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Author	SHA1	Message	Date
eginer	eb4d6f254f	added Abdallah's non hermit davidson	2022-06-29 17:44:04 +02:00
Anthony Scemama	0e6ebdc5a2	Better handling of normf=1	2022-06-29 15:43:35 +02:00
Anthony Scemama	b1c91c205b	Better handling of normf=1	2022-06-29 15:38:03 +02:00
Anthony Scemama	f629fc993e	Fix normf=1 problem with gamess conversion	2022-06-29 15:25:19 +02:00
Anthony Scemama	0407def678	dummy args in ocaml	2022-06-22 23:19:18 +02:00
v1j4y	0394865bf6	Added timings.	2022-06-21 11:36:43 +02:00
v1j4y	2e9f539827	Fixed some bugs for S>0.	2022-06-20 19:55:44 +02:00
v1j4y	350067b5b3	S>0 runs. Need to check energy.	2022-06-18 17:31:44 +02:00
Anthony Scemama	f1a9a22399	Improved truncate_wf	2022-06-18 15:54:59 +02:00
v1j4y	e27a2f4f18	Working on S > 0.	2022-06-18 12:24:30 +02:00
Anthony Scemama	a0949cba45	Better error handling on ocaml	2022-06-18 12:09:38 +02:00
v1j4y	bb901fcada	Cleaning.	2022-06-17 22:44:34 +02:00
v1j4y	651b99b431	Removed debug allocate.	2022-06-17 22:43:16 +02:00
v1j4y	72a762c8e3	Frozen core is working !. Some cleaning in sigma-vector.	2022-06-17 22:41:20 +02:00
v1j4y	92be856e50	Frozen core is working.	2022-06-17 22:05:54 +02:00
eginer	d597033ef5	Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft	2022-06-17 15:04:52 +02:00
eginer	a407d7e156	added test_ueg_self_contained.irp.f	2022-06-17 15:04:32 +02:00
v1j4y	a6859c072b	Working on frozen core for CFG-CI.	2022-06-17 11:05:27 +02:00
Anthony Scemama	bd719b72af	Update README.md ... New logo and European funding in readme	2022-06-16 17:15:28 +02:00
eginer	e99e976c22	added pbe_ueg_self_contained.irp.f	2022-06-15 19:39:01 +02:00
v1j4y	4064243da3	Update davidson guess for cfg.	2022-06-14 21:42:08 +02:00
vijay	8ba4afe455	Merge branch 'dev' into csf_verified	2022-06-14 18:40:04 +02:00
v1j4y	e3940ae294	Update qp2-dependencies.	2022-06-14 18:39:03 +02:00
Anthony Scemama	d11b7365cb	Update itermax with CSF	2022-06-14 18:15:53 +02:00
Anthony Scemama	f093592124	Update guess in CISD	2022-06-14 18:10:32 +02:00
Anthony Scemama	cc7943f393	Update qp2-dependencies	2022-06-14 16:19:14 +02:00
v1j4y	14a0ff375a	Added missing file.	2022-06-14 12:51:35 +02:00
v1j4y	da9f676513	Fixed typo.	2022-06-14 11:34:37 +02:00
v1j4y	7e394e4a01	Removed debug print.	2022-06-14 11:32:26 +02:00
v1j4y	63e617221c	Added new file with CFG based sigma-vector.	2022-06-14 11:30:07 +02:00
v1j4y	6592f35daf	Activated cfg based davidson.	2022-06-14 11:29:41 +02:00
v1j4y	8a141ef25c	Removed debug print.	2022-06-14 11:29:16 +02:00
v1j4y	566a56d22f	Improved guess for csf davidson.	2022-06-14 11:29:02 +02:00
v1j4y	221b712854	Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified	2022-06-14 00:10:15 +02:00
v1j4y	fddf6b7957	Sigma-vector works for multiple roots.	2022-06-14 00:09:49 +02:00
vijay	872ed7f283	Merge branch 'dev' into csf_verified	2022-06-13 16:27:30 +02:00
v1j4y	9b8a1f5a9e	Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.	2022-06-13 16:21:08 +02:00
Anthony Scemama	31572fddc3	Prepared CFG H.Psi for Vijay	2022-06-10 14:28:55 +02:00
Anthony Scemama	bc8a41fc6b	Merge pull request #208 from v1j4y/csf_openshell ... CSF-CI Open-Shell debugging	2022-06-10 13:46:11 +02:00
Anthony Scemama	389db7b4cb	Fixed max memory detection	2022-06-10 12:11:08 +02:00
v1j4y	394a107e27	Rewrite counting N_CSFs.	2022-06-08 18:06:41 +02:00
Anthony Scemama	cea413b00a	3-point extrapolation in tests	2022-06-08 17:57:15 +02:00
v1j4y	6d48611edf	Cleaning of sigma-vector file.	2022-06-08 12:08:44 +02:00
Anthony Scemama	6861cea2ac	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
Anthony Scemama	60c0f6216a	Update tests	2022-06-08 07:48:58 +02:00
v1j4y	a3200652ce	Debugging sigma-vector.	2022-06-06 21:40:53 +02:00
v1j4y	1c41bfdd17	Sigma-vector seems to be working.	2022-06-06 17:29:18 +02:00
v1j4y	48e48fbf16	Updated binary search and added cfg_somo_min.	2022-06-06 17:28:48 +02:00
v1j4y	abe662757e	Added bug fixes for open-shell.	2022-06-06 17:27:57 +02:00
v1j4y	e06ab2fd05	Open-Shell CSF: Fix bug in convertCSFtoDetBasis.	2022-06-06 15:23:25 +02:00