PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-02-23 09:58:56 +01:00
Code Releases Activity

Commit Graph

  • 07c2846e38 comment unnecessary code master 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
  • b7af468f11 Working on s8 rep of 2e-integrals Abdallah Ammar 2024-12-07 02:20:05 +01:00
  • ce1882cd4e mini modif Abdallah Ammar 2024-12-06 15:57:35 +01:00
  • ba5da9536a add memmap to avoid storing 2e-integ in DRAM Abdallah Ammar 2024-12-06 15:53:14 +01:00
  • 97932b9c33 rm timing AbdAmmar 2024-12-01 12:28:34 +01:00
  • 43ee6924bf rm timing AbdAmmar 2024-12-01 11:47:29 +01:00
  • 20900979c4 opt memory access in Aph & Bph AbdAmmar 2024-12-01 11:38:55 +01:00
  • 6cfe4a5dec OMP for phLR AbdAmmar 2024-12-01 11:22:29 +01:00
  • da4f8df0f8 optim A x D x A.T and A x Dinv x A.T on GPU AbdAmmar 2024-11-30 00:38:32 +01:00
  • fcb11d662c fixed bug in CUDA implement of dRPA-sing AbdAmmar 2024-11-29 22:02:59 +01:00
  • 956ab28f58 fixed small bug with -u flag AbdAmmar 2024-11-29 21:33:57 +01:00
  • 542cce2da9 dRPA (with no TDA) on GPU: V0 AbdAmmar 2024-11-29 20:32:19 +01:00
  • fd4dc5b77e fixed memory leak in phRPA AbdAmmar 2024-11-29 19:10:24 +01:00
  • 3c8f8291bd working on dRPA (with no TDA) on GPU: saving AbdAmmar 2024-11-29 13:58:52 +01:00
  • 1235823334 refact for GPU AbdAmmar 2024-11-29 03:07:18 +01:00
  • 1a091a0707 few modifs Abdallah Ammar 2024-11-28 18:41:00 +01:00
  • e43a56e042 refact in GPU direct & fixed bug in read dipole integrals Abdallah Ammar 2024-11-28 16:10:05 +01:00
  • 6ff3fc2905 comment use Pierre-Francois Loos 2024-11-28 09:40:14 +01:00
  • 2bdd48be2e include mod for CPU & GPU Abdallah Ammar 2024-11-28 08:55:19 +01:00
  • 10cb7f931d added & tested diagonalyzation with Cusolver! Abdallah Ammar 2024-11-27 18:29:30 +01:00
  • 0df9203eb3 dded cuda kernel for B-trip-dRPA Abdallah Ammar 2024-11-27 09:08:22 +01:00
  • a7fa8fd49a added cuda kernel for B-sing-dRPA Abdallah Ammar 2024-11-27 09:03:33 +01:00
  • b2e82bff2e added cuda kernel for A-trip-dRPA Abdallah Ammar 2024-11-27 08:51:04 +01:00
  • 66566a8ce7 added Aph_dRPA_sing kernel Abdallah Ammar 2024-11-26 23:00:15 +01:00
  • 9c42437746 linking with quack-cuda: OK Abdallah Ammar 2024-11-26 19:31:44 +01:00
  • 41dd532d0e linked CUDA module with QuAcK properley Abdallah Ammar 2024-11-26 16:33:06 +01:00
  • a10e4c8c23 update make_ninja file for cuda objects Abdallah Ammar 2024-11-26 15:26:03 +01:00
  • 3009ffe8f7 dRPA-CUDA: saving Abdallah Ammar 2024-11-26 14:36:42 +01:00
  • cff0232eb5 workin on dRPA with CUDA Abdallah Ammar 2024-11-26 09:37:46 +01:00
  • 5cf9919143 ci on master Abdallah Ammar 2024-11-26 01:30:41 +01:00
  • 01ccecd866 ensure correct path in quack rc Abdallah Ammar 2024-11-25 11:25:17 +01:00
  • f5604e0264 fix quack.rc Pierre-Francois Loos 2024-11-25 11:10:27 +01:00
  • 4fd5cec4be fixing merge with ci Pierre-Francois Loos 2024-11-25 10:45:13 +01:00
  • 785683a111 few modifs Abdallah Ammar 2024-11-16 13:38:16 +01:00
  • da5ce79643 few modifs Abdallah Ammar 2024-11-16 13:37:37 +01:00
  • f569587034 rm spinner simulation for CI Abdallah Ammar 2024-11-15 19:52:24 +01:00
  • 35d0df0eba create input dir Abdallah Ammar 2024-11-15 19:13:05 +01:00
  • c2dfed3f29 create data basis for ci Abdallah Ammar 2024-11-15 18:59:11 +01:00
  • fe01afdbdf user env on github machines Abdallah Ammar 2024-11-15 18:55:39 +01:00