264 Commits

Author	SHA1	Message	Date
pfloos	d1c29af200	fix bug in SRG in U branch	2024-09-11 21:58:25 +02:00
pfloos	d63472bb0b	fix bug in SRG	2024-09-11 21:40:38 +02:00
pfloos	bf77863d6c	QP search for SRG done	2024-09-11 20:35:07 +02:00
pfloos	04a42701e2	working on SRG for GW	2024-09-11 18:41:27 +02:00
pfloos	6a7b0337d9	remove more SRG	2024-09-11 17:59:28 +02:00
pfloos	9f98f7b856	remove SRG-qsGW methods	2024-09-11 17:58:36 +02:00
pfloos	c2d92e2299	UGW_SRG	2024-09-11 17:21:43 +02:00
pfloos	da7bdcd809	fusion SRG into qsGW	2024-09-11 15:09:40 +02:00
pfloos	9ce21a9d2b	Merge branch 'master' of github.com:pfloos/QuAcK	2024-09-11 11:39:13 +02:00
pfloos	eb6f35a799	starting cleaning SRG	2024-09-11 11:39:03 +02:00
Abdallah Ammar	ab4cca296e	fixed openmp bug	2024-09-11 10:51:37 +02:00
Abdallah Ammar	abc74b8ced	opt in RGW_excitation_density	2024-09-11 10:43:07 +02:00
Abdallah Ammar	13d9ce5eda	optimized ppBSE kernels for Davidson	2024-09-11 00:25:42 +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	055fd3712a	karlsruhe XBS version	2024-09-10 14:35:45 +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	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	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
Pierre-Francois Loos	fa69888f48	ppBSE@GW@GHF	2024-09-06 13:47:15 +02:00
Antoine Marie	3111666d15	openMP implementation of the VV block for ppBSE@GF2	2024-09-06 11:26:47 +02:00
pfloos	ede79d9ff4	renaming in GW module	2024-09-03 16:06:09 +02:00
Abdallah Ammar	9d2a6eee0b	udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb	2024-09-01 15:29:33 +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	0b28512edc	fixed small bugs	2024-08-29 14:05:21 +02:00
Abdallah Ammar	c06871a0ff	introduce nBas_MOs in RGW	2024-08-29 00:00:41 +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	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	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
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	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	7a1238669d	stop .dat print in GW	2024-07-03 17:00:12 +02:00
Antoine MARIE	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
pfloos	cea30b737c	start cRHF	2024-04-21 22:29:07 +02:00