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• 251ff8fdfe debug petros master 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
• 3e5e88d521 testing workflow Abdallah Ammar 2024-11-15 18:51:25 +01:00
• ffb526857b deb testing Abdallah Ammar 2024-11-15 18:45:10 +01:00
• 87f37931fe deb testing Abdallah Ammar 2024-11-15 18:43:11 +01:00
• b23d504d32 deb testing Abdallah Ammar 2024-11-15 18:42:24 +01:00
• dadc7a13ad deb testing Abdallah Ammar 2024-11-15 18:39:23 +01:00
• b1fef5eba0 deb testing Abdallah Ammar 2024-11-15 18:38:01 +01:00
• 657197136c deb testing Abdallah Ammar 2024-11-15 18:36:56 +01:00
• 468f4e1cf4 rm configuration yml Abdallah Ammar 2024-11-15 18:30:33 +01:00
• 8bf9c44027 workflow for testing Abdallah Ammar 2024-11-15 17:22:07 +01:00
• 1cccc81c0d
  Merge pull request #11 from pfloos/work_env AbdAmmar 2024-11-15 11:38:01 +01:00
• ea23222b35 workflow for checking compilation Abdallah Ammar 2024-11-15 11:30:55 +01:00
• 069cb76a7a workflow for checkin dependencies Abdallah Ammar 2024-11-15 11:21:47 +01:00
• c3378e2ad4 added configure script for dependencies Abdallah Ammar 2024-11-15 10:49:12 +01:00
• ee2f5c648a Add submodule external/qp2-dependencies Abdallah Ammar 2024-11-15 10:46:09 +01:00
• 152e5657de rm u/lap Abdallah Ammar 2024-11-15 10:36:27 +01:00
• 89d7394e48 Update .gitmodules and remove utils/lapack-release submodule entry Abdallah Ammar 2024-11-15 10:30:02 +01:00
• 933780a847 Merge branch 'master' into work_env Abdallah Ammar 2024-11-05 07:57:26 +01:00
• 9986ff09dd q -> p in RGW_self_energy Abdallah Ammar 2024-11-05 07:56:10 +01:00
• c2031c9d8a Merge branch 'master' into work_env Abdallah Ammar 2024-11-05 07:51:35 +01:00
• 52a1346bdb q -> p in GGW_self_energy Abdallah Ammar 2024-11-05 07:48:49 +01:00
• 344c2bd4fa add ifort again Abdallah Ammar 2024-11-05 07:45:50 +01:00
• 664a98e57f merge with master Abdallah Ammar 2024-11-04 22:32:23 +01:00
• e4f89c21f5 Merge branch 'master' into work_env Abdallah Ammar 2024-11-04 22:14:26 +01:00
• d1f9daa3e5 remove warning in ufG0T0pp pfloos 2024-11-04 19:35:42 +01:00
• 4692017d56 remove warnings pfloos 2024-11-04 19:30:06 +01:00
• 336c67ac3c rm more warnings in Davidson Abdallah Ammar 2024-11-04 19:09:00 +01:00
• 9090133281 Merge branch 'master' of github.com:pfloos/QuAcK Antoine Marie 2024-11-04 17:01:09 +01:00
• 0554bdd53f full ppBSE@GT and full dynBSE@GW in spin orbital and spatial orb Antoine Marie 2024-11-04 17:00:51 +01:00
• fcb9c16313 dav warnings Abdallah Ammar 2024-11-04 15:07:50 +01:00
• bb0d68eef0 fixed conflic bef merging Abdallah Ammar 2024-11-04 11:31:36 +01:00
• b0eb4cb55e saving work on Dav on Olympe Abdallah Ammar 2024-11-04 11:29:41 +01:00
• df8eedf64e handle the compilation options Abdallah Ammar 2024-11-01 12:27:51 +01:00
• 3552975cee ensure QUACK_ROOT is defined Abdallah Ammar 2024-11-01 10:59:35 +01:00
• 33a2debb3a Merge branch 'master' of github.com:pfloos/QuAcK pfloos 2024-10-31 19:36:15 +01:00
• 2500a98feb one micro modif in RGW_phBSE pfloos 2024-10-31 19:36:08 +01:00
• 6ed7fd09be saving work in T matrix kernel Antoine Marie 2024-10-31 17:17:50 +01:00
• 21e5b55641 Merge branch 'master' of github.com:pfloos/QuAcK Antoine Marie 2024-10-31 16:07:52 +01:00
• 5b5d3376c9 T matrix kernel of the ppBSE working in TDA in RHF and GHF Antoine Marie 2024-10-31 16:07:25 +01:00
• 52894ba30e absolute PATH in Fortran I/O Abdallah Ammar 2024-10-31 15:42:22 +01:00
• 6667fb79c1 debuging UACFDT Pierre-Francois Loos 2024-10-31 12:15:01 +01:00
• a6bc29e958 avoid rm error message if file does not exist Abdallah Ammar 2024-10-31 11:16:55 +01:00
• e0cee99d02 absolute path for mkdir Abdallah Ammar 2024-10-31 11:12:18 +01:00
• 1f56026c29 separete binary code and I/O when --working_dir is used Abdallah Ammar 2024-10-31 10:46:00 +01:00
• 127aeabf72 more cleaning pfloos 2024-10-30 10:44:39 +01:00