PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2025-01-03 01:55:57 +01:00
Code Releases Activity

Commit Graph

  • 4ca7fff02f renaming in GT pfloos 2024-09-03 16:44:57 +0200
  • 85393db27f renaming in GF module pfloos 2024-09-03 16:28:18 +0200
  • ede79d9ff4 renaming in GW module pfloos 2024-09-03 16:06:09 +0200
  • c05432416e pCCD pfloos 2024-09-03 15:00:50 +0200
  • bbbf50e146 ok with pCCD for now pfloos 2024-09-03 11:39:57 +0200
  • 4cfe6ddb39 ok with pCCD for now pfloos 2024-09-03 11:35:21 +0200
  • 348577f72a debug OO-pCCD pfloos 2024-09-03 10:59:54 +0200
  • 6a829f0cad creating routines for pCCD pfloos 2024-09-03 09:03:17 +0200
  • 6a6078ac7e passing Fock matrix and others in G branch pfloos 2024-09-02 22:39:00 +0200
  • a90e6203ec passing Fock matrix and others in U branch pfloos 2024-09-02 22:35:46 +0200
  • fda6a45276 passing Fock matrix and others in R branch pfloos 2024-09-02 22:18:53 +0200
  • e37becbba4 Merge branch 'master' of github.com:pfloos/QuAcK Antoine Marie 2024-09-02 11:36:17 +0200
  • b34cf765d8 add geometries Antoine Marie 2024-09-02 11:35:39 +0200
  • 0f9846b4f2 clean up format pfloos 2024-09-01 21:42:10 +0200
  • 9d2a6eee0b udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb Abdallah Ammar 2024-09-01 15:29:33 +0200
  • 4d8adcd6a2 fixed bug in RMP call Abdallah Ammar 2024-09-01 15:07:01 +0200
  • fe1abef827
         Merge pull request #10 from pfloos/mo_num AbdAmmar 2024-09-01 14:33:53 +0200
  • 20875a51a4 fixed conf in pCCD Abdallah Ammar 2024-09-01 14:33:36 +0200
  • a532fe1063
         Merge pull request #9 from pfloos/utest AbdAmmar 2024-09-01 13:54:33 +0200
  • 5925fb73bc RHF in nOrb representation has been tested Abdallah Ammar 2024-09-01 13:50:29 +0200
  • 294ff753ac few modifs Abdallah Ammar 2024-08-31 13:30:34 +0200
  • a44839e67d absolute path for bench AbdAmmar 2024-08-30 20:38:00 +0200
  • 2c312cfc57 v0 of FeatherBench Abdallah Ammar 2024-08-30 20:15:39 +0200
  • 2ca8557cb3
         Merge pull request #8 from pfloos/master AbdAmmar 2024-08-30 19:29:20 +0200
  • eb6e0bcc02 added non-sym diag with biorthog condition AbdAmmar 2024-08-30 19:10:54 +0200
  • 08bf6632df saving work in pCCD Pierre-Francois Loos 2024-08-30 16:26:59 +0200
  • fadd1b3929 added eval diff with ref Abdallah Ammar 2024-08-30 00:10:19 +0200
  • 76c797fa4a spinner simulation Abdallah Ammar 2024-08-29 23:18:44 +0200
  • 9aebbe74f0 saving Abdallah Ammar 2024-08-29 20:48:16 +0200
  • 9910e6e889 working on pCCD pfloos 2024-08-29 19:21:25 +0200
  • 8d7fb2a292 few modifs in QuAck tests Abdallah Ammar 2024-08-29 15:19:16 +0200
  • 0b28512edc fixed small bugs Abdallah Ammar 2024-08-29 14:05:21 +0200
  • 0262e73353 saving (found BUG in RGWC) Abdallah Ammar 2024-08-29 09:45:30 +0200
  • c25e934e8b introduce nBas_MOs in RGT Abdallah Ammar 2024-08-29 00:47:12 +0200
  • c06871a0ff introduce nBas_MOs in RGW Abdallah Ammar 2024-08-29 00:00:41 +0200
  • 0366561ce3 introduce nBas_MOs in RGF Abdallah Ammar 2024-08-28 21:11:05 +0200
  • d7403a946b introduce nBas_MOs in RCI Abdallah Ammar 2024-08-28 20:01:24 +0200
  • e91ef9dfeb introduce nBas_MOs in RCC Abdallah Ammar 2024-08-28 19:52:07 +0200
  • a4eb01b589 introduce nBas_MOs in RHF_search Abdallah Ammar 2024-08-28 19:22:06 +0200
  • 56db8456b9 introduce nBas_MOs in AOtoMO_ERI_RHF Abdallah Ammar 2024-08-28 18:59:55 +0200
  • d823cdcd20 introduce nBas_MOs in ROHF Abdallah Ammar 2024-08-28 18:39:51 +0200
  • de867f2b54 introduce nBas_MOs in RHF Abdallah Ammar 2024-08-28 17:27:46 +0200
  • 567e77dd4a ERI dat -> binary Abdallah Ammar 2024-08-28 15:07:20 +0200
  • 1a195f90cc add SQLite database Abdallah Ammar 2024-08-28 01:06:31 +0200
  • 4b03a45e58 added class for RHF Abdallah Ammar 2024-08-27 23:32:11 +0200
  • bfc165fc5f olympe: compil pyscf interface with ifort refact Abdallah Ammar 2024-08-27 20:13:10 +0200
  • d8daed6ad4 detect py version for Makefile Abdallah Ammar 2024-08-27 08:59:15 +0200
  • f7a0b7580a working on Makefil for pyscf Abdallah Ammar 2024-08-27 07:54:46 +0200
  • 2761579e6c start pyscf interface Abdallah Ammar 2024-08-26 22:31:17 +0200
  • 1de213dc89
         Merge pull request #7 from AbdAmmar/master AbdAmmar 2024-08-26 15:28:40 +0200
  • 368cd7adf9 OpenMP for tmp_m in GW_ppBSE_static_kernel_C Abdallah Ammar 2024-08-22 18:35:17 +0200
  • 675fc77acc rm timing Abdallah Ammar 2024-08-22 18:27:52 +0200
  • adf05c13ee OpenMP -> DGEMM in GW_ppBSE_static_kernel_C, ispin=1,2 Abdallah Ammar 2024-08-22 18:15:47 +0200
  • 14e95287f6 OpenMP in ppLR_C for ispin = 1 Abdallah Ammar 2024-08-22 18:15:11 +0200
  • 8e26c35826 added Olympe comf Abdallah Ammar 2024-08-22 16:48:15 +0200
  • af65a4d69c GW_ppBSE_static_kernel_C for ispin = 2 Abdallah Ammar 2024-08-22 16:44:16 +0200
  • bb4729192e GW_ppBSE_static_kernel_C for ispin = 1 Abdallah Ammar 2024-08-22 15:23:08 +0200
  • 992e3dff4b optim in AdAt Abdallah Ammar 2024-08-21 13:51:12 +0200
  • a1786b2ade rm print ispin Abdallah Ammar 2024-08-21 09:13:25 +0200
  • 8e6b5ed103 rm print ispin Abdallah Ammar 2024-08-21 09:12:22 +0200
  • 5a738f00b9 OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density Abdallah Ammar 2024-08-21 09:03:40 +0200
  • 4fadf5c1bb OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density Abdallah Ammar 2024-08-21 09:03:40 +0200
  • c9fa0470aa rm time printing Abdallah Ammar 2024-08-19 19:32:33 +0200
  • 635e7ae457 rho1 & rho2: use DGEMM instead of OpenMP Abdallah Ammar 2024-08-19 19:22:37 +0200
  • 50bfb261ca add OpenMP + Collapse Abdallah Ammar 2024-08-19 18:44:03 +0200
  • 989bd99f17 saving tmp Abdallah Ammar 2024-08-19 18:11:39 +0200
  • 7643ef3c2f debug grad and code hessian in pccd pfloos 2024-08-18 22:44:58 +0200
  • 68826076cc implement energy and gradient in pCCD pfloos 2024-08-18 16:00:46 +0200
  • 42565f95f1 implement 1RDM and 2RDM for pCCD pfloos 2024-08-16 19:05:11 +0200
  • 0283032a52 saving working in static ppBSE@GF2 Antoine MARIE 2024-07-11 09:51:44 +0200
  • 74149ca15b saving work Antoine MARIE 2024-07-04 15:32:38 +0200
  • a972877eac looking for wrong sign Pierre-Francois Loos 2024-07-04 14:11:04 +0200
  • 719de655cc saving work in ppBSE Pierre-Francois Loos 2024-07-04 13:59:06 +0200
  • 6caba52805 working on dBSE beyond TDA Pierre-Francois Loos 2024-07-04 13:21:45 +0200
  • 8db4d285f7 ppBSE2 beyond TDA Pierre-Francois Loos 2024-07-04 11:22:41 +0200
  • 2a668b4d40 pp-dBSE beyond TDA Pierre-Francois Loos 2024-07-04 10:41:57 +0200
  • 38a83e4a1d change one print in ppLR to allow for more decimals Antoine Marie 2024-07-03 17:06:54 +0200
  • 7a1238669d stop .dat print in GW Antoine MARIE 2024-07-03 17:00:12 +0200
  • e671874b5a comment old print in pprpa Antoine Marie 2024-07-03 16:48:39 +0200
  • e6799bdc32 restore default files Antoine MARIE 2024-07-03 16:46:18 +0200
  • 6a7e7fb602 debug TDAppBSEDynamicGW Antoine MARIE 2024-07-03 16:43:41 +0200
  • 5c5c1aa6d6 modifs with antoine Pierre-Francois Loos 2024-07-02 14:41:12 +0200
  • a2a63862c1 saving cRHF Pierre-Francois Loos 2024-04-22 15:59:02 +0200
  • 7e633ed6da CAP integrals Pierre-Francois Loos 2024-04-22 15:35:15 +0200
  • 6a00d176df start cRHF pfloos 2024-04-21 22:29:18 +0200
  • cea30b737c start cRHF pfloos 2024-04-21 22:29:07 +0200
  • 1e06c7eb45 ok with GW+C pfloos 2024-02-21 21:57:48 +0100
  • c055cd8521 fix bug in GW+C pfloos 2024-02-21 20:55:10 +0100
  • 4f07be96f7 RGWC Pierre-Francois Loos 2024-02-21 17:49:43 +0100
  • 6cff335591 debugging GW+C Pierre-Francois Loos 2024-02-21 16:32:13 +0100
  • 6027b12ce2 GW+C pfloos 2024-02-19 14:08:50 +0100
  • 940544b16f save GWC pfloos 2024-02-08 23:04:27 +0100
  • a40b49fe9e samll modifs in GW+C pfloos 2024-02-08 19:21:29 +0100
  • 0e974dcfdb clean up RGWC Pierre-Francois Loos 2024-02-08 16:42:44 +0100
  • 959cc22535 fix GW+C Pierre-Francois Loos 2024-02-02 17:23:26 +0100
  • 5b704e91ea small changes in cumulant pfloos 2024-01-31 23:15:13 +0100
  • 990cf8462b cleaning up GW+C pfloos 2024-01-30 12:06:21 +0100
  • 437c5d19c1 remove useless routine pfloos 2024-01-30 10:16:42 +0100
  • 5562c341f6 fix GW+C spectral function pfloos 2024-01-29 23:01:10 +0100
  • 6680cc84dd GW+C spectral function pfloos 2024-01-29 17:20:57 +0100