58 Commits

Author	SHA1	Message	Date
Emiel Slootman	a72211e047	Revert "temp hpc->doc" ... This reverts commit 56ebb1070ee99c44bb16b7478d483eda2cd17c45.	2025-04-28 15:50:49 +02:00
Emiel Slootman	6f2df34681	improve inplace	2025-04-25 17:47:08 +02:00
Emiel Slootman	d5b222106a	fix inplace	2025-04-24 15:31:08 +02:00
Emiel Slootman	1ccf2866c3	improvements	2025-04-24 15:19:49 +02:00
Emiel Slootman	50cf38e67b	improvements on mo forces	2025-04-24 14:19:58 +02:00
Emiel Slootman	85a02cb1d0	fix	2025-04-24 13:45:59 +02:00
Anthony Scemama	84f748e613	formatting	2025-04-18 14:38:40 +02:00
Anthony Scemama	39d3a59769	Fixed previous commit	2025-04-18 13:51:47 +02:00
Anthony Scemama	3384db81d6	Swap indices in forces_ao|mo_value	2025-04-18 13:32:59 +02:00
Emiel Slootman	56ebb1070e	temp hpc->doc	2025-04-17 12:00:15 +02:00
Emiel Slootman	76a0dac6eb	remove nucl dimension from ao_hessian	2025-04-17 11:55:46 +02:00
Emiel Slootman	1c30e3e207	test for ao_hessian: failing	2025-04-16 23:43:47 +02:00
Emiel Slootman	aaa03de9a4	Merge branch 'master' of https://github.com/EmielSlootman/qmckl	2025-04-16 23:11:06 +02:00
Anthony Scemama	3cc87f8e72	Doc version with dgemm is broken	2025-04-16 22:42:34 +02:00
Emiel Slootman	bebb127f11	Merge branch 'master' of https://github.com/EmielSlootman/qmckl	2025-04-16 18:32:45 +02:00
Emiel Slootman	d2638ec697	force mo value inplace	2025-04-16 18:32:36 +02:00
Anthony Scemama	6df0545dc0	introduced doc version of qmckl_compute_forces_mo_g	2025-04-16 18:21:03 +02:00
Emiel Slootman	cb41e57ad4	small 2-body fixes	2025-04-08 13:26:25 +02:00
Emiel Slootman	c88ab3bffb	warning pt2	2025-04-03 15:37:54 +02:00
Emiel Slootman	bd9542f686	fix warnings	2025-04-03 15:17:03 +02:00
Emiel Slootman	b92dbef9ff	finished docs	2025-03-26 14:49:23 +01:00
Emiel Slootman	ea15951e07	forces documentation	2025-03-26 13:12:58 +01:00
Emiel Slootman	5ec7d358b8	finished documentation of single jastrow	2025-03-24 11:23:32 +01:00
Anthony Scemama	9e0653e7fe	Introduced qmckl_compute_jastrow_champ_delta_p_g_hpc	2025-02-28 18:11:10 +01:00
Anthony Scemama	1a92888884	Optimized qmckl_compute_forces_jastrow_delta_p_hpc	2025-02-28 13:23:35 +01:00
Anthony Scemama	2aac09f482	Optimized qmckl_compute_forces_jastrow_delta_p_hpc	2025-02-26 17:51:54 +01:00
Anthony Scemama	2438df280f	Introduced qmckl_compute_forces_jastrow_delta_p_hpc	2025-02-19 17:27:26 +01:00
Anthony Scemama	2d2872dcef	dgemmized qmckl_compute_forces_dtmp_c_hpc	2025-02-19 16:11:12 +01:00
Anthony Scemama	c04ce987d2	Introduced qmckl_compute_forces_jastrow_single_een_hpc	2025-02-19 15:43:43 +01:00
Emiel Slootman	cfc2b16db5	opt	2025-02-12 13:02:58 +01:00
Emiel Slootman	040b7a3fe9	optimizations	2025-02-10 16:43:38 +01:00
Emiel Slootman	88e4a6b48c	memory	2025-02-07 09:30:09 +01:00
Emiel Slootman	45efa5cb5e	working for multiple walkers	2025-02-05 17:18:00 +01:00
Emiel Slootman	51e41b2b3c	optimizations	2025-02-05 12:44:32 +01:00
Emiel Slootman	7b3a8fd558	small things	2025-02-03 16:00:01 +01:00
Emiel Slootman	4b9e316253	fixes	2025-01-27 09:22:10 +01:00
Emiel Slootman	eef7fde6da	all working	2025-01-24 16:57:47 +01:00
Emiel Slootman	e269729c47	working mo gradient forces	2025-01-23 13:08:05 +01:00
Emiel Slootman	bb7342a52e	mo value force working	2025-01-06 15:25:47 +01:00
Anthony Scemama	063de427be	Merge with origin	2024-12-14 22:03:02 +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	6aa745ed38	Fixed tests	2024-12-11 15:38:16 +01:00