34 Commits

Author	SHA1	Message	Date
Loris Burth	92089b21dc	merge conflicts and bug fixing	2025-04-29 14:43:06 +02:00
Loris Burth	03d04a239a	merge conflicts	2025-04-29 14:09:29 +02:00
Loris Burth	35c2864ea7	free memory in PyDuck	2025-03-27 10:59:07 +01:00
pfloos	bf95acc34b	include parquet method in UQuAcK	2025-03-26 15:49:16 +01:00
Loris Burth	d59278987e	memory freeing	2025-03-26 15:02:58 +01:00
Loris Burth	39a06a137d	fixed geom and printcRG0W0	2025-03-25 13:38:10 +01:00
Loris Burth	ef50c07685	Fixed unit bug	2025-03-20 18:16:39 +01:00
Loris Burth	6755e7f365	load pyopencap only if needed	2025-03-20 17:41:41 +01:00
Loris Burth	f936f64e96	Cap integrals + cG0W0@RHF done (not tested yet)	2025-03-19 17:01:35 +01:00
Loris Burth	45263e43ea	wip	2025-03-19 15:43:36 +01:00
Loris Burth	5b99b4e44b	wip	2025-03-19 15:42:12 +01:00
Loris Burth	6f187c92ce	Debug basis normalization	2025-03-18 16:46:24 +01:00
Loris Burth	d7418ae352	G0W0 corrected with CAP	2025-03-18 15:46:32 +01:00
Loris Burth	211168ecb9	complex diis and cap integrals	2025-03-13 15:07:36 +01:00
Mauricio Rodriguez-Mayorga	12044b800d	Starting bogoliubov	2025-01-25 23:15:59 +01:00
Abdallah Ammar	37420d1207	added Hartree and EX terms with s8-sym	2024-12-10 19:14:33 +01:00
Abdallah Ammar	b7af468f11	Working on s8 rep of 2e-integrals	2024-12-07 02:20:05 +01:00
Abdallah Ammar	ce1882cd4e	mini modif	2024-12-06 15:57:35 +01:00
Abdallah Ammar	ba5da9536a	add memmap to avoid storing 2e-integ in DRAM	2024-12-06 15:53:14 +01:00
Abdallah Ammar	3552975cee	ensure QUACK_ROOT is defined	2024-11-01 10:59:35 +01:00
Abdallah Ammar	52894ba30e	absolute PATH in Fortran I/O	2024-10-31 15:42:22 +01:00
Abdallah Ammar	a6bc29e958	avoid rm error message if file does not exist	2024-10-31 11:16:55 +01:00
Abdallah Ammar	e0cee99d02	absolute path for mkdir	2024-10-31 11:12:18 +01:00
Abdallah Ammar	1f56026c29	separete binary code and I/O when --working_dir is used	2024-10-31 10:46:00 +01:00
Abdallah Ammar	f2ead7138b	read mol geom from working dir	2024-10-29 23:43:33 +01:00
Abdallah Ammar	567e77dd4a	ERI dat -> binary	2024-08-28 15:07:20 +02:00
Pierre-Francois Loos	1c7a98ba0e	fix bug in PyDuck	2023-12-14 11:16:44 +01:00
Antoine Marie	889ad27c20	fixing nuclear energy	2023-12-14 10:14:00 +01:00
Antoine MARIE	2ae4f95500	new format for integrals write in file	2023-09-08 11:02:51 +02:00
Antoine MARIE	324298fd84	double float precision integrals	2023-09-08 10:04:04 +02:00
Antoine MARIE	c19aff3a32	change multiplicty option to 2S+1	2023-09-06 13:33:41 +02:00
Antoine MARIE	8ffa4ff1a8	fix python script for open shell	2023-09-06 11:40:26 +02:00
Pierre-Francois Loos	65ddd8df20	remove MO.dat	2023-07-18 09:20:07 +02:00
Pierre-Francois Loos	989e0b9bd8	remove qcaml for pyscf	2023-07-03 14:33:48 +02:00