414 Commits

Author	SHA1	Message	Date
Anthony Scemama	1be1a99529	Documentation of Aos	2022-01-05 15:56:25 +01:00
Anthony Scemama	531c1d4a2d	Added size argument to AO functions	2022-01-05 12:26:11 +01:00
Anthony Scemama	ff25969349	Added Lapack for general determinants	2021-12-12 20:02:43 +01:00
Anthony Scemama	60356cdbbb	Removed DIR$	2021-12-12 11:28:57 +01:00
Anthony Scemama	5abcd8c469	Moved the Shermann-Morrison tests out of org-mode	2021-11-25 15:21:44 +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
v1j4y	7bf52f0e01	Fixed provider for potential energy. #41	2021-10-13 18:02:28 +02:00
v1j4y	dcc5f09724	Fixed provider for local_energy. #41	2021-10-13 17:56:33 +02:00
v1j4y	ca5c332d85	Fixed initialization of det_adj and det_value matrices. #41	2021-10-13 16:55:12 +02:00
v1j4y	578bc43268	Fix tests for det_inv_matrix. #41	2021-10-13 16:44:19 +02:00
v1j4y	befc1a75fa	Fix bug in det_inv_matrix dimension. #41	2021-10-13 16:44:00 +02:00
vijay	19b4f93a0b	Merge branch 'master' into wf_det_grad_cof	2021-10-13 16:18:21 +02:00
Aurélien Delval	3cf86817f4	Fix merge issue with qmckl_ao.org	2021-10-13 15:01:23 +02:00
Aurélien Delval	c84deac647	Merge branch 'master' into master	2021-10-13 14:11:07 +02:00
Pablo de Oliveira Castro	9c2d01b33d	Typo in orgmode table	2021-10-13 13:19:35 +02:00
Pablo Oliveira	1859a2b6d7	Fix indentation	2021-10-13 12:03:18 +02:00
Pablo Oliveira	4f2e8b6d8e	Update determinant in the SM+WB splitting versions	2021-10-13 11:55:20 +02:00
Pablo Oliveira	9ca88679f9	Update determinant in Woodbury 3x3	2021-10-13 10:51:42 +02:00
Pablo Oliveira	94e9b13963	Update determinant in Woodbury 2x2 and fix tests	2021-10-13 10:45:54 +02:00
Pablo Oliveira	b05390a273	Update determinant in qmckl_sherman_morrison	2021-10-13 10:31:24 +02:00
Anthony Scemama	6afb78429a	Added new test	2021-10-13 10:10:09 +02:00
v1j4y	1efd6183d5	Fixed dimensions in tests. #41	2021-10-12 19:41:44 +02:00
v1j4y	713be68c2b	Working on tests for determinant. #41	2021-10-12 18:55:34 +02:00
v1j4y	b53b4afeab	Fixed bug in size of mo_index list. #41	2021-10-12 13:21:47 +02:00
v1j4y	2cf5366108	removed fermi_num. #41	2021-10-12 13:08:04 +02:00
v1j4y	8f550ab106	removed print. #41	2021-10-12 12:59:17 +02:00
v1j4y	eff9ed7954	Working on tests for determinants.#41	2021-10-12 12:58:53 +02:00
Anthony Scemama	f43a4ebff8	Reading MOs from TREXIO. Modified MOs API	2021-10-12 00:10:01 +02:00
vijay	f13d45f82f	Merge branch 'master' into master	2021-10-11 23:31:51 +02:00
Anthony Scemama	e620e78938	Basis read from trexio	2021-10-11 23:26:12 +02:00
v1j4y	5a875cbd2e	Corrected merge. #41	2021-10-11 23:15:11 +02:00
vijay	db7ceaddba	Merge branch 'master' into wf_det_grad_cof	2021-10-11 23:02:09 +02:00
Anthony Scemama	ecfe58a966	Fixed cppcheck in AOs	2021-10-11 22:53:50 +02:00
Anthony Scemama	713008097a	Merge branch 'master' into trexio	2021-10-11 22:43:39 +02:00
v1j4y	7c58d89626	Implemented drift vector. #41	2021-10-11 21:40:54 +02:00
v1j4y	edc6e0a4f6	Added doc for the three energies. #41	2021-10-11 18:48:48 +02:00
v1j4y	1be1317210	Added local energy. #41	2021-10-11 18:39:18 +02:00
v1j4y	131e510291	Removed walk_num from MO dims. #41	2021-10-11 18:32:00 +02:00
v1j4y	faba6a0cdc	Bug fix for modims.	2021-10-11 18:27:58 +02:00
Anthony Scemama	97e5392f5f	Added 1 function in trexio	2021-10-11 18:15:31 +02:00
v1j4y	5e67d1a0a2	Done potential energy. #41	2021-10-11 17:47:19 +02:00
v1j4y	9d542238e3	Finished KE. #41	2021-10-11 17:37:25 +02:00
Anthony Scemama	5989eaac36	Added some functions for TREXIO basis	2021-10-11 17:35:40 +02:00
Anthony Scemama	15d07b89a4	get functions in AO return error code	2021-10-11 17:35:15 +02:00
v1j4y	9722f09221	Add org file. #41	2021-10-11 16:12:14 +02:00
v1j4y	705af0b084	Working on local energy. #41	2021-10-11 16:06:23 +02:00
v1j4y	2b54d2bdf6	Added sign for V_en term. #41	2021-10-11 14:10:13 +02:00
Anthony Scemama	890e2de57d	Merge branch 'master' into trexio	2021-10-11 12:14:15 +02:00
Anthony Scemama	0537b35536	Nucleus in trexio	2021-10-11 12:11:22 +02:00
v1j4y	88178c5efa	Added electron and nucleus potential. #41	2021-10-11 11:34:42 +02:00
vijay	ccd179397b	Merge branch 'master' into master	2021-10-11 10:07:59 +02:00
v1j4y	2959281a10	Removed qmckl_blas_func header. #41	2021-10-11 10:04:27 +02:00
vijay	883774dba4	Merge branch 'master' into wf_det_grad_cof	2021-10-11 09:56:29 +02:00