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Author	SHA1	Message	Date
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
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
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
v1j4y	eeaee39acd	Removed RETURN blocks from lib to avoid dead code.	2021-09-14 12:05:10 +02:00
vijay	9e29a65c42	Merge pull request #33 from v1j4y/bug_fix_tools_org ... Bug fix for get_value lisp function.	2021-09-14 09:59:38 +02:00
v1j4y	ec9d5d23a2	Bug fix for get_value lisp function.	2021-09-14 09:56:31 +02:00
François Coppens	da635bb2dc	Merge pull request #24 from fmgjcoppens/sherman-morrison-woodbury ... Integration of Sherman-Morrison-Woodbury kernels into QMCkl	2021-09-10 17:36:46 +02:00
Francois Coppens	36f930b8f7	- Removed AM_FCFLAGS = -fno-underscoring from Makefile.am again. ... - Removed all Fortran code from the org/qmckl_sherman_morrison_woodbury.org file to prevent the appearance of *_ symbol names in libqmckl.so due to the use of Fortran compiler. - Removed all compiler warings due to imlpicit call to fabs() by including math.h - Removed all the cppcheck warnings of unsused variables by casting return-value function calls to void when the return value is not used. #25	2021-09-10 17:29:40 +02:00
François Coppens	004ec2a2a7	Merge branch 'TREX-CoE:master' into sherman-morrison-woodbury	2021-09-08 16:51:38 +02:00
Francois Coppens	6cc5b1abee	Commented out compiler option that is most probably not needed.	2021-09-08 16:46:01 +02:00
v1j4y	42639bcbff	Added a TODO. #32	2021-09-07 16:43:25 +02:00
v1j4y	a41c67b94f	Working on qmckl_dgemm.	2021-09-07 16:36:26 +02:00
Francois Coppens	37d5ff61ff	- Updated Perfomance recommendations, did some rewriting of parts of the text and removed more typos.	2021-09-07 12:22:39 +02:00
Francois Coppens	78c574af49	Improved documentation and Requirements sections.	2021-09-07 11:22:54 +02:00
Francois Coppens	dcd6428c50	* Moved Helper functions to the end ... * Typo fixed	2021-09-07 09:28:36 +02:00
Anthony Scemama	236307c4d4	Merge pull request #30 from v1j4y/ao_mo_vj ... AO and MO related functions.	2021-09-06 09:48:03 +02:00
v1j4y	d704b19c13	Some improvements to the description.	2021-09-06 07:45:10 +02:00
Francois Coppens	ef04e3df9b	Added realistic tests to all kernels. Everything compiles fine.	2021-09-05 11:22:41 +02:00
Francois Coppens	435628a5d0	Finished first draft of the documentation	2021-09-02 17:56:42 +02:00
Francois Coppens	abb3461893	Put info in the wrong place.	2021-09-01 16:10:59 +02:00
Francois Coppens	bbd20ce87a	More documentation added.	2021-09-01 16:06:51 +02:00
Francois Coppens	9e58ab4bb9	Started adding anf polishing documentation.	2021-09-01 15:29:14 +02:00
Francois Coppens	978e20ac42	Removed local context var declarations from kernels and pass along context from passed arguments. #25	2021-07-30 11:48:08 +02:00
Francois Coppens	a5e58c80d7	Passing argument context instead of creating and passing a locally created context. #25	2021-07-29 11:48:38 +02:00
Francois Coppens	afc6e115d3	Resolved compiler warnings about initialising 'objects' with 'const objects'. #25	2021-07-27 08:48:28 +02:00
Francois Coppens	0e4ea1f81b	Fixed tests. Everything compiles successfully and passes all tests. #25	2021-07-27 06:59:44 +02:00
Francois Coppens	41be86fe59	Removed dependency on qmckl_threshhold() and the accompanying preprocessor definition. The break-down threshold now has to be passed explicitly as a function argument. #25	2021-07-26 17:41:21 +02:00
Francois Coppens	decd977fff	Added mixed kernel with Woodbury 3x3 and update splitting. #25	2021-07-26 12:19:29 +02:00