116 Commits

Author	SHA1	Message	Date
Anthony Scemama	1a708bcb81	Merge branch 'dev' into good-dev-tc	2022-11-19 15:26:05 +01:00
eginer	d09e3e7308	minor modifs to merge	2022-09-30 16:22:18 +02:00
eginer	49acd2e2bf	merged with Abdallah	2022-09-30 15:27:43 +02:00
Anthony Scemama	2a99a0709a	Merge pull request #209 from QuantumPackage/dev ... Dev	2022-09-29 14:35:01 +02:00
eginer	8788e46049	added test in dav_non_hermit dav	2022-09-26 11:41:55 +02:00
v1j4y	7618a9202b	All tests are passing for N_Int == 1.	2022-09-15 21:41:10 +02:00
v1j4y	94253c2d36	Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified	2022-09-15 19:18:28 +02:00
v1j4y	409aa82373	Doublet also works. Running tests.	2022-09-15 19:18:13 +02:00
Anthony Scemama	4ebe39aaa5	Merge branch 'dev' into csf_verified	2022-09-15 11:06:02 +02:00
v1j4y	85db84df23	Triplet seems to be working. Doublet needs work.	2022-09-14 15:07:34 +02:00
AbdAmmar	e1739ecd35	dressing excited states: ok	2022-09-09 10:22:59 +02:00
AbdAmmar	40cb9e6f35	NEED dav ok	2022-09-07 15:54:47 +02:00
AbdAmmar	4665357587	dav_general NEED ok	2022-09-07 15:38:07 +02:00
AbdAmmar	089b9eb18a	dressing multi states	2022-09-07 15:03:13 +02:00
Anthony Scemama	121799148f	Fixed Dsyev failed with CSF	2022-08-29 15:21:10 +02:00
eginer	4f610a49d6	Merge branch 'dev' into cleaning_dft	2022-07-06 13:49:31 +02:00
Abdallah Ammar	d919d6ce7d	forked v	2022-07-05 01:17:43 +02:00
eginer	17d20c6880	removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0	2022-06-30 18:02:04 +02:00
eginer	25201fc4be	added Abdallah's non hermit davidson	2022-06-29 17:46:27 +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
v1j4y	e27a2f4f18	Working on S > 0.	2022-06-18 12:24:30 +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
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
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
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	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
v1j4y	6d48611edf	Cleaning of sigma-vector file.	2022-06-08 12:08:44 +02:00
v1j4y	a3200652ce	Debugging sigma-vector.	2022-06-06 21:40:53 +02:00
Anthony Scemama	a52a084f58	Revert "Replaces psi_det_size by N_det" ... This reverts commit 6224e449ca.	2022-05-25 13:35:45 +02:00
Anthony Scemama	6224e449ca	Replaces psi_det_size by N_det	2022-05-12 14:28:25 +02:00
Anthony Scemama	cef2ab8a91	Accelerated PT2	2022-03-08 11:24:17 +01:00
v1j4y	c0178a11ea	Working on csf sigma vector verification.	2022-02-04 16:27:06 +01:00
Anthony Scemama	27ef2ff39f	Fix Davidson	2022-02-04 15:01:08 +01:00
Anthony Scemama	d428b721b2	FIxed bug in CSF	2022-02-04 11:09:33 +01:00
Anthony Scemama	d84e3fa236	Dressed davidson with CSF	2022-01-28 20:16:01 +01:00
Emmanuel Giner	043543bc15	merged the threshold_sav	2021-12-17 18:32:35 +01:00
Anthony Scemama	4318b0a04b	OpenMP nested merged	2021-11-29 10:39:34 +01:00
ydamour	991c198220	davidson with IRPF90 flags for multiple levels omp	2021-11-19 22:53:05 +01:00