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Author	SHA1	Message	Date
Anthony Scemama	41f9c8ea6b	Fixed OpenMP bug in selection (slave_large)	2021-12-08 01:47:18 +01:00
Anthony Scemama	dc43924aa6	Cleaning	2021-12-07 22:53:28 +01:00
Anthony Scemama	13eee57e67	Update for TREXIOv2	2021-12-07 19:30:32 +01:00
Anthony Scemama	3b3f7a7de9	Added truncate_wf	2021-12-05 22:45:50 +01:00
Anthony Scemama	fc7c8313e3	Fixed bug in det-csf provider	2021-12-03 15:30:31 +01:00
Anthony Scemama	bd6ccc6b92	Added psi_csf_coef	2021-12-03 14:49:17 +01:00
FiletoRodriguez	8c52190648	added src/tools/save_natorb_no_ref.irp.f	2021-11-30 15:35:19 +01:00
Anthony Scemama	82d1ca035e	Removed set_max_act flags	2021-11-29 10:43:14 +01:00
Anthony Scemama	4318b0a04b	OpenMP nested merged	2021-11-29 10:39:34 +01:00
Anthony Scemama	3d3751fc78	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2021-11-29 10:06:43 +01:00
Anthony Scemama	ba51208ac2	Merge pull request #179 from Ydrnan/master ... OpenMP nested	2021-11-29 10:06:07 +01:00
Anthony Scemama	691d8957dc	Changed ci_threshold into save_threshold	2021-11-26 12:50:26 +01:00
Anthony Scemama	fbfcc98f41	Added save_wavefunction_truncated(ci_threshold)	2021-11-25 14:46:20 +01:00
ydamour	b16edd29e7	fixed error	2021-11-25 10:28:44 +01:00
ydamour	7fcd03b911	comments	2021-11-23 15:00:54 +01:00
ydamour	adc94fcb29	script to automatically add the omp irpf90 flags	2021-11-23 14:55:37 +01:00
ydamour	082b32b24f	remove comments	2021-11-23 10:33:37 +01:00
ydamour	c93938e443	remove test omp compilation flag	2021-11-19 23:53:20 +01:00
ydamour	991c198220	davidson with IRPF90 flags for multiple levels omp	2021-11-19 22:53:05 +01:00
ydamour	0a4aec9f5e	script test, omp flag	2021-11-19 22:39:59 +01:00
ydamour	62cb153126	cleaner test version	2021-11-19 12:01:37 +01:00
ydamour	d997b807e4	update errror message	2021-11-19 11:06:26 +01:00
ydamour	f260f62825	update	2021-11-19 09:58:54 +01:00
ydamour	612f5a5e9c	add a test to check if omp works on multiple levels	2021-11-19 09:57:04 +01:00
ydamour	243315ae7c	TEST, file has to be removed after	2021-11-18 14:55:17 +01:00
ydamour	d521bfaa6f	test comp flags	2021-11-18 14:54:34 +01:00
Anthony Scemama	c6ce316e37	Release notes	2021-11-18 09:26:57 +01:00
ydamour	3d478029e8	test intel bug	2021-11-18 09:20:03 +01:00
Anthony Scemama	924dd3a65b	Merge pull request #178 from QuantumPackage/dev ... Dev	2021-11-18 09:10:13 +01:00
Anthony Scemama	14d69c1cdd	Merge branch 'master' into dev	2021-11-18 09:06:00 +01:00
Anthony Scemama	d6542e62a3	Fix floating-point exception	2021-11-17 09:02:26 +01:00
Anthony Scemama	a5fdccfb97	Portability	2021-11-17 00:47:36 +01:00
Anthony Scemama	1b6fb2e607	More portable install script	2021-11-16 23:35:30 +01:00
Anthony Scemama	7edfd4e326	Fixed previous commit	2021-11-16 23:12:13 +01:00
Anthony Scemama	b8c9836b74	Updated f77zmq	2021-11-16 19:22:54 +01:00
FiletoRodriguez	5b67fbd810	Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft	2021-11-09 15:48:58 +01:00
FiletoRodriguez	af169a4e3c	Added grad_rho	2021-11-09 15:48:49 +01:00
Emmanuel Giner	bb5becf120	removed stupid assert	2021-11-05 15:17:39 +01:00
Emmanuel Giner	18bb5ee917	added davidson for diagonal dress	2021-10-29 11:44:37 +02:00
Emmanuel Giner	b195699050	added H_matrix_diag_all_dets	2021-10-28 15:19:45 +02:00
Emmanuel Giner	fccd7e2d1a	reput the sort.irp.f	2021-10-26 20:49:48 +02:00
Emmanuel Giner	1f0c48023d	dav_double_dress_ext_rout.irp.f	2021-10-26 19:11:04 +02:00
Emmanuel Giner	699f655b89	added int grad	2021-10-25 10:35:22 +02:00
Fileto Rodriguez	416cd45d7a	added mu of r grad_rho	2021-10-22 12:18:01 +02:00
Emmanuel Giner	8a7d6444ab	removed some stuffs to clean the CIPSI module	2021-10-18 08:56:25 +02:00
Anthony Scemama	b697c98e5a	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2021-10-12 16:01:45 +02:00
Anthony Scemama	fa4cb043ee	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2021-10-12 16:01:27 +02:00
Anthony Scemama	b5da98c415	Add ao_first_of_shell for trexio	2021-10-12 16:01:16 +02:00
Anthony Scemama	23e8789df6	Update occ_num in qp_convert_output_to_ezfio	2021-10-12 15:55:44 +02:00
Emmanuel Giner	2125cd69ab	added mu(rsc)	2021-10-07 23:05:43 +02:00