66 Commits

Author	SHA1	Message	Date
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
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
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
v1j4y	9b8ee6dd2d	Open-Shell CSF: Fix bug in build csftree.	2022-06-06 14:08:34 +02:00
v1j4y	4ccaa8f695	Open-Shell CSF: Fix bug in getbftodetfunction.	2022-06-06 13:41:29 +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
ydamour	bda8951042	remove print	2022-03-24 16:18:51 +01:00
ydamour	8a759e6a94	csf remove do while loops	2022-03-24 16:14:31 +01:00
ydamour	22b28fc774	csf fix segfault	2022-03-22 10:49:39 +01:00
Anthony Scemama	3d63d39df8	Merge pull request #189 from QuantumPackage/cleaning_dft ... frozen core unset	2022-03-07 16:41:35 +01:00
v1j4y	c6acad0b0a	Trying to fix csf.	2022-02-08 00:01:08 +01:00
Anthony Scemama	7770e4df58	Fixing CSF	2022-02-07 23:34:09 +01:00
Anthony Scemama	64d80fd273	Fix CSF	2022-02-07 11:02:54 +01:00
Anthony Scemama	753399f40c	Fix CSF	2022-02-07 10:58:57 +01:00
v1j4y	c0178a11ea	Working on csf sigma vector verification.	2022-02-04 16:27:06 +01:00
Anthony Scemama	d428b721b2	FIxed bug in CSF	2022-02-04 11:09:33 +01:00
Anthony Scemama	dc42b639af	Minor changes	2022-01-28 20:50:10 +01:00
Emmanuel Giner	188ccf0d06	removed bug in subroutine of dav_general_mat	2022-01-20 20:10:50 +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
Anthony Scemama	3d3751fc78	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2021-11-29 10:06:43 +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
vijay gopal chilkuri	9875c8ce11	Fix for Floating-point exceptio during the calculation of Ncsf	2021-07-28 07:44:08 +02:00
Anthony Scemama	5577334c17	Fix C99	2021-06-16 12:21:27 +02:00
Anthony Scemama	e751901fa8	Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)	2021-06-01 10:35:33 +02:00
vijay gopal chilkuri	d584862f09	Remove debug print.	2021-06-01 10:05:18 +05:30
vijay gopal chilkuri	d174a1f7cc	Fixed and verfied bug in n_CSF for Benzene singlet. #158	2021-05-31 23:45:05 +05:30