Francois Coppens
36f930b8f7
- Removed AM_FCFLAGS = -fno-underscoring from Makefile.am again.
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- 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
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
236307c4d4
Merge pull request #30 from v1j4y/ao_mo_vj
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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 )
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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.
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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
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- 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().
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- 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
vijay gopal chilkuri
dce8cad154
Modified autogen functions to incorporate unsigned. #25
2021-07-19 18:24:19 +02:00
Francois Coppens
7849f510f4
Started integration of naive Sherman-Morrison in the org-mode file. #25
2021-07-19 17:39:01 +02:00
Francois Coppens
81f5696950
Changed internal functions to static functions. Changed function names to conform with QMCkl naming conventions. Removed irrelevant debug output. qmckl_sherman_morrison() now returns false if the denominator is too close to 0 and true if it is ok. #25
2021-07-19 16:15:28 +02:00
vijay gopal chilkuri
4e31dc4ac4
Added Tests block and set the noexport tags. #25
2021-07-19 17:34:47 +05:30
vijay gopal chilkuri
897eb3f34e
Added call to generate_f_interface in template. #25
2021-07-19 17:31:34 +05:30
vijay gopal chilkuri
6c2866967d
Added call to generate_c_interface in template. #25
2021-07-19 17:31:11 +05:30
vijay gopal chilkuri
36e414aacd
Added call to generate_c_header to template. #25
2021-07-19 17:30:10 +05:30
vijay gopal chilkuri
b0fd86db40
Added missing org file. #25
2021-07-19 15:31:07 +05:30
vijay gopal chilkuri
269f8d33d2
Added template org file for Francois. #25
2021-07-19 15:29:32 +05:30
Francois Coppens
f873b36213
First stage of QMCkl integration of Sherman-Morrison-Woodbury kernels.
2021-07-19 09:55:58 +02:00
c8cad59922
Added Fortran interfaces
2021-07-19 09:26:05 +02:00
cdf92e2464
Added AO_factor to AOs
2021-07-13 09:54:43 +02:00
75a93d12c6
Added AO polynomials
2021-07-12 15:04:21 +02:00
