LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-08-29 07:42:02 +02:00
Code Releases Activity

Commit Graph

  • c25e934e8b introduce nBas_MOs in RGT mo_num 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 utest 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 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
  • c2fc694fdb GW spectal function pfloos 2024-01-29 15:23:34 +0100
  • 7f4268a185 GW_ImSigC.f90 pfloos 2024-01-29 15:19:30 +0100
  • a1286af824 additional geometries pfloos 2024-01-18 22:31:16 +0100
  • ff14632ddc add GW+C in evGW pfloos 2024-01-18 17:38:05 +0100
  • 26afce35ca adding SRG-qsGW+C pfloos 2024-01-18 12:04:34 +0100
  • 87245a33e2 RGW+C pfloos 2024-01-18 11:53:20 +0100
  • e277931d14 RGW+C pfloos 2024-01-18 11:53:02 +0100
  • 3d5f60139e GW+C pfloos 2024-01-17 18:40:21 +0100
  • 1230938316 fix HOMO LUMO print in GG0W0 pfloos 2023-12-31 11:35:56 +0100
  • e691860b7d SRG-qsUGW pfloos 2023-12-26 19:54:04 +0100
  • 39edb33dcb change print HOMO LUMO in UHF and G0W0 pfloos 2023-12-26 12:37:56 +0100
  • ec9426005a zeroth order in ufGT Antoine Marie 2023-12-15 13:50:05 +0100
  • d2462ce185 fix length line problem Pierre-Francois Loos 2023-12-15 09:57:21 +0100
  • c429748320 meeting Antoine Marie 2023-12-15 09:53:29 +0100
  • f8f857ed38 trying to fix merge conflict Antoine Marie 2023-12-14 21:44:17 +0100
  • 1c7a98ba0e fix bug in PyDuck Pierre-Francois Loos 2023-12-14 11:16:44 +0100
  • 04887bc569 minor modif Antoine Marie 2023-12-14 10:15:07 +0100
  • 889ad27c20 fixing nuclear energy Antoine Marie 2023-12-14 10:14:00 +0100
  • 21b1bbda5c fixing ufGF2 Antoine Marie 2023-12-14 10:10:09 +0100
  • a259c81fa3 save worf unfoldGF2, still not working ... Antoine Marie 2023-12-13 17:36:38 +0100
  • 6e8f1bb81c linking ufG0T0pp properly pfloos 2023-12-03 22:12:41 +0100
  • 857d36ee77 missing file Antoine MARIE 2023-12-03 21:40:28 +0100
  • dac467ede9 Merge branch 'master' of github.com:pfloos/QuAcK Antoine MARIE 2023-12-03 21:07:41 +0100
  • 836e244d69 working toward ufG0F02 Antoine MARIE 2023-12-03 21:07:30 +0100
  • 04c70f18d8 minimal changes in many files pfloos 2023-12-03 18:47:30 +0100
  • 9076855abe OK with ufG0T0pp pfloos 2023-11-30 21:21:05 +0100
  • 66fa14687d moving screening calculation in ufG routines pfloos 2023-11-30 09:21:21 +0100
  • 43d3198381 trying to spin adapt ufG0T0 pfloos 2023-11-29 22:57:50 +0100
  • 55e23a004d OK with ufG0T0pp pfloos 2023-11-29 17:21:36 +0100
  • d8950051e8 working on ufG0T0pp pfloos 2023-11-29 17:16:33 +0100
  • 83c1e8de49 fix bug in sort_ppRPA pfloos 2023-11-29 16:23:49 +0100
  • 19fd073ab9 fix bug in sort_ppRPA pfloos 2023-11-29 16:20:53 +0100
  • 8469a6b91c ufG0T0pp pfloos 2023-11-28 19:15:39 +0100