1089 Commits

Author	SHA1	Message	Date
Abdallah Ammar	abc74b8ced	opt in RGW_excitation_density	2024-09-11 10:43:07 +02:00
pfloos	c1107474ff	more cleaning	2024-09-11 10:13:11 +02:00
Abdallah Ammar	f04ea269da	more optim in BSE (davidson) kernels	2024-09-11 09:51:07 +02:00
Abdallah Ammar	ee2fa09dda	optimized ppBSE kernels for Davidson: ispin = 2 + ERI access improv	2024-09-11 01:36:42 +02:00
Abdallah Ammar	0deffa8638	Merge branch 'master' of https://github.com/pfloos/QuAcK	2024-09-11 00:25:47 +02:00
Abdallah Ammar	13d9ce5eda	optimized ppBSE kernels for Davidson	2024-09-11 00:25:42 +02:00
Pierre-Francois Loos	34fba9ed9c	remove RMP3	2024-09-10 17:08:16 +02:00
Pierre-Francois Loos	66c59f85a1	remove unnecessary code in AOtoMO	2024-09-10 17:05:03 +02:00
Pierre-Francois Loos	ba54a465a7	Merge branch 'master' of github.com:pfloos/QuAcK	2024-09-10 16:44:05 +02:00
Pierre-Francois Loos	66dfcd6ae7	move orthogonalization matrix	2024-09-10 16:43:58 +02:00
Abdallah Ammar	4f24625c9d	Merge branch 'master' of https://github.com/pfloos/QuAcK	2024-09-10 16:27:52 +02:00
Abdallah Ammar	0d8601d0e2	Davidson refact + add BSEpp@GW kernels (naive version)	2024-09-10 16:27:49 +02:00
Pierre-Francois Loos	d55584295d	more cleanup (dity up)	2024-09-10 15:11:06 +02:00
Pierre-Francois Loos	e01b6bedd1	Merge branch 'master' of github.com:pfloos/QuAcK	2024-09-10 14:35:52 +02:00
Pierre-Francois Loos	055fd3712a	karlsruhe XBS version	2024-09-10 14:35:45 +02:00
Abdallah Ammar	33439ca350	Merge branch 'master' of https://github.com/pfloos/QuAcK	2024-09-10 10:13:55 +02:00
Abdallah Ammar	bb337206eb	refactoring in Davidson	2024-09-10 10:13:50 +02:00
Pierre-Francois Loos	826d80d594	more cleanup	2024-09-10 09:40:22 +02:00
Pierre-Francois Loos	65ba14706c	cleanup in RG0W0	2024-09-10 09:34:46 +02:00
pfloos	e2617c1113	debugging AC@BSE	2024-09-09 20:49:35 +02:00
pfloos	0cbd4fb10f	create G routines and remove duplicated code	2024-09-08 17:23:23 +02:00
pfloos	b6652240d3	GG0T0pp	2024-09-08 17:15:27 +02:00
pfloos	d5a396200e	remove redundant code	2024-09-08 16:19:03 +02:00
Abdallah Ammar	8c01e47080	reduce lines to <= 132 char	2024-09-08 16:11:34 +02:00
Abdallah Ammar	9e5c2c629f	rm olympe by default	2024-09-07 14:02:43 +02:00
Abdallah Ammar	3142c59066	Merge branch 'master' of https://github.com/pfloos/QuAcK	2024-09-07 13:59:20 +02:00
Abdallah Ammar	178cf40214	added Davidson for ppLR_RG0T0pp	2024-09-07 13:59:15 +02:00
pfloos	f85bd15e03	creating new routines gor G branch in RPA, LR, GF and GW	2024-09-06 22:14:51 +02:00
pfloos	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
pfloos	4ca7fff02f	renaming in GT	2024-09-03 16:44:57 +02:00
pfloos	85393db27f	renaming in GF module	2024-09-03 16:28:18 +02:00
pfloos	ede79d9ff4	renaming in GW module	2024-09-03 16:06:09 +02:00
pfloos	c05432416e	pCCD	2024-09-03 15:00:50 +02:00
pfloos	bbbf50e146	ok with pCCD for now	2024-09-03 11:39:57 +02:00
pfloos	4cfe6ddb39	ok with pCCD for now	2024-09-03 11:35:21 +02:00
pfloos	348577f72a	debug OO-pCCD	2024-09-03 10:59:54 +02:00
pfloos	6a829f0cad	creating routines for pCCD	2024-09-03 09:03:17 +02:00
pfloos	6a6078ac7e	passing Fock matrix and others in G branch	2024-09-02 22:39:00 +02:00
pfloos	a90e6203ec	passing Fock matrix and others in U branch	2024-09-02 22:35:46 +02:00
pfloos	fda6a45276	passing Fock matrix and others in R branch	2024-09-02 22:18:53 +02:00
pfloos	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
pfloos	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
pfloos	7643ef3c2f	debug grad and code hessian in pccd	2024-08-18 22:44:58 +02:00
pfloos	68826076cc	implement energy and gradient in pCCD	2024-08-18 16:00:46 +02:00
pfloos	42565f95f1	implement 1RDM and 2RDM for pCCD	2024-08-16 19:05:11 +02:00
Antoine MARIE	0283032a52	saving working in static ppBSE@GF2	2024-07-11 09:51:44 +02:00
Antoine MARIE	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