move 1 space Mauricio Rodriguez-Mayorga 2025-02-03 17:30:13 +01:00
  • 674ceb658c TODO DIIS Atomic Mauricio Rodriguez-Mayorga 2025-02-03 16:41:09 +01:00
  • a79bcd106b Doings DIIS MO basis... Mauricio Rodriguez-Mayorga 2025-02-03 14:37:29 +01:00
  • d07bcb4581 5 point stencil derv N(mu) Mauricio Rodriguez-Mayorga 2025-02-03 13:38:17 +01:00
  • fa0981508e Solved 1 bug chem pot fix Mauricio Rodriguez-Mayorga 2025-01-30 22:27:59 +01:00
  • c1a10548d5 Incl. printing function, TODO: DIIS Mauricio Rodriguez-Mayorga 2025-01-30 17:14:51 +01:00
  • 8dbcd68920 Remove unused MOM Mauricio Rodriguez-Mayorga 2025-01-30 16:54:12 +01:00
  • 2744c97f2e TODO print output info add DIIS Mauricio Rodriguez-Mayorga 2025-01-30 16:05:29 +01:00
  • b69451ba38 Corrected energy factor Eanom Mauricio Rodriguez-Mayorga 2025-01-30 15:51:59 +01:00
  • 708964f277 Works for HFB + Delta Mauricio Rodriguez-Mayorga 2025-01-30 15:17:29 +01:00
  • aa7f5e079a Incl FD distrib occ Mauricio Rodriguez-Mayorga 2025-01-30 13:45:05 +01:00
  • d0bdf0661e TODO FD occupancies and chem pot Mauricio Rodriguez-Mayorga 2025-01-29 23:03:54 +01:00
  • e105665f8e Apparently golden-search works HF Mauricio Rodriguez-Mayorga 2025-01-29 18:04:21 +01:00
  • 94062e66cd Todo golden-section search for mu Mauricio Rodriguez-Mayorga 2025-01-29 15:52:04 +01:00
  • c85fa22a98 Incl. check conv R. TODO fix chem_pot Mauricio Rodriguez-Mayorga 2025-01-29 14:12:00 +01:00
  • 2cf4aa901b Building R instead of MOM Mauricio Rodriguez-Mayorga 2025-01-28 23:16:17 +01:00
  • f7b8a7ce4e Added one space, it is doing MOM Mauricio Rodriguez-Mayorga 2025-01-28 21:40:17 +01:00
  • f688dd6cec Incl up to reshufle after MOM Mauricio Rodriguez-Mayorga 2025-01-28 16:52:17 +01:00
  • fde7d42202 Starting chem pot Mauricio Rodriguez-Mayorga 2025-01-27 16:52:08 +01:00
  • 79fada93da Starting Panomalous Mauricio Rodriguez-Mayorga 2025-01-27 16:21:35 +01:00
  • cf1ad337e5 Starting HFB scf Mauricio Rodriguez-Mayorga 2025-01-27 15:24:43 +01:00
  • 12044b800d Starting bogoliubov Mauricio Rodriguez-Mayorga 2025-01-25 23:15:59 +01:00
  • 251ff8fdfe debug petros Pierre-Francois Loos 2025-01-21 16:31:13 +01:00
  • 7d63abee67 rCCD for Petros Pierre-Francois Loos 2025-01-21 15:01:59 +01:00
  • ad1888b021 preparing BQuAcK for Mau Pierre-Francois Loos 2025-01-20 11:27:36 +01:00
  • 0730247488 rename phLR -> phRLR pfloos 2024-12-19 10:03:40 +01:00
  • 10aa54e30a rename ppLR -> ppRLR pfloos 2024-12-19 09:40:52 +01:00
  • a9ee0cfb32 Merge branch 'master' of github.com:pfloos/QuAcK pfloos 2024-12-16 15:32:36 +01:00
  • 6653cea635 fix RPAx pfloos 2024-12-16 15:32:28 +01:00
  • 26d09cc1b2 int8 in J and K Abdallah Ammar 2024-12-12 19:39:22 +01:00
  • a8b51ab800 HF on HPC branch: OK Abdallah Ammar 2024-12-12 19:25:33 +01:00
  • 84a989b0a5 // K calc Abdallah Ammar 2024-12-12 18:25:52 +01:00
  • d28c0339ff // H calc Abdallah Ammar 2024-12-12 18:13:47 +01:00
  • 956cebf664 working on optim Fock matrix Abdallah Ammar 2024-12-11 11:38:55 +01:00
  • 37420d1207 added Hartree and EX terms with s8-sym Abdallah Ammar 2024-12-10 19:14:33 +01:00
  • 671c6f4f12 int4->int8 in Yoshimine fct Abdallah Ammar 2024-12-10 15:37:15 +01:00
  • 995378de74 working on X-Fock with s8-ERI Abdallah Ammar 2024-12-10 15:35:13 +01:00
  • 995bcfd236 working on X-Fock matrix (with s8 sym) Abdallah Ammar 2024-12-10 11:29:31 +01:00
  • ec797982de full Coulomb-Fock matrix with 8-fold symmetry Abdallah Ammar 2024-12-10 02:25:52 +01:00
  • 9094f16906 diag of Coulomb-Fock matrix implemented with 8-fold symmetry Abdallah Ammar 2024-12-09 18:53:55 +01:00