830 Commits

Author	SHA1	Message	Date
Emiel Slootman	5270ee4f58	bug and expanded tests	2024-12-17 22:54:33 +01:00
Emiel Slootman	4964221bad	tests and fixes	2024-12-14 23:10:00 +01:00
Emiel Slootman	145d537c66	add accept move	2024-12-14 16:55:18 +01:00
Emiel Slootman	96306ff7b8	fix bug in ee single	2024-12-14 13:09:48 +01:00
Emiel Slootman	95c0da0d41	Merge branch 'master' of https://github.com/EmielSlootman/qmckl	2024-12-12 11:31:30 +01:00
Emiel Slootman	7a74b657cf	working version	2024-12-12 11:31:21 +01:00
Emiel Slootman	6bae3ed8f9	fix	2024-12-12 10:29:09 +01:00
Emiel Slootman	0ee0040393	cleanup 2	2024-12-12 10:25:34 +01:00
Anthony Scemama	77c4eb9702	Debug flags OK	2024-12-12 10:23:58 +01:00
Emiel Slootman	a5559fc3ba	clean up	2024-12-12 10:23:02 +01:00
Emiel Slootman	563a9e1c12	Merge branch 'master' of https://github.com/EmielSlootman/qmckl	2024-12-12 10:08:38 +01:00
Emiel Slootman	6a26f3ba6c	working jastrow forces	2024-12-12 10:06:54 +01:00
Anthony Scemama	099757ccd5	Removing strnlen	2024-12-12 09:57:01 +01:00
Anthony Scemama	b83596136b	Fixing n2.h	2024-12-12 09:56:47 +01:00
Anthony Scemama	0b102e5c6d	Merge branch 'master' into master	2024-12-12 00:35:48 +01:00
Anthony Scemama	efc73f838d	SImplified Fortran in Jastrow	2024-12-12 00:21:56 +01:00
Anthony Scemama	d45241badb	Gradient only in all-e Jastrow	2024-12-11 23:45:30 +01:00
Anthony Scemama	fde224580d	Optimized delta_p_gl	2024-12-11 18:11:01 +01:00
Anthony Scemama	9e03e49beb	Fixed missing providers	2024-12-11 16:43:07 +01:00
Anthony Scemama	be1da3c402	Reduced memory	2024-12-11 16:08:13 +01:00
Anthony Scemama	5042df1b11	Fixed qmckl_compute_single_ee_distance	2024-12-11 15:49:00 +01:00
Anthony Scemama	6aa745ed38	Fixed tests	2024-12-11 15:38:16 +01:00
Anthony Scemama	9c59d9f0cb	Merge branch 'master' of github.com:EmielSlootman/qmckl	2024-12-11 14:46:52 +01:00
Anthony Scemama	a1e011fb97	Reduce memory	2024-12-11 14:43:48 +01:00
Emiel Slootman	373e3a71b9	Merge branch 'master' of https://github.com/EmielSlootman/qmckl	2024-12-11 14:17:54 +01:00
Emiel Slootman	6a33fbe901	2-body force done	2024-12-11 14:17:33 +01:00
Anthony Scemama	1264a00c7f	Cleaning	2024-12-11 13:05:28 +01:00
Anthony Scemama	9970e68098	FInite diff OK	2024-12-11 12:51:09 +01:00
Emiel Slootman	72e94ea8d6	merge conflict	2024-12-11 11:29:57 +01:00
Emiel Slootman	e8238313a7	force of deriv 2-body	2024-12-11 11:25:30 +01:00
Anthony Scemama	b8fb9ac515	General finite diff function	2024-12-11 11:24:54 +01:00
Emiel Slootman	9007e9d3d0	fix	2024-12-11 09:39:46 +01:00
Emiel Slootman	482bd7536e	Merge branch 'master' of https://github.com/EmielSlootman/qmckl	2024-12-11 09:37:28 +01:00
Emiel Slootman	2ca83584b4	start with forces	2024-12-11 09:37:10 +01:00
Anthony Scemama	53c636f8c7	Reduced memory	2024-12-10 19:59:13 +01:00
Anthony Scemama	3e6b5fd378	Optimized delta_p	2024-12-10 19:54:40 +01:00
Anthony Scemama	1867c186ce	Optimized delta_p	2024-12-10 19:50:47 +01:00
Anthony Scemama	ebbc31eafa	Optimizing een value	2024-12-10 18:22:34 +01:00
Anthony Scemama	cc8fb8efa0	Merge branch 'master' of github.com:EmielSlootman/qmckl	2024-12-10 17:38:57 +01:00
Anthony Scemama	e3ecd049cb	Cleaning	2024-12-10 17:38:53 +01:00
Anthony Scemama	c91c6cff7f	Fix chbrclf.h	2024-12-10 17:38:45 +01:00
Emiel Slootman	1011c8c8bc	all tests passing	2024-12-10 16:21:02 +01:00
Emiel Slootman	f20921269a	working 3 body!	2024-12-10 16:03:42 +01:00
Emiel Slootman	0ee92ca5aa	added more tests	2024-12-10 09:46:21 +01:00
Emiel Slootman	c0f4d095d3	progress	2024-12-09 22:43:03 +01:00
Emiel Slootman	fc869ab16a	latest	2024-12-09 19:44:11 +01:00
Anthony Scemama	f6cd30679a	Fix test file too large	2024-12-09 15:45:33 +01:00
Emiel Slootman	769ad3a9f9	update docs	2024-12-05 15:32:50 +01:00
Emiel Slootman	b52ba449cd	working 2 body gl	2024-12-05 15:19:48 +01:00
Emiel Slootman	2abe007fff	first commit	2024-11-18 16:11:28 +01:00