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Author SHA1 Message Date
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
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
vijay gopal chilkuri
d2eb9f5a5d Added interfaces and fortran versions and fixed return for smw2s. #25 2021-07-23 19:58:24 +02:00
Francois Coppens
159fb149a4 Added Woobury 3x3, 2x2 and Sherman-Morrison-Splitting mixed kernels. Compiles fine but test still fail. #25 2021-07-23 18:28:25 +02:00
vijay
3f4ace0425
Merge branch 'master' into sherman-morrison-woodbury 2021-07-23 15:08:31 +02:00
Pablo de Oliveira Castro
e5806e676b
Make sure qmckl.h can be imported from C++ (#26) 
When qmckl.h is included in a C++ file wrap the definitions in
an extern "C" block to avoid mangling.
 2021-07-23 09:02:25 +02:00
vijay gopal chilkuri
90b6333560 Splitting tests bug fix. #25 2021-07-22 18:20:20 +02:00
Francois Coppens
e1b325ab18 Added Sherman-Morrison with update splitting. For now the headers for qmckl_slagel_splitting_c and qmckl_sherman_morrison_splitting_c are not generated. #25 2021-07-22 18:05:39 +02:00
Francois Coppens
c6d00d5c5b Added and tested Woodbury 3x3 kernel to QMCkl. 
Residual = wb3 14 9.92936e-07 1.90518e-11
ok -- cycle 14

Residual = qmckl_wb3 14 9.92936e-07 1.90518e-11
ok -- cycle 14. #25
 2021-07-22 11:41:47 +02:00
vijay gopal chilkuri
fdb8f5d50a changed unsigned int to uint64_t for consistency. #25 2021-07-22 09:59:02 +02:00
vijay gopal chilkuri
83dbab7f6b Try not to export org-mode lisp stuff. #25 2021-07-21 17:56:04 +02:00
vijay gopal chilkuri
081e27dd92 Bug fix in tests. #25 2021-07-21 17:42:48 +02:00
Francois Coppens
11eee81f84 - Added Woodbury 2x2 to org-mode file. QMCkl compiles but the testsuite fails with a segementation fault. #25 2021-07-21 17:31:25 +02:00
vijay gopal chilkuri
04d2ec2d70 Added an example usage of qmckl_sherman_morrison function as a test. #25 2021-07-20 19:34:51 +02:00
vijay gopal chilkuri
6b847d6dd3 Everything comipiles smoothly. Fixed link issue. #25 2021-07-20 16:58:38 +02:00
Francois Coppens
7b2a8caeab - Added documentation to helper functions 
- Removed redundant #include qmckl.h
- Commented out the #ifdef DEBUG ... #endif blocks
- Changed Sherman-Morrison break-down check to use qmckl_exit_code qmckl_sherman_morrison_threshold double* const thresh ). #25
 2021-07-20 12:09:43 +02:00
Francois Coppens
f325f4feda - Replaced <cmath> with <math.h> and std::fabs() with fabs(). 
- Changed return values 'true' and 'false' to `QMCKL_SUCCESS` and `QMCKL_FAILURE`.
- Commented out the '#ifdef DEBUG ... #endif' blocks because debug messages are not implemented yet. #25
 2021-07-20 11:40:27 +02:00
Francois Coppens
80c9a2291c Replaced <cmath> with <math.h> and std::fabs() with fabs() to be C-complient. #25 2021-07-20 11:15:33 +02:00
vijay gopal chilkuri
dcb4816941 Added threshold function. Tests still dont compile. #25 2021-07-20 10:51:21 +02:00
vijay gopal chilkuri
6e047046f4 Get the sherman morrison to compile. Tests still dont compile. #25 2021-07-19 18:25:10 +02:00