96 Commits

Author	SHA1	Message	Date
ydamour	547e6e8823	fix csf	2023-01-02 09:28:42 +01:00
Anthony Scemama	4c69fa2010	Fix csf	2022-12-31 12:50:08 +01:00
Anthony Scemama	9ae324001e	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-12-23 18:31:55 +01:00
Anthony Scemama	aab67a1517	Fix warning in CSF:	2022-12-23 18:31:45 +01:00
Anthony Scemama	1529e750ec	Merge pull request #222 from v1j4y/csf_verified ... Fix iand csf	2022-12-20 11:38:21 +01:00
v1j4y	16913557ca	Fixed bugs. Looks like S=1 Nint>1 is also working.	2022-12-19 13:56:27 +01:00
v1j4y	82409885de	Fixed some bugs in generating alphs.	2022-12-19 13:55:20 +01:00
v1j4y	0f600519cb	Fixed bugs in obtain I.	2022-12-19 13:54:34 +01:00
v1j4y	c3c61d4ba1	Removed debug print.	2022-12-19 13:51:55 +01:00
v1j4y	2e0c96fd6b	Fixed bug in calculation of Nsomo_J.	2022-12-16 16:02:00 +01:00
v1j4y	bc69ac42b1	restore dimension of alphsIcfg.	2022-12-16 15:01:13 +01:00
v1j4y	a6e844ad61	Looks like CIS is working.	2022-12-16 13:29:59 +01:00
v1j4y	bb0c3e391c	Fixed act_bitmask.	2022-12-15 18:54:47 +01:00
v1j4y	5622b9790d	Fixed some bugs. Diagonal energy is OK. Some bugs still present.	2022-12-15 17:15:30 +01:00
v1j4y	f291078945	Fixed bug in config CI.	2022-12-10 17:11:19 +01:00
v1j4y	4b3b6300ef	Working on obtain I for alpha.	2022-12-10 11:36:12 +01:00
Anthony Scemama	3839f05ba0	Unused variable	2022-12-07 09:53:48 +01:00
v1j4y	0234e46e1b	Fixed alphalist.	2022-12-04 00:25:15 +01:00
v1j4y	f79ee5faa8	Fixed bugs in p q excitations.	2022-12-02 11:30:05 +01:00
Anthony Scemama	bfc090ff16	Merge dev	2022-11-30 10:18:41 +01:00
vijay	b5774b0a7c	Merge branch 'dev' into csf_verified	2022-11-23 12:13:44 +01:00
v1j4y	57bb5ed4dd	Remove orthoqr csf.	2022-11-23 12:10:22 +01:00
v1j4y	f2f9b9ffd0	Working on csf nint.	2022-11-22 17:56:29 +01:00
v1j4y	1fbbaf58a5	Fix iand for csf.	2022-11-21 17:04:03 +01:00
Anthony Scemama	5da97f2fbb	Fixed merge	2022-11-19 16:16:47 +01:00
Anthony Scemama	1a708bcb81	Merge branch 'dev' into good-dev-tc	2022-11-19 15:26:05 +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	347f716294	Working on fixing n_int.	2022-11-03 15:29:57 +01:00
v1j4y	409aa82373	Doublet also works. Running tests.	2022-09-15 19:18:13 +02:00
v1j4y	4583fa80b0	Fixed bug in AIJ container initialization for doublet.	2022-09-14 23:26:48 +02:00
v1j4y	85db84df23	Triplet seems to be working. Doublet needs work.	2022-09-14 15:07:34 +02:00
v1j4y	bda97b39d6	Working on LAPACK gramSchmidt. Not working with naive dgeqrf.	2022-07-09 09:00:29 +02:00
Abdallah Ammar	d919d6ce7d	forked v	2022-07-05 01:17:43 +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	bb901fcada	Cleaning.	2022-06-17 22:44:34 +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	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	8a141ef25c	Removed debug print.	2022-06-14 11:29:16 +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
v1j4y	394a107e27	Rewrite counting N_CSFs.	2022-06-08 18:06:41 +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