72 Commits

Author	SHA1	Message	Date
Anthony Scemama	5b6ecfa564	Improve thread-safety	2023-04-17 17:03:16 +02:00
Anthony Scemama	44d8672974	OMP Critial around format_w_error	2023-04-17 16:24:07 +02:00
ydamour	8f8001fd09	add some conversions factors	2023-03-11 22:12:48 +01:00
Abdallah Ammar	4a23b63a42	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-03-04 14:33:43 +01:00
Abdallah Ammar	dac3215a65	tc_scf v1 of combin	2023-03-04 02:43:33 +01:00
ydamour	2b57c07282	more efficient restore symmetry	2023-02-25 01:37:41 +01:00
Anthony Scemama	fc84142b5d	Fix binom with .99999 and introduce function for 2x2 diag	2023-02-16 10:47:20 +01:00
Anthony Scemama	80346a781d	Conversion factors	2023-02-16 10:46:16 +01:00
Anthony Scemama	9a429e35c8	Sorting with C stdlib	2023-02-16 10:45:53 +01:00
Anthony Scemama	0e576f519e	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-02-08 16:33:52 +01:00
Anthony Scemama	f2724461cd	Update print in PT2	2023-02-08 14:44:49 +01:00
eginer	5bd19df0bc	added tc_bi_ortho	2023-02-07 17:07:49 +01:00
eginer	a4bb488d64	tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh	2023-02-06 19:26:58 +01:00
eginer	4472a6d9be	non_h_ints compiles	2023-02-06 19:00:35 +01:00
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
Anthony Scemama	c226ffd9df	forgot file	2021-05-16 11:24:05 +02:00
Emmanuel Giner	96b9884017	added some orbitals freezing in scf utils	2021-05-10 01:31:34 +02:00
Anthony Scemama	7d39c58ea9	Fixed get_phase_qp_to_cfg	2021-04-17 02:03:31 +02:00
Anthony Scemama	8102d43aff	Removed internal reads in zmq	2021-03-31 13:36:42 +02:00
Anthony Scemama	1d148f84bb	erf -> derf	2021-03-21 21:06:41 +01:00
Anthony Scemama	76b10b9bf2	WIP	2021-01-12 14:23:33 +01:00
Anthony Scemama	6d33e6ce81	Moved selection_weight	2020-12-23 02:46:27 +01:00
Anthony Scemama	aeed0f7f3b	Fixed svd	2020-12-23 02:46:01 +01:00
Anthony Scemama	a97ca302c7	Fixed svd	2020-12-23 02:45:20 +01:00
Anthony Scemama	fa2102c8d7	Moved selection_weight	2020-12-23 02:44:28 +01:00
Anthony Scemama	b89f53f40b	Remove possible division by zero	2020-12-08 22:05:23 +01:00
Anthony Scemama	7c100a1a2d	Symmetry	2020-11-11 15:51:19 +01:00
Anthony Scemama	6c930b70f5	Added restoration of symmetry	2020-11-11 01:12:52 +01:00
Emmanuel Giner	25b99f1799	Merge pull request #140 from QuantumPackage/dev ... Dev	2020-11-08 18:29:38 +01:00
Emmanuel Giner	2a6581b5fa	merged alors	2020-11-08 18:27:57 +01:00
Emmanuel Giner	bdbb082079	fixed a little bun in src/utils/one_e_integration.irp.f	2020-11-08 17:53:37 +01:00
Emmanuel Giner	bd8fcdb030	removed stupid bug in utils/one_e_integration.irp.f	2020-11-02 17:24:35 +01:00