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Author	SHA1	Message	Date
v1j4y	6f86f05e7f	Removed test code.	2022-12-19 13:53:55 +01:00
v1j4y	c3c61d4ba1	Removed debug print.	2022-12-19 13:51:55 +01:00
Anthony Scemama	24e813c48b	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-12-17 03:19:01 +01:00
Anthony Scemama	feb55d1e66	Fixed LIB	2022-12-17 03:18:58 +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
eginer	3f0326e6c2	fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f	2022-12-16 00:05:51 +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
eginer	0b7c5fcb97	trying to optimize the most intensive part	2022-12-14 18:47:32 +01:00
eginer	a34653b5d1	improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test	2022-12-13 18:40:37 +01:00
eginer	23ec3ba18a	trying to prune grid points per AO couples	2022-12-12 16:49:31 +01:00
eginer	ce79917152	gain a factor 27 on tc_scf	2022-12-10 17:40:17 +01:00
v1j4y	f291078945	Fixed bug in config CI.	2022-12-10 17:11:19 +01:00
eginer	5358bd9a61	working on the grad squared	2022-12-10 15:23:50 +01:00
AbdAmmar	441ed8ee6b	Merge pull request #4 from eginer/dev ... Dev	2022-12-10 14:20:46 +01:00
AbdAmmar	d731e31934	fixed bug in vectorized integ	2022-12-10 14:14:45 +01:00
v1j4y	4b3b6300ef	Working on obtain I for alpha.	2022-12-10 11:36:12 +01:00
Peter Reinhardt	5dcf28bb3a	Added ordering of psi_det_sorted_bit	2022-12-09 20:06:27 +01:00
eginer	ee987554e7	minor modifs	2022-12-09 18:29:52 +01:00
eginer	7578ce3450	added test_int.irp.f	2022-12-09 18:19:10 +01:00
eginer	0f64565cc8	some conflicts fixed	2022-12-08 17:49:28 +01:00
Emmanuel Giner	2e94a6b1d8	Merge pull request #1 from AbdAmmar/good-dev-tc ... Good dev tc	2022-12-08 17:46:30 +01:00
eginer	7ce04cdd6a	minor modifs	2022-12-08 17:44:40 +01:00
Anthony Scemama	adac3d69c2	Merge pull request #227 from Ydrnan/qp2_add ... typo doc rohf	2022-12-08 16:13:50 +01:00
ydamour	e9e829daa3	typo doc rohf	2022-12-08 15:51:44 +01:00
AbdAmmar	06a2f32b1d	fixed bugs + cleaning in TC-SCF DIIS	2022-12-08 00:35:40 +01:00
Anthony Scemama	050ee3af5d	Revert sort from C quicksort	2022-12-07 18:19:38 +01:00
Anthony Scemama	d5fb21fe12	Merge pull request #225 from AbdAmmar/good-dev-tc ... Good dev tc	2022-12-07 18:16:58 +01:00
AbdAmmar	f2c3c72978	v0 of DIIS & level shift	2022-12-07 11:26:34 +01:00
Anthony Scemama	3839f05ba0	Unused variable	2022-12-07 09:53:48 +01:00
eginer	5bd7b7ca6b	added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f	2022-12-05 12:49:38 +01:00
AbdAmmar	f6f1ca5fa4	opt-cg fixed bug	2022-12-05 01:30:37 +01:00
AbdAmmar	07c82cc7be	fixed bug opt-GTOs	2022-12-05 00:31:24 +01:00
AbdAmmar	d889e67146	opt-g added	2022-12-05 00:08:00 +01:00
v1j4y	0234e46e1b	Fixed alphalist.	2022-12-04 00:25:15 +01:00
eginer	354ba6cb28	working on test_int in tc_scf	2022-12-02 18:35:03 +01:00
Anthony Scemama	f274641c2a	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-12-02 13:56:50 +01:00
Anthony Scemama	8a41851233	Merge ssh://dragon.phys.p.lodz.pl:6010/~/qp2 into dev	2022-12-02 12:11:17 +01:00
Anthony Scemama	284abacfdf	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-12-02 12:07:52 +01:00
Michal Hapka	1dd14b17e7	Added pivoted cholesky	2022-12-02 12:05:22 +01:00
v1j4y	f79ee5faa8	Fixed bugs in p q excitations.	2022-12-02 11:30:05 +01:00
Anthony Scemama	e9166599ad	added sleep 1 at the end of qp_run	2022-12-02 11:26:36 +01:00
Anthony Scemama	cc0f226979	Make qp take into account all LIB files of modules	2022-12-01 16:49:53 +01:00
Anthony Scemama	f8b7ad5516	Restored -mkl=parallel	2022-12-01 16:27:47 +01:00
Anthony Scemama	3bf3860ee8	Added possibility to have FCFLAGS file	2022-12-01 11:40:20 +01:00
Anthony Scemama	74daac0dfb	Fix trexio compilation bug	2022-11-30 11:41:18 +01:00
Anthony Scemama	5aaf9b31ba	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-11-30 10:20:10 +01:00
Anthony Scemama	bfc090ff16	Merge dev	2022-11-30 10:18:41 +01:00