897 Commits

Author	SHA1	Message	Date
ydamour	ebd0cf1d9a	vec_to_mat_index	2022-11-08 11:59:02 +01:00
ydamour	14841c5a6f	remove debug	2022-11-08 10:20:59 +01:00
ydamour	d827a909c4	pi.h	2022-11-08 10:15:47 +01:00
ydamour	2aca8aa166	ezfio.cfg	2022-11-07 18:39:54 +01:00
ydamour	cada90b675	update doc 2	2022-11-06 00:40:11 +01:00
ydamour	65202688cc	update doc 1	2022-11-06 00:39:32 +01:00
ydamour	ea73b5de7d	update doc loc	2022-11-05 16:47:00 +01:00
ydamour	700041dfc3	Doc	2022-11-05 16:17:46 +01:00
ydamour	f77d52cbd4	mo_localization file.irp.f	2022-11-05 16:08:36 +01:00
ydamour	833999dfbb	init commit mo_localization	2022-11-05 16:06:39 +01:00
ydamour	25c868f7dc	remove trash	2022-11-05 13:48:50 +01:00
ydamour	d985189ad6	file.irp.f	2022-11-05 13:48:17 +01:00
ydamour	c656d68621	init commit trust region	2022-11-05 13:46:50 +01:00
v1j4y	a1f1b513ed	Remove debug printing and fix compilation issue.	2022-11-03 15:40:05 +01:00
v1j4y	3e44e79be5	Deactive qr also in CFG utils function.	2022-11-03 15:38:05 +01:00
v1j4y	90f78a9b78	Remove QR for CSFs because it does not work.	2022-11-03 15:36:07 +01:00
ydamour	05be0276f0	2 by 2 diag	2022-11-03 14:30:30 +01:00
Anthony Scemama	a1bf11620d	Merge pull request #187 from v1j4y/csf_verified ... CSF-CIPSI with native Sigma-Vector in CFG basis	2022-11-01 17:03:15 +01:00
Anthony Scemama	7ac20eb88c	Merge branch 'master' into dev	2022-11-01 14:26:41 +01:00
Anthony Scemama	d387ee549a	Fix compilation with gfortran	2022-11-01 10:21:36 +01:00
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	71693637b6	Fix normalization in qp_edit	2022-09-15 18:12:27 +02:00
Anthony Scemama	1727f547f7	Fix normalization in qp_edit	2022-09-15 18:12:06 +02:00
Anthony Scemama	4ebe39aaa5	Merge branch 'dev' into csf_verified	2022-09-15 11:06:02 +02:00
v1j4y	4583fa80b0	Fixed bug in AIJ container initialization for doublet.	2022-09-14 23:26:48 +02:00
Anthony Scemama	d4dc02363e	Introducing slowly shells in basis	2022-09-14 18:25:11 +02:00
v1j4y	85db84df23	Triplet seems to be working. Doublet needs work.	2022-09-14 15:07:34 +02:00
Anthony Scemama	c8109a1f51	Fixing tests	2022-08-29 15:45:09 +02:00
Anthony Scemama	8dc2e3f5ff	Fixing tests	2022-08-29 15:34:48 +02:00
Anthony Scemama	d7424f50df	Fixing tests	2022-08-29 15:32:36 +02:00
Anthony Scemama	058cf26ae4	Update test values	2022-08-29 15:31:05 +02:00
Anthony Scemama	0a254628e5	Update test values	2022-08-29 15:31:05 +02:00
Anthony Scemama	121799148f	Fixed Dsyev failed with CSF	2022-08-29 15:21:10 +02:00
v1j4y	bda97b39d6	Working on LAPACK gramSchmidt. Not working with naive dgeqrf.	2022-07-09 09:00:29 +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
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
v1j4y	a6859c072b	Working on frozen core for CFG-CI.	2022-06-17 11:05:27 +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