928 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	dd5412bab2	Swap i and j in ao_hessian	2025-04-18 13:50:37 +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
Anthony Scemama	16e5e8f98f	Merge branch 'master' into master	2025-04-02 14:53:28 +02:00
Anthony Scemama	1452e8d316	Fixing CI	2025-04-02 14:42:30 +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	fcacc6823a	restrict	2025-03-10 17:27:21 +01:00
Anthony Scemama	04a01add99	hpc	2025-03-10 16:48:34 +01:00
Anthony Scemama	3024ffdad9	dgemm in qmckl_compute_jastrow_champ_delta_p_g_hpc	2025-03-03 14:49:16 +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	ea28f4cadd	try with quad	2025-02-17 09:56:27 +01:00
Emiel Slootman	2f40ab7438	fix	2025-02-12 15:24:56 +01:00
Emiel Slootman	ca2be82107	...	2025-02-12 14:49:55 +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	cf8eb9ffea	Merge branch 'master' of https://github.com/EmielSlootman/qmckl	2025-02-07 09:30:20 +01:00
Emiel Slootman	88e4a6b48c	memory	2025-02-07 09:30:09 +01:00
Anthony Scemama	2ec57f996a	Try to solve qmckl_malloc	2025-02-05 18:25:52 +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	494c402cb4	3-body doc	2025-01-13 16:44:53 +01:00