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Author	SHA1	Message	Date
Anthony Scemama	73c8400f0b	Merge pull request #31 from v1j4y/ao_mo_vj ... MOs	2021-10-06 09:30:47 +02:00
v1j4y	5746487c2e	Fixed ordering in Doc. #32	2021-10-04 15:46:47 +02:00
v1j4y	f3a3c8f0b1	Improved doc for context. #32	2021-10-04 15:43:41 +02:00
v1j4y	d8dea5e855	Fixed test. #32	2021-10-04 09:50:16 +02:00
v1j4y	0c0f8e53d0	Added test for MO but deactivated because slow. #32	2021-10-04 09:08:38 +02:00
v1j4y	4df8a5e066	Fixed bug in mo_coef dimensions.	2021-10-01 00:23:07 +02:00
v1j4y	f557035e28	Fixed bug in mo_dims.	2021-09-29 18:55:02 +02:00
v1j4y	296a2886ff	Added reading actual mo coef for testing. #32	2021-09-29 18:12:41 +02:00
vijay	5557187b0d	Merge branch 'master' into ao_mo_vj	2021-09-29 00:33:07 +02:00
Anthony Scemama	e180354cbc	Added MOs for CHBrClF	2021-09-29 00:25:50 +02:00
Anthony Scemama	1cf1956fa3	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-09-28 22:46:30 +02:00
v1j4y	25bb2fd97e	Fixed dimensions in call to DGEMM. #32	2021-09-27 23:36:11 +02:00
v1j4y	97749325b1	Removed TransA and TransB.	2021-09-27 22:37:51 +02:00
v1j4y	5220df5185	Checking ao -> mo.	2021-09-27 22:06:49 +02:00
v1j4y	d3311ec2d9	Testing provide mo.	2021-09-27 22:01:13 +02:00
v1j4y	922c52c36a	Compiles locally. #32	2021-09-27 18:41:01 +02:00
v1j4y	5a095c490d	Check whether MO basis has been initialized before computations. #32	2021-09-27 18:39:45 +02:00
v1j4y	c1c5a4a8aa	Provided function to check for MO basis. #32	2021-09-27 18:30:59 +02:00
v1j4y	ff124cb62c	Deactivate mo test atm.	2021-09-27 18:20:41 +02:00
v1j4y	a055732227	Fixed bug and working on tests for MOs. #32	2021-09-27 18:17:21 +02:00
v1j4y	ff5e7882d0	Working on adding TransA and TransB to DGEMM. #32	2021-09-27 18:16:51 +02:00
v1j4y	a52d6683cc	Allow 0 beta electrons. #32	2021-09-27 17:18:43 +02:00
vijay	8db2c94d67	Merge branch 'master' into ao_mo_vj	2021-09-27 11:31:50 +02:00
vijay	eb15c66f6d	Merge pull request #37 from v1j4y/jastrow_update_vj ... Jastrow add missing Tests	2021-09-27 11:30:59 +02:00
v1j4y	8463793114	Fixed bug in factor_een_e_deriv_e. Now everything checks out.	2021-09-27 11:27:49 +02:00
v1j4y	d19fa51ded	Fixed bugs. Now gives the correct J_{een}.	2021-09-27 10:58:20 +02:00
Anthony Scemama	574ce713d2	Removed walk_num in AOs	2021-09-23 11:16:54 +02:00
Anthony Scemama	d3188937f7	Fix normalization in AOs	2021-09-23 10:47:08 +02:00
v1j4y	3474987940	deactivate factor_een test atm.	2021-09-22 15:51:28 +02:00
v1j4y	b0a4d08ad8	Fixed sub in een_rescaled_e.	2021-09-22 15:47:39 +02:00
v1j4y	e4beaff674	Test added for een_rescale_n_deriv_e.	2021-09-22 12:20:39 +02:00
v1j4y	06c02101e4	Test added for een_rescale_e_deriv_e.	2021-09-22 11:42:45 +02:00
v1j4y	3fcccef686	Checking the build.	2021-09-21 12:43:23 +02:00
v1j4y	54e1b2af31	Working on remaining tests.	2021-09-21 12:05:03 +02:00
v1j4y	99cf1cfca0	Cleaned some tests.	2021-09-21 11:52:46 +02:00
Anthony Scemama	3f0b8414ec	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-09-21 09:56:13 +02:00
vijay	6dd5736845	Merge branch 'master' into ao_mo_vj	2021-09-19 16:37:09 +02:00
François Coppens	de03986bda	Merge pull request #36 from fmgjcoppens/add_fortran_interface ... Added and tested fortran interfaces to C/C++	2021-09-18 18:12:36 +02:00
Francois Coppens	0a179be8f3	- Regularised function declarations argument syntax. ... - Added asserts in test to check for NULL pointers.	2021-09-18 18:07:05 +02:00
Francois Coppens	908e52b855	All Fortran interfaces to C/C++ added and tested. Library and tests compile smoothly.	2021-09-16 17:24:19 +02:00
Francois Coppens	c9e6bcdab1	Almost done with fixing interfaces.	2021-09-16 13:44:12 +02:00
v1j4y	3fa60a3009	Implemented MOs. Needs testing. #32	2021-09-15 18:30:41 +02:00
v1j4y	eaede28a73	Tests pass for qmckl_dgemm. #32.	2021-09-15 16:21:42 +02:00
v1j4y	cf3550b6b7	Fixed some bugs, now compiles.	2021-09-15 11:55:45 +02:00
vijay	61751c307f	Merge branch 'master' into ao_mo_vj	2021-09-15 11:21:21 +02:00
Francois Coppens	51bddd0864	- Added Fortran- and C-interface blocks in Naive Sherman Morrison section. ... - Changed the name qmckl_sherman_morrison_c to qmckl_sherman_morrison_c_ to compensate for added '_' by Fortran compiler.	2021-09-15 10:52:00 +02:00
Francois Coppens	37a408c9dd	Add fortran interface	2021-09-14 15:08:26 +02:00
vijay	90212829ee	Merge pull request #35 from v1j4y/add_properties_SM ... Added Properties for interface auto generation.	2021-09-14 12:19:01 +02:00
v1j4y	65a9b79b7c	Added Properties for interface auto generation.	2021-09-14 12:13:17 +02:00
vijay	7664c74ee1	Merge pull request #34 from v1j4y/bug_fix_tools_org ... Removed RETURN blocks from lib to avoid dead code.	2021-09-14 12:10:47 +02:00