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mirror of https://github.com/pfloos/quack synced 2024-10-31 03:03:49 +01:00
Commit Graph

1061 Commits

Author SHA1 Message Date
27f14363c7 phGLR subroutines 2024-09-06 21:35:42 +02:00
Antoine Marie
b9da29a020 openmp in ppbse@gf2 2024-09-06 20:54:12 +02:00
Antoine Marie
4134aadac5 fixed ppBSE@GF2, still need to add openMP on loops 2024-09-06 20:40:54 +02:00
Pierre-Francois Loos
cd25d07f6f ebugging GF2 ppBSE spin adaptation 2024-09-06 16:16:16 +02:00
Pierre-Francois Loos
c9a269cbb6 ppBSE@GF2@GHF 2024-09-06 15:54:24 +02:00
Antoine Marie
07a625d854 Merge branch 'master' of github.com:pfloos/QuAcK 2024-09-06 15:22:51 +02:00
Pierre-Francois Loos
fa69888f48 ppBSE@GW@GHF 2024-09-06 13:47:15 +02:00
Antoine Marie
95a7372e2f rename BSE files in GF2 2024-09-06 11:50:43 +02:00
Antoine Marie
3111666d15 openMP implementation of the VV block for ppBSE@GF2 2024-09-06 11:26:47 +02:00
Pierre-Francois Loos
2fd6158722 small print again 2024-09-04 16:17:44 +02:00
Pierre-Francois Loos
4d022994c9 small print 2024-09-04 16:16:29 +02:00
Abdallah Ammar
4a6b95aac7 added local svd 2024-09-04 08:22:03 +02:00
4ca7fff02f renaming in GT 2024-09-03 16:44:57 +02:00
85393db27f renaming in GF module 2024-09-03 16:28:18 +02:00
ede79d9ff4 renaming in GW module 2024-09-03 16:06:09 +02:00
c05432416e pCCD 2024-09-03 15:00:50 +02:00
bbbf50e146 ok with pCCD for now 2024-09-03 11:39:57 +02:00
4cfe6ddb39 ok with pCCD for now 2024-09-03 11:35:21 +02:00
348577f72a debug OO-pCCD 2024-09-03 10:59:54 +02:00
6a829f0cad creating routines for pCCD 2024-09-03 09:03:17 +02:00
6a6078ac7e passing Fock matrix and others in G branch 2024-09-02 22:39:00 +02:00
a90e6203ec passing Fock matrix and others in U branch 2024-09-02 22:35:46 +02:00
fda6a45276 passing Fock matrix and others in R branch 2024-09-02 22:18:53 +02:00
0f9846b4f2 clean up format 2024-09-01 21:42:10 +02:00
Abdallah Ammar
9d2a6eee0b udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb 2024-09-01 15:29:33 +02:00
Abdallah Ammar
4d8adcd6a2 fixed bug in RMP call 2024-09-01 15:07:01 +02:00
Abdallah Ammar
20875a51a4 fixed conf in pCCD 2024-09-01 14:33:36 +02:00
Abdallah Ammar
5925fb73bc RHF in nOrb representation has been tested 2024-09-01 13:50:29 +02:00
Abdallah Ammar
294ff753ac few modifs 2024-08-31 13:30:34 +02:00
Abdallah Ammar
2c312cfc57 v0 of FeatherBench 2024-08-30 20:15:39 +02:00
AbdAmmar
2ca8557cb3
Merge pull request #8 from pfloos/master
impose biorthogonality in GT to be able to generate reference values for benchmarking
2024-08-30 19:29:20 +02:00
AbdAmmar
eb6e0bcc02 added non-sym diag with biorthog condition 2024-08-30 19:10:54 +02:00
Pierre-Francois Loos
08bf6632df saving work in pCCD 2024-08-30 16:26:59 +02:00
9910e6e889 working on pCCD 2024-08-29 19:21:25 +02:00
Abdallah Ammar
8d7fb2a292 few modifs in QuAck tests 2024-08-29 15:19:16 +02:00
Abdallah Ammar
0b28512edc fixed small bugs 2024-08-29 14:05:21 +02:00
Abdallah Ammar
c25e934e8b introduce nBas_MOs in RGT 2024-08-29 00:47:12 +02:00
Abdallah Ammar
c06871a0ff introduce nBas_MOs in RGW 2024-08-29 00:00:41 +02:00
Abdallah Ammar
0366561ce3 introduce nBas_MOs in RGF 2024-08-28 21:11:05 +02:00
Abdallah Ammar
d7403a946b introduce nBas_MOs in RCI 2024-08-28 20:01:24 +02:00
Abdallah Ammar
e91ef9dfeb introduce nBas_MOs in RCC 2024-08-28 19:52:07 +02:00
Abdallah Ammar
a4eb01b589 introduce nBas_MOs in RHF_search 2024-08-28 19:22:06 +02:00
Abdallah Ammar
56db8456b9 introduce nBas_MOs in AOtoMO_ERI_RHF 2024-08-28 18:59:55 +02:00
Abdallah Ammar
d823cdcd20 introduce nBas_MOs in ROHF 2024-08-28 18:39:51 +02:00
Abdallah Ammar
de867f2b54 introduce nBas_MOs in RHF 2024-08-28 17:27:46 +02:00
Abdallah Ammar
567e77dd4a ERI dat -> binary 2024-08-28 15:07:20 +02:00
Abdallah Ammar
368cd7adf9 OpenMP for tmp_m in GW_ppBSE_static_kernel_C 2024-08-22 18:35:17 +02:00
Abdallah Ammar
675fc77acc rm timing 2024-08-22 18:27:52 +02:00
Abdallah Ammar
adf05c13ee OpenMP -> DGEMM in GW_ppBSE_static_kernel_C, ispin=1,2 2024-08-22 18:15:47 +02:00
Abdallah Ammar
14e95287f6 OpenMP in ppLR_C for ispin = 1 2024-08-22 18:15:11 +02:00
Abdallah Ammar
8e26c35826 added Olympe comf 2024-08-22 16:48:15 +02:00
Abdallah Ammar
af65a4d69c GW_ppBSE_static_kernel_C for ispin = 2 2024-08-22 16:44:16 +02:00
Abdallah Ammar
bb4729192e GW_ppBSE_static_kernel_C for ispin = 1 2024-08-22 15:23:08 +02:00
Abdallah Ammar
992e3dff4b optim in AdAt 2024-08-21 13:51:12 +02:00
Abdallah Ammar
a1786b2ade rm print ispin 2024-08-21 09:13:25 +02:00
Abdallah Ammar
8e6b5ed103 rm print ispin 2024-08-21 09:12:22 +02:00
Abdallah Ammar
5a738f00b9 OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density 2024-08-21 09:06:00 +02:00
Abdallah Ammar
4fadf5c1bb OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density 2024-08-21 09:03:40 +02:00
Abdallah Ammar
c9fa0470aa rm time printing 2024-08-19 19:32:33 +02:00
Abdallah Ammar
635e7ae457 rho1 & rho2: use DGEMM instead of OpenMP 2024-08-19 19:22:37 +02:00
Abdallah Ammar
50bfb261ca add OpenMP + Collapse 2024-08-19 18:44:03 +02:00
Abdallah Ammar
989bd99f17 saving tmp 2024-08-19 18:11:39 +02:00
7643ef3c2f debug grad and code hessian in pccd 2024-08-18 22:44:58 +02:00
68826076cc implement energy and gradient in pCCD 2024-08-18 16:00:46 +02:00
42565f95f1 implement 1RDM and 2RDM for pCCD 2024-08-16 19:05:11 +02:00
0283032a52 saving working in static ppBSE@GF2 2024-07-11 09:51:44 +02:00
74149ca15b saving work 2024-07-04 15:32:38 +02:00
Pierre-Francois Loos
a972877eac looking for wrong sign 2024-07-04 14:11:04 +02:00
Pierre-Francois Loos
719de655cc saving work in ppBSE 2024-07-04 13:59:06 +02:00
Pierre-Francois Loos
6caba52805 working on dBSE beyond TDA 2024-07-04 13:21:45 +02:00
Pierre-Francois Loos
8db4d285f7 ppBSE2 beyond TDA 2024-07-04 11:22:41 +02:00
Pierre-Francois Loos
2a668b4d40 pp-dBSE beyond TDA 2024-07-04 10:41:57 +02:00
Antoine Marie
38a83e4a1d change one print in ppLR to allow for more decimals 2024-07-03 17:06:54 +02:00
7a1238669d stop .dat print in GW 2024-07-03 17:00:12 +02:00
Antoine Marie
e671874b5a comment old print in pprpa 2024-07-03 16:48:39 +02:00
6a7e7fb602 debug TDAppBSEDynamicGW 2024-07-03 16:43:41 +02:00
Pierre-Francois Loos
5c5c1aa6d6 modifs with antoine 2024-07-02 14:41:12 +02:00
Pierre-Francois Loos
a2a63862c1 saving cRHF 2024-04-22 15:59:02 +02:00
Pierre-Francois Loos
7e633ed6da CAP integrals 2024-04-22 15:35:15 +02:00
6a00d176df start cRHF 2024-04-21 22:29:18 +02:00
cea30b737c start cRHF 2024-04-21 22:29:07 +02:00
1e06c7eb45 ok with GW+C 2024-02-21 21:57:48 +01:00
c055cd8521 fix bug in GW+C 2024-02-21 20:55:10 +01:00
Pierre-Francois Loos
4f07be96f7 RGWC 2024-02-21 17:49:43 +01:00
Pierre-Francois Loos
6cff335591 debugging GW+C 2024-02-21 16:32:13 +01:00
6027b12ce2 GW+C 2024-02-19 14:08:50 +01:00
940544b16f save GWC 2024-02-08 23:04:27 +01:00
a40b49fe9e samll modifs in GW+C 2024-02-08 19:21:29 +01:00
Pierre-Francois Loos
0e974dcfdb clean up RGWC 2024-02-08 16:42:44 +01:00
Pierre-Francois Loos
959cc22535 fix GW+C 2024-02-02 17:23:26 +01:00
5b704e91ea small changes in cumulant 2024-01-31 23:15:13 +01:00
990cf8462b cleaning up GW+C 2024-01-30 12:06:21 +01:00
437c5d19c1 remove useless routine 2024-01-30 10:16:42 +01:00
5562c341f6 fix GW+C spectral function 2024-01-29 23:01:10 +01:00
6680cc84dd GW+C spectral function 2024-01-29 17:20:57 +01:00
c2fc694fdb GW spectal function 2024-01-29 15:23:34 +01:00
7f4268a185 GW_ImSigC.f90 2024-01-29 15:19:30 +01:00
a1286af824 additional geometries 2024-01-18 22:31:16 +01:00
ff14632ddc add GW+C in evGW 2024-01-18 17:38:05 +01:00
26afce35ca adding SRG-qsGW+C 2024-01-18 12:04:34 +01:00