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Author	SHA1	Message	Date
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
Pablo de Oliveira Castro	7fdc1e8346	Merge branch 'master' into master	2021-10-13 09:32:31 +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
vijay	201e4e1315	Merge branch 'master' into wf_det_grad_cof	2021-10-12 12:02:24 +02:00
Anthony Scemama	990cfd756e	Update test-build.yml	2021-10-12 11:48:48 +02:00
Anthony Scemama	9f66bdc836	Update test-build.yml	2021-10-12 11:35:42 +02:00
Anthony Scemama	6ac17bc76e	Merge pull request #46 from TREX-CoE/master ... Update test-build.yml	2021-10-12 11:28:02 +02:00
Anthony Scemama	b0fa668c77	Update test-build.yml	2021-10-12 11:25:05 +02:00
vijay	68b136ed43	Merge branch 'master' into wf_det_grad_cof	2021-10-12 08:28:01 +02:00
Anthony Scemama	fd38bb09b9	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-10-12 00:31:22 +02:00
Anthony Scemama	f9cca71b5f	Merge branch 'master' into trexio	2021-10-12 00:26:48 +02:00
Anthony Scemama	db59021544	Install HDF5 for trexio	2021-10-12 00:17:14 +02:00
Anthony Scemama	d17b0f88d1	Install trexio in GH actions	2021-10-12 00:15:38 +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
Anthony Scemama	27b17b57eb	Merge pull request #44 from v1j4y/bug_fix_modims ... Bug fix for modims.	2021-10-11 22:43:10 +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