89 Commits

Author	SHA1	Message	Date
Michal Hapka	1dd14b17e7	Added pivoted cholesky	2022-12-02 12:05:22 +01:00
Anthony Scemama	f8b7ad5516	Restored -mkl=parallel	2022-12-01 16:27:47 +01:00
Anthony Scemama	bfc090ff16	Merge dev	2022-11-30 10:18:41 +01:00
Anthony Scemama	0f1f5a8cdd	Merging with master	2022-11-29 11:54:12 +01:00
Anthony Scemama	86b4ff44d9	Vectorized int2_grad1u2_grad2u2_j1b2	2022-11-20 22:50:14 +01:00
Anthony Scemama	768e1ac5d8	Vectorizing integrals	2022-11-20 22:29:58 +01:00
Anthony Scemama	76eeade4d5	Vectorizing integrals	2022-11-20 19:27:23 +01:00
Anthony Scemama	c1bdfe7e93	Starting to transpose	2022-11-20 17:23:07 +01:00
Anthony Scemama	b2f79e2581	Vectorizing numerical integrals	2022-11-20 14:17:41 +01:00
Anthony Scemama	2798183c6d	Removed labels in loc.f	2022-11-19 16:16:04 +01:00
Anthony Scemama	1a708bcb81	Merge branch 'dev' into good-dev-tc	2022-11-19 15:26:05 +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
eginer	1e2f8ab44f	adapted the tc_natorb with block diagonalization	2022-10-29 20:07:33 +02:00
eginer	c7dd091b63	split tc_prop.irp.f into tc_natorb.irp.f	2022-10-29 18:53:25 +02:00
eginer	39d770686f	moved the block diagonalization in utils/block_diag_degen.irp.f	2022-10-29 18:42:46 +02:00
eginer	9716ee2b66	working on rotate	2022-10-26 18:32:08 +02:00
eginer	8c51af6c5a	added tc_scf	2022-10-05 16:04:49 +02:00
eginer	bdce53d8b1	added many files and did a lot of documentation for bi-ortho scf	2022-10-05 00:05:22 +02:00
Abdallah Ammar	445ad0221f	Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev	2022-09-29 11:35:15 +02:00
Abdallah Ammar	7597fe9f5b	prep tu git pull from olympe 2	2022-09-29 11:34:40 +02:00
AbdAmmar	089b9eb18a	dressing multi states	2022-09-07 15:03:13 +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
ydamour	7a67d69c0a	au to Debye	2022-05-19 11:12:20 +02:00
ydamour	f4512851bf	provder for Ha to eV	2022-05-19 10:42:29 +02:00
Anthony Scemama	7df3287241	Fix bug introduced by 57527c94a2	2022-05-12 10:12:36 +02:00
ydamour	e15dceaa10	new format for pt2	2022-05-11 12:59:58 +02:00
ydamour	57527c94a2	update binom_func to avoid .999...	2022-05-05 17:26:41 +02:00
Anthony Scemama	f168b885db	Removed IPP dependency with intel using C quicksort	2022-05-01 14:43:21 +02:00
Anthony Scemama	7cd6b13805	C quicksort	2022-05-01 14:27:16 +02:00
Anthony Scemama	25c50aab59	Improving PT2	2022-03-09 10:23:27 +01:00
Anthony Scemama	7770e4df58	Fixing CSF	2022-02-07 23:34:09 +01:00
Anthony Scemama	d428b721b2	FIxed bug in CSF	2022-02-04 11:09:33 +01:00
Anthony Scemama	4318b0a04b	OpenMP nested merged	2021-11-29 10:39:34 +01:00
ydamour	082b32b24f	remove comments	2021-11-23 10:33:37 +01:00
ydamour	0a4aec9f5e	script test, omp flag	2021-11-19 22:39:59 +01:00
ydamour	612f5a5e9c	add a test to check if omp works on multiple levels	2021-11-19 09:57:04 +01:00
ydamour	d521bfaa6f	test comp flags	2021-11-18 14:54:34 +01:00
ydamour	3d478029e8	test intel bug	2021-11-18 09:20:03 +01:00
Anthony Scemama	a5fdccfb97	Portability	2021-11-17 00:47:36 +01:00
Emmanuel Giner	26177b12ca	fixed bug in give_explicit_poly_and_gaussian	2021-06-28 11:52:06 +02:00
Anthony Scemama	b636fbfee9	Merge pull request #164 from QuantumPackage/cleaning_dft ... fixed 2 rdms	2021-06-11 16:31:05 +02:00
Emmanuel Giner	ca2b58b495	fixed two rdms	2021-06-03 14:57:45 +02:00
Anthony Scemama	00dfa11f4f	Removed OMP in sorting	2021-05-31 19:02:25 +02:00
Anthony Scemama	d45f6091da	Sorting compatible with old IPP	2021-05-31 12:16:00 +02:00
Anthony Scemama	3837dea58c	Improving sort	2021-05-31 11:47:34 +02:00
Anthony Scemama	2c3a25e20a	Cleaned sorting	2021-05-31 10:45:37 +02:00
Anthony Scemama	c4a91c78c9	Fix gfortrab compilation	2021-05-31 08:28:00 +02:00
Anthony Scemama	32e2afca90	Using Intel IPP for sorting	2021-05-31 01:49:34 +02:00