361 Commits

Author	SHA1	Message	Date
Anthony Scemama	eb5bbdd146	Moved the Shermann-Morrison tests out of org-mode (#53)	2021-11-25 15:52:37 +01:00
Anthony Scemama	dc814dd34e	Moved the Shermann-Morrison tests out of org-mode	2021-11-25 15:16:55 +01:00
Anthony Scemama	0c2ea40593	configure fixed in other directory	2021-11-17 17:41:21 +01:00
Anthony Scemama	7d4292374f	Merge branch 'master' into add_lds	2021-11-17 14:07:47 +01:00
Francois Coppens	2536c59432	Pass extra LDS parameter to allow for rectangular Slater matrices.	2021-10-29 16:32:12 +02:00
Francois Coppens	65974c50aa	Added determinant to Fortran interface	2021-10-29 16:31:54 +02:00
v1j4y	b5c6e1d126	Renamed qmckl_invert to qmckl_adjoint. #41	2021-10-29 08:45:23 +02:00
v1j4y	20b8f2822e	Renamed qmckl_invert to qmckl_adjoint. #41	2021-10-29 08:45:14 +02:00
v1j4y	cd0db55f9d	Added cutoff for the calculation of PE. #41	2021-10-29 08:44:53 +02:00
v1j4y	ad9ae8daf9	Removed debug print from local energy. #41	2021-10-28 13:00:20 +02:00
v1j4y	1d9d6b0f65	Added getter for determinant of psi. #41	2021-10-27 14:00:04 +02:00
v1j4y	466bd8c171	Added proper indices to drift vector. #41	2021-10-27 00:26:44 +02:00
v1j4y	1a3d37633a	Added dimensions to drift vector. #41	2021-10-27 00:23:46 +02:00
v1j4y	1869756ea4	Verified Local energy with QMC=Chem for Be2. #41	2021-10-26 19:13:20 +02:00
v1j4y	a49e9151e5	Added access function for adjoint matrix of determinant. #41	2021-10-25 21:51:27 +02:00
v1j4y	5ea5e83c6c	fixed debug comment. #41	2021-10-25 19:25:13 +02:00
v1j4y	a94f446dd0	Removed debug print. #41	2021-10-25 19:12:48 +02:00
v1j4y	3f181fa596	Added dependency for MOs in determinant. #41	2021-10-25 19:11:03 +02:00
v1j4y	e2a9f9d7bb	Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41	2021-10-25 18:45:06 +02:00
v1j4y	e80c8d51ed	Added AO Normalization in trexio read. #41	2021-10-25 15:29:08 +02:00
v1j4y	a2e420e9a5	fixed blas . #41	2021-10-21 19:49:47 +02:00
v1j4y	9c68623e0e	Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof	2021-10-19 11:37:54 +02:00
v1j4y	b8886fee28	Removed walk_num from local energy mo_vgl. #41	2021-10-19 11:37:46 +02:00
vijay	5824b2f240	Merge branch 'master' into wf_det_grad_cof	2021-10-17 19:43:53 +02:00
Anthony Scemama	d36810ce37	Fix Fortran BLAS && -> .and.	2021-10-17 17:57:15 +02:00
v1j4y	2cca7c00dd	All functions look good. Need real tests. #41	2021-10-15 14:38:44 +02:00
v1j4y	4e877810da	Initialize local energy. #41	2021-10-15 14:00:36 +02:00
v1j4y	fade372e02	Added missing provider calls for ee_pot and en_pot. #41	2021-10-15 13:48:48 +02:00
v1j4y	4167f2a1c1	Added tests for ee_pot and en_pot. #41	2021-10-15 13:05:50 +02:00
v1j4y	0928f9ea14	Moved en_pot to electron. #41	2021-10-15 12:44:37 +02:00
Anthony Scemama	6d3eb35b7f	style for documentation	2021-10-15 12:09:48 +02:00
v1j4y	df6a2ade60	Fixed merge. #41	2021-10-15 10:22:47 +02:00
vijay	5a44ce39c2	Merge branch 'master' into wf_det_grad_cof	2021-10-15 07:57:17 +02:00
Anthony Scemama	7538a879fc	Fix documentation	2021-10-14 21:57:28 +02:00
Anthony Scemama	1a713455f8	Fixed DGEMM	2021-10-14 21:53:00 +02:00
Anthony Scemama	284145be65	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-10-14 21:44:02 +02:00
Anthony Scemama	2587a046de	Fixed #48	2021-10-14 21:40:14 +02:00
Anthony Scemama	f8e80b2113	Remove unused variables	2021-10-14 18:54:48 +02:00
Anthony Scemama	acb034e88b	Remove annoying warning in debug	2021-10-14 18:53:31 +02:00
v1j4y	c3f0348f6a	Fixed merge. #41	2021-10-14 17:27:25 +02:00
vijay	07033b9b55	Merge branch 'master' into wf_det_grad_cof	2021-10-14 17:20:23 +02:00
Anthony Scemama	1e8e91b61b	Minor changes in mo	2021-10-14 16:45:40 +02:00
Anthony Scemama	86c8187d7e	Fix broken builds	2021-10-14 16:32:58 +02:00
Anthony Scemama	c4467abb28	Merge branch 'master' into trexio	2021-10-14 10:52:35 +02:00
Anthony Scemama	4e36bba278	Fixed distcheck with updated trexio	2021-10-14 10:50:51 +02:00
v1j4y	ed5ec3c729	Fixed ctx passing in e_pot. #41	2021-10-13 18:27:04 +02:00
v1j4y	64b30dc10e	Added elec date for en_pot. #41	2021-10-13 18:26:45 +02:00
v1j4y	cff6b8a47a	Added dimension of en_pot in definition. #41	2021-10-13 18:21:59 +02:00
v1j4y	a6e625016c	Added provider to repulsion in e_pot. #41	2021-10-13 18:13:13 +02:00
v1j4y	ca61af7a3d	Added providers for ee_pot and en_pot for e_pot. #41	2021-10-13 18:07:15 +02:00