v1j4y
2cca7c00dd
All functions look good. Need real tests. #41
2021-10-15 14:38:44 +02:00
v1j4y
4e877810da
Initialize local energy. #41
2021-10-15 14:00:36 +02:00
v1j4y
fade372e02
Added missing provider calls for ee_pot and en_pot. #41
2021-10-15 13:48:48 +02:00
v1j4y
4167f2a1c1
Added tests for ee_pot and en_pot. #41
2021-10-15 13:05:50 +02:00
v1j4y
0928f9ea14
Moved en_pot to electron. #41
2021-10-15 12:44:37 +02:00
6d3eb35b7f
style for documentation
2021-10-15 12:09:48 +02:00
v1j4y
df6a2ade60
Fixed merge. #41
2021-10-15 10:22:47 +02:00
vijay
5a44ce39c2
Merge branch 'master' into wf_det_grad_cof
2021-10-15 07:57:17 +02:00
7538a879fc
Fix documentation
2021-10-14 21:57:28 +02:00
1a713455f8
Fixed DGEMM
2021-10-14 21:53:00 +02:00
284145be65
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-10-14 21:44:02 +02:00
2587a046de
Fixed #48
2021-10-14 21:40:14 +02:00
f8e80b2113
Remove unused variables
2021-10-14 18:54:48 +02:00
acb034e88b
Remove annoying warning in debug
2021-10-14 18:53:31 +02:00
v1j4y
c3f0348f6a
Fixed merge. #41
2021-10-14 17:27:25 +02:00
vijay
07033b9b55
Merge branch 'master' into wf_det_grad_cof
2021-10-14 17:20:23 +02:00
1e8e91b61b
Minor changes in mo
2021-10-14 16:45:40 +02:00
86c8187d7e
Fix broken builds
2021-10-14 16:32:58 +02:00
c4467abb28
Merge branch 'master' into trexio
2021-10-14 10:52:35 +02:00
4e36bba278
Fixed distcheck with updated trexio
2021-10-14 10:50:51 +02:00
v1j4y
ed5ec3c729
Fixed ctx passing in e_pot. #41
2021-10-13 18:27:04 +02:00
v1j4y
64b30dc10e
Added elec date for en_pot. #41
2021-10-13 18:26:45 +02:00
v1j4y
cff6b8a47a
Added dimension of en_pot in definition. #41
2021-10-13 18:21:59 +02:00
v1j4y
a6e625016c
Added provider to repulsion in e_pot. #41
2021-10-13 18:13:13 +02:00
v1j4y
ca61af7a3d
Added providers for ee_pot and en_pot for e_pot. #41
2021-10-13 18:07:15 +02:00
v1j4y
7bf52f0e01
Fixed provider for potential energy. #41
2021-10-13 18:02:28 +02:00
v1j4y
dcc5f09724
Fixed provider for local_energy. #41
2021-10-13 17:56:33 +02:00
v1j4y
ca5c332d85
Fixed initialization of det_adj and det_value matrices. #41
2021-10-13 16:55:12 +02:00
v1j4y
578bc43268
Fix tests for det_inv_matrix. #41
2021-10-13 16:44:19 +02:00
v1j4y
befc1a75fa
Fix bug in det_inv_matrix dimension. #41
2021-10-13 16:44:00 +02:00
vijay
19b4f93a0b
Merge branch 'master' into wf_det_grad_cof
2021-10-13 16:18:21 +02:00
Aurélien Delval
3cf86817f4
Fix merge issue with qmckl_ao.org
2021-10-13 15:01:23 +02:00
Aurélien Delval
c84deac647
Merge branch 'master' into master
2021-10-13 14:11:07 +02:00
Pablo de Oliveira Castro
9c2d01b33d
Typo in orgmode table
2021-10-13 13:19:35 +02:00
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
6afb78429a
Added new test
2021-10-13 10:10:09 +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
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
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
ecfe58a966
Fixed cppcheck in AOs
2021-10-11 22:53:50 +02:00
713008097a
Merge branch 'master' into trexio
2021-10-11 22:43:39 +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
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
5989eaac36
Added some functions for TREXIO basis
2021-10-11 17:35:40 +02:00
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
890e2de57d
Merge branch 'master' into trexio
2021-10-11 12:14:15 +02:00
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
Francois Coppens
cd978e31d7
Repeated fixes for the rest of the kernels.
...
- Context no longer corrupted due to inconsistent interface
- No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran.
- All tests pass.
2021-10-09 22:23:12 +02:00
Francois Coppens
6437591b66
Fixed
...
- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
2021-10-08 18:03:11 +02:00
v1j4y
3668851412
Improved calculation of MOs with one big dgemm. #41
2021-10-08 00:56:00 +02:00
v1j4y
fe72422918
Added det value and adjoint. #41
2021-10-07 14:13:40 +02:00
v1j4y
d24f268369
Added test for invert. #41
2021-10-07 14:01:40 +02:00
v1j4y
2735b31c12
Added alpha and beta matrices for all quantities. #41
2021-10-07 00:27:01 +02:00
v1j4y
13c9c9f358
Added fortran interface for qmckl_invert. #41
2021-10-07 00:26:35 +02:00
e5feaf9d0d
Merge branch 'master' into trexio
2021-10-06 23:44:19 +02:00
af54e7a7dc
Checking context in SM
2021-10-06 23:44:06 +02:00
9d67a29122
Read electrons from trexio
2021-10-06 23:34:58 +02:00
v1j4y
00d85528c5
Added alpha and beta det matrices. #41
2021-10-06 17:59:44 +02:00
v1j4y
cf394ce171
Fixed bug in get_det_vgl, now compiles. #41
2021-10-06 17:29:53 +02:00
v1j4y
5a280e877f
removed pointer for type variable. #41
2021-10-06 16:49:21 +02:00
vijay
e8be52e59b
Merge branch 'master' into wf_det_grad_cof
2021-10-06 10:39:13 +02:00
v1j4y
86ae704363
Improved doc. #41
2021-10-06 10:38:55 +02:00
71ad7abb7f
Fixed #40
2021-10-06 10:35:43 +02:00
6d19d416fa
Merge branch 'master' into master
2021-10-06 09:34:45 +02:00
v1j4y
d416c5dd77
Working on calculation of inverse. #41
2021-10-05 13:26:55 +02:00
v1j4y
bb21cbed69
Working on matrix inv. #41
2021-10-04 22:45:44 +02:00
v1j4y
59d4c91edf
Updated name change to header files. #41
2021-10-04 17:03:12 +02:00
v1j4y
77a6155bb0
Renamed file. #41
2021-10-04 16:53:15 +02:00
v1j4y
5e399a423e
Added det struct to context. #41
2021-10-04 16:52:13 +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
e425b24303
Added context. #41
2021-10-04 15:42:22 +02:00
v1j4y
90a560138d
Initial commit. #41
2021-10-04 09:54:34 +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
e180354cbc
Added MOs for CHBrClF
2021-09-29 00:25:50 +02:00
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
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
574ce713d2
Removed walk_num in AOs
2021-09-23 11:16:54 +02:00
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
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
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
v1j4y
65a9b79b7c
Added Properties for interface auto generation.
2021-09-14 12:13:17 +02:00
Pablo de Oliveira Castro
7a082a44eb
Merge branch 'master' into master
2021-09-13 08:16:33 +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
5bedc582b5
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-09-09 09:32:40 +02:00
007ae2f9a4
Comments
2021-09-09 09:32:36 +02:00
François Coppens
004ec2a2a7
Merge branch 'TREX-CoE:master' into sherman-morrison-woodbury
2021-09-08 16:51:38 +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
Aurélien Delval
c53c982337
Correct the qmckl_probes documentation
...
There were a few errors/omissions in the doc section describing the
probes. This have been corrected/made clearer.
2021-09-07 15:24:54 +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
Aurélien Delval
78fdbfca77
Increase the value of epsilon when vfc_ci is enabled
...
The previous value of epsilon, which was pulled form the qmckl_context
and reused fot the qmckl probes, was arout 4.10^-16. It's a good value
to use for the tests with IEEE arithmetic, however, MCA introduces some
noise which is at this order of magnitude, and caused one probe in
particular to fail, while its accuracy was actually satisfying.
This value is now multiplied by 16 if VFC_CI is defined (to ask for 4
less significant digits in base 2), which makes more sense for MCA.
2021-09-06 16:34:48 +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
Aurélien Delval
703031b16f
Fix indentation of lists in documentations
...
Line breaks in the lists of the documentation appeared in the file
preview. They have been removed so that all of its text belongs
correctly to eac bullet point.
2021-09-02 11:56:56 +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
Aurelien Delval
e3ec28ad40
Add qmckl_probes description to the code documentation
2021-08-31 09:18:17 +00:00
Aurelien Delval
e75d249474
Correctly ignore problematic checks for vfc_ci
...
Some checks in the AO test were not correctly ignored by the
preprocessor when vfc_ci support was enabled. This caused the test to
fail unexpectedly and made it impossible to get data from it in vfc_ci.
2021-08-30 15:59:11 +00:00
Aurelien Delval
291ea5441d
Correctly ignore asserts for vfc_ci
...
Some asserts where not correctly ignored with vfc_ci and caused tests to
exit prematurely when compiling the library with Verificarlo and using
stochastic backends.
2021-08-24 19:16:49 +00:00
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
Aurélien Delval
eb8d75c247
Add accuracy target in distance and AO probes
...
The target has been set to 1d.-14 (or epsilon), because this was the value already
used in the tests. However this might not be the best choice with the
non-deterministic backend, so it might be necessary to adjust it in the
future.
Also, the expectedValue argument has been set to 0 since it is not used.
(the tests checks have already been written anyway)
2021-07-27 15:50:33 +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
Aurélien Delval
66a35e2fc0
Fix Makefile.am and change probes name
2021-07-25 15:36:14 +02:00
Aurélien Delval
e443790806
Place/rename new probes in both distance and AO tests
2021-07-24 13:19:09 +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
Aurélien Delval
ce24885979
Correct tests and put C(2,2) in distance probes
...
Since we don't need to place probs on all matrices, a simple solution
seems to monitor one element of the matrix. A solution could be to
compute a matrix norm / residual but this would make the tests more
complex.
2021-07-23 15:19:12 +02:00
Aurélien Delval
cbf1bd8de8
Fix replace error in AO
2021-07-23 12:28:27 +02:00
Aurélien Delval
68dc374422
Merge branch 'master' of https://github.com/TREX-CoE/qmckl into TREX-CoE-master
2021-07-23 12:27:18 +02:00
Aurélien Delval
145f4fba40
Add the qmckl_probes interface ( #2 )
...
* comment
* Update distance test code
The distance test has been updated to the latest version, with a first attempt at using vfc_probes inside it
* Functional implementation of vfc_probes in the distance tests
This commit has the first functional vfc_ci tests. Verificarlo tests
should be written over the existing tests, and they can be enabled with
the following configure command:
QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-maintainer-mode --enable-vfc_ci CC="verificarlo-f -Mpreprocess -D VFC_CI" FC="verificarlo-f -Mpreprocess -D VFC_CI" --host=x86_64
The --enable-vfc_ci flag will trigger the linking of the vfc_ci
library. Moreover, as of now, the "-Mpreprocess" and "-D VFC_CI" flags
have to be specified directly here. There is probably an appropriate
macro to place those flags into but I couldn't find it yet, and could
only manage to build the tests this way.
When the VFC_CI preprocessor is defined, somme additional code to
register and export the test probes can be executed (see
qmckl_distance.org).
As of now, the tests are built as normal, even though they are expected
to fail :
make all
make check
From there, the test_qmckl_distance (and potentially the others)
executable can be called at will. This will typically be done
automatically by vfc_ci, but one could manually execute the executable
by defining the following env variables :
VFC_PROBES_OUTPUT="test.csv" VFC_BACKENDS="libinterflop_ieee.so"
depending on the export file and the Verificarlo backend to be used.
The next steps will be to define more tests such as this one, and to
integrate them into a Verificarlo CI workflow (by writing a
vfc_tests_config.json file and using the automatic CI setup
command).
* Error in FOrtran interface fixed
* Added missing Fortran interfaces
* Modify distance test and install process integration
All probes are now ignored using only the preprocessor (instead
of checking for a facultative argument) in the distance test.
Moreover,preprocessing can now be enabled correctly using FCFLAGS
(the issue seemed to come from the order of the arguments passed
to gfortran/verificarlo-f with the preprocessor arg having to come
first).
* Add vfc_probes to AO tests
vfc_probes have been added to qmckl_ao.org in the same way as
qmckl_distance.org, which means that it can be enabled or disabled at
compile time using the --enable-vfc_ci option.
qmckl_distance.org has been slightly modified with a better indentation,
and configure.ac now adds the "-D VFC_CI" flag to CFLAGS when vfc_ci is
enabled.
* Start work on the vfc tests config file and on a probes wrapper
The goal in the next few commits is to make the integration of
vfc_probes even easier by using a wrapper to vfc_probe dedicated to
qmckl. This will make it easier to create a call to vfc_probe that can be
ignored if VFC_CI is not defined in the preprocessor. Once this is done,
the integration will be completed by trying to create an actual workflow
to automatically build the library and execute CI tests.
* Moved qmckl_probes out of src
As of now, qmckl_probes have been moved to tools, and can be built via a
bash script. This approach seems to make more sense, as this should not
be a part of the library itself, but an additional tool to test it.
* Functional Makefile setup to enable qmckl_probes
The current setup builds qmck_probes by adding it to the main QMckl
libray (by adding it to the libtool sources). The Fortran interface's
module still need to be compiled separately.
TODO : Clean the build setup, improve integration in qmckl_tests and
update tests in qmckl_ao with the new syntax.
* New probes syntax in AO tests
* Clean the probes/Makefile setup
The Fortran module is now built a the same time than the main library.
The commit also adds a few fixes in the tests and probes wrapper.
Co-authored-by: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
2021-07-23 12:01:14 +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
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
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
fba34e4982
Addd AO functions
2021-07-09 00:45:17 +02:00
e8a5103c92
Changed order of indices in AOs
2021-07-08 19:25:15 +02:00
vijay gopal chilkuri
af978e1b03
Everything good. Ready for merge. #22
2021-07-08 12:22:28 +05:30
vijay gopal chilkuri
45bc54d0f9
Reinstated tests for een_rescaled_n. #22
2021-07-08 12:11:26 +05:30
vijay gopal chilkuri
bcba93ee7e
Reinstated tests for een_rescaled_e. #22
2021-07-08 12:09:22 +05:30
vijay gopal chilkuri
c8aef0d9ac
Reinstated tests for factor_en_deriv_e. #22
2021-07-08 12:07:13 +05:30
vijay gopal chilkuri
2cd5a31cba
Fixed bug in type_nucl_vector dim. #22
2021-07-08 12:03:42 +05:30
vijay gopal chilkuri
672f0e771c
Fixed bug in factor_en. #22
2021-07-08 11:58:46 +05:30
vijay gopal chilkuri
be341f3afd
Reinstated tests for factor_en. #22
2021-07-08 11:53:13 +05:30
vijay gopal chilkuri
0575638e5b
Reinstate tests for factor_ee_deriv_e. #22
2021-07-08 11:49:52 +05:30
vijay gopal chilkuri
0342449621
Reinstate tests for factor_ee. #22
2021-07-08 11:41:32 +05:30
vijay gopal chilkuri
371b943aac
Fixed some bugs in aord_vector dims. #22
2021-07-08 11:36:47 +05:30
vijay gopal chilkuri
dcff0cf4b4
Fixed bug in bord_vector dimension. #22
2021-07-08 11:30:07 +05:30
vijay gopal chilkuri
1821089880
Testing IX. #22
2021-07-08 11:10:10 +05:30
vijay gopal chilkuri
c838dabe3c
Fix for type_nucl_vector. #22
2021-07-08 10:59:24 +05:30
vijay gopal chilkuri
b1d63752fb
Fixed some warnings. #22
2021-07-08 10:40:24 +05:30
vijay gopal chilkuri
751d918147
Fixed size_t to int64_t. #22
2021-07-08 10:28:15 +05:30
vijay
cf9c3c0e3d
Merge branch 'master' into jastrow_vj
2021-07-08 10:10:13 +05:30
3ac753cc0a
Debugging AOs
2021-07-08 01:25:09 +02:00
vijay gopal chilkuri
0383b29b88
Testing - VIII. #22
2021-07-07 22:09:08 +05:30
vijay gopal chilkuri
a09c29eb64
Testing - VII. #22
2021-07-07 22:02:27 +05:30
vijay gopal chilkuri
0391efe5b8
Testing - VI. #22
2021-07-07 21:04:33 +05:30
vijay gopal chilkuri
c4b60c25f6
Testing - V. #22
2021-07-07 20:55:46 +05:30
vijay gopal chilkuri
e821fab575
Testing - IV. #22
2021-07-07 20:53:10 +05:30
vijay gopal chilkuri
49a3b3d414
Testing - III. #22
2021-07-07 20:48:49 +05:30
vijay gopal chilkuri
478ce7cc38
Testing - II. #22
2021-07-07 20:45:55 +05:30
vijay gopal chilkuri
22c8f01bab
Testing. #22
2021-07-07 20:41:25 +05:30
vijay gopal chilkuri
dce0d9373e
Part 1 test. #22
2021-07-07 20:30:19 +05:30
vijay gopal chilkuri
acf2dc217e
Checking tests. #22
2021-07-07 20:22:51 +05:30
vijay gopal chilkuri
1fb5615035
Commented some tests. #22
2021-07-07 20:17:45 +05:30
vijay gopal chilkuri
21937c1e36
Activated all tests. #22
2021-07-07 19:56:58 +05:30
vijay gopal chilkuri
9d46ed28c5
Activated tests 1. #22
2021-07-07 19:46:18 +05:30
vijay gopal chilkuri
48436607d6
Activated header. #22
2021-07-07 19:42:07 +05:30
vijay gopal chilkuri
852e12ce91
Fixed names of argument lists. #22
2021-07-07 19:37:58 +05:30
vijay gopal chilkuri
56eae6d0ea
Fix for kind in call to iand. #22
2021-07-07 19:22:15 +05:30
vijay gopal chilkuri
b4c7a8b0ac
Removed jastrow tests for debugging github ci. #22
2021-07-07 19:18:11 +05:30
vijay gopal chilkuri
1b74243155
Done with factor_een_deriv_e. Needs testing. #22
2021-07-07 18:08:56 +05:30
vijay gopal chilkuri
9b697278d7
Added derivatives of rescale_een_e and rescale_een_n. #22
2021-07-07 17:49:03 +05:30
Aurélien Delval
d0eb207404
Integration of Verificarlo CI tests ( #1 )
...
* comment
* Update distance test code
The distance test has been updated to the latest version, with a first attempt at using vfc_probes inside it
* Functional implementation of vfc_probes in the distance tests
This commit has the first functional vfc_ci tests. Verificarlo tests
should be written over the existing tests, and they can be enabled with
the following configure command:
QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-maintainer-mode --enable-vfc_ci CC="verificarlo-f -Mpreprocess -D VFC_CI" FC="verificarlo-f -Mpreprocess -D VFC_CI" --host=x86_64
The --enable-vfc_ci flag will trigger the linking of the vfc_ci
library. Moreover, as of now, the "-Mpreprocess" and "-D VFC_CI" flags
have to be specified directly here. There is probably an appropriate
macro to place those flags into but I couldn't find it yet, and could
only manage to build the tests this way.
When the VFC_CI preprocessor is defined, somme additional code to
register and export the test probes can be executed (see
qmckl_distance.org).
As of now, the tests are built as normal, even though they are expected
to fail :
make all
make check
From there, the test_qmckl_distance (and potentially the others)
executable can be called at will. This will typically be done
automatically by vfc_ci, but one could manually execute the executable
by defining the following env variables :
VFC_PROBES_OUTPUT="test.csv" VFC_BACKENDS="libinterflop_ieee.so"
depending on the export file and the Verificarlo backend to be used.
The next steps will be to define more tests such as this one, and to
integrate them into a Verificarlo CI workflow (by writing a
vfc_tests_config.json file and using the automatic CI setup
command).
* Error in FOrtran interface fixed
* Added missing Fortran interfaces
* Modify distance test and install process integration
All probes are now ignored using only the preprocessor (instead
of checking for a facultative argument) in the distance test.
Moreover,preprocessing can now be enabled correctly using FCFLAGS
(the issue seemed to come from the order of the arguments passed
to gfortran/verificarlo-f with the preprocessor arg having to come
first).
* Add vfc_probes to AO tests
vfc_probes have been added to qmckl_ao.org in the same way as
qmckl_distance.org, which means that it can be enabled or disabled at
compile time using the --enable-vfc_ci option.
qmckl_distance.org has been slightly modified with a better indentation,
and configure.ac now adds the "-D VFC_CI" flag to CFLAGS when vfc_ci is
enabled.
Co-authored-by: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
2021-07-07 13:42:42 +02:00
vijay gopal chilkuri
55ac5b3787
Added factor_een. #22
2021-07-07 14:06:18 +05:30
vijay gopal chilkuri
e0a291d4a7
Finalizing things before factor_een. #22
2021-07-07 13:40:28 +05:30
vijay gopal chilkuri
b6bb9be359
Finished een_rescale_n. #22
2021-07-07 12:40:23 +05:30
vijay gopal chilkuri
a7c1fe526e
Working on factor_een. #22
2021-07-07 11:23:04 +05:30
vijay gopal chilkuri
2af6e36252
Reinstated all tests. #22
2021-07-06 21:29:42 +05:30
vijay gopal chilkuri
2055cc59be
Reinstated some tests. #22
2021-07-06 21:24:44 +05:30
vijay gopal chilkuri
dfd1b01cbd
Testing include of n2 file. #22
2021-07-06 20:58:11 +05:30
vijay gopal chilkuri
5d17992339
Removed n2 header from jastrow tests. #22
2021-07-06 20:55:15 +05:30
vijay gopal chilkuri
a94c6a598a
Fixed issue with tests header. Reinstated Jastrow tests. #22
2021-07-06 20:37:08 +05:30
vijay gopal chilkuri
9b55720fa0
Removed jastrow tests for checking github ci. #22
2021-07-06 20:05:03 +05:30
vijay gopal chilkuri
4c20982d6f
Fixed memory lead in malloc caught by valgrind. #22
2021-07-06 19:49:22 +05:30
vijay gopal chilkuri
9df44ee026
Finished factor_en_deriv_e. #22
2021-07-06 18:57:14 +05:30
vijay gopal chilkuri
b0f4069c5b
Removed asserts for checking github build. #22
2021-07-06 17:13:39 +05:30
vijay gopal chilkuri
a5a1e6dc2f
Fixed unused variables warning. #22
2021-07-06 17:12:31 +05:30
vijay gopal chilkuri
0f761ae86c
Working on factor_en_deriv_e. #22
2021-07-06 16:20:17 +05:30
vijay gopal chilkuri
7c226d0a99
Finished factor_en. #22
2021-07-06 15:51:51 +05:30
vijay gopal chilkuri
0df816c0ba
Finished ee_deriv_e. #20
2021-07-06 12:57:14 +05:30
vijay gopal chilkuri
c9decf482f
Working on factor_ee_deriv_e. #22
2021-07-05 22:58:04 +05:30
vijay
9b5c14b284
Merge branch 'master' into jastrow_vj
2021-07-05 18:34:38 +05:30
vijay gopal chilkuri
360587ef36
Factor ee implemented. #22
2021-07-05 18:32:05 +05:30
vijay gopal chilkuri
ad824d0f71
Renamed test file to n2 and fixed a few bugs. #162
2021-07-05 14:37:09 +05:30
f9219ad204
Added fortran interfaces
2021-07-04 15:19:57 +02:00
04ed140e85
Added missing Fortran interfaces
2021-06-27 15:48:46 +02:00
f005f587e7
Error in FOrtran interface fixed
2021-06-25 17:37:45 +02:00
vijay gopal chilkuri
931d364b1d
Jastrow specific test b2.h header added. #22
2021-06-25 11:54:53 +05:30
vijay gopal chilkuri
32c0e7c723
Added function to compute asymmetric factor. #22
2021-06-25 08:54:50 +05:30
vijay gopal chilkuri
7bac20bfae
Check if electron is provided in provide shell vgl.
2021-06-25 07:48:54 +05:30
vijay gopal chilkuri
97ad53fd76
Added public get and set functions. #22
2021-06-25 07:48:08 +05:30
vijay gopal chilkuri
01516c84c5
Added checking providers for electron and nucleus distance. #22
2021-06-24 17:32:42 +05:30
vijay gopal chilkuri
de65455eee
moved the provided function. #22
2021-06-24 17:26:24 +05:30
vijay gopal chilkuri
06ad700b29
Started work on finalizing Jastrow. #22
2021-06-24 17:09:39 +05:30
vijay gopal chilkuri
d487b5365f
Implemented setters and getters. #22
2021-06-24 17:05:16 +05:30
vijay
88977ea349
Merge branch 'master' into jastrow_vj
2021-06-24 14:46:47 +05:30
vijay gopal chilkuri
04de6a5b52
Fixed typos and bugs. #22
2021-06-24 14:44:43 +05:30
vijay gopal chilkuri
c945514e56
Added all the required tables and data for Jastrow. #22
2021-06-24 14:42:33 +05:30
bd86faf1a6
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-06-24 00:18:24 +02:00
616815b9b4
comment
2021-06-24 00:18:19 +02:00
2627368c54
Added Fortran interfaces
2021-06-23 23:58:28 +02:00
vijay gopal chilkuri
7593bf7436
Added jastrow header to context. #22
2021-06-23 17:56:01 +05:30
vijay gopal chilkuri
5461d75161
Added jastrow context. #22
2021-06-23 17:27:01 +05:30
vijay gopal chilkuri
25b30382dc
Modified library function. #20
2021-06-23 15:08:38 +05:30
vijay gopal chilkuri
b63f28ee72
Working on context.
2021-06-23 14:25:59 +05:30
vijay gopal chilkuri
fe0d51b968
Started working on Jastrow. #20
2021-06-23 12:18:43 +05:30
vijay gopal chilkuri
a0087ee4f2
Merge branch 'rescaled_deriv_vj' into chameleon_build_vj
2021-06-23 11:31:07 +05:30
vijay gopal chilkuri
5a9f6da803
Renamed nucleus_kappa to rescale_factor_kappa after merge. #17
2021-06-23 11:22:02 +05:30
vijay
4c3479d1bd
Merge branch 'master' into rescaled_deriv_vj
2021-06-23 06:10:50 +05:30
6b2c188475
Computation of shells
2021-06-22 23:33:09 +02:00
f8cb4d5ec4
Merge branch 'master' into rescaled_deriv_vj
2021-06-22 22:45:13 +02:00
vijay gopal chilkuri
2ef767faaf
Fixed format in context definition for electrons. #17
2021-06-22 21:05:18 +05:30
vijay gopal chilkuri
4d7e334da7
Fixed format in context definition for electrons. #20
2021-06-22 21:03:39 +05:30
vijay gopal chilkuri
1bbded3153
Added doc for en distances. #17
2021-06-22 18:28:42 +05:30
vijay gopal chilkuri
fc8cb4a5a8
Added proper tests for ee and en rescaled distances. #17
2021-06-22 18:26:05 +05:30
0db9c6009d
Ideas for improvement
2021-06-14 12:53:38 +02:00
4bcb9b980c
Implemented AO primitives
2021-06-10 23:54:39 +02:00
4ae5517641
Working on AOs
2021-06-10 00:10:19 +02:00
8090edc771
Fix AO tests
2021-06-03 22:34:23 +02:00
58cd3f009d
Added test data for ch3clbrf
2021-06-03 18:26:00 +02:00
d88ade486b
Clean cppcheck
2021-06-03 01:48:26 +02:00
36293d892e
Clean configure
2021-06-03 01:32:50 +02:00
vijay gopal chilkuri
45670c83d6
Improved doc. #17
2021-06-01 13:45:09 +05:30
vijay gopal chilkuri
e802e8d8f2
Added en_distance_rescaled derivatives vs e. #17
2021-06-01 13:43:13 +05:30
vijay gopal chilkuri
b2995f3073
Fixed typo in org block header. #17
2021-06-01 13:27:38 +05:30
vijay gopal chilkuri
cb70c1f568
Created a function to provide the derivative functions along with Doc. #17
2021-06-01 13:01:14 +05:30
vijay gopal chilkuri
55d749f5c6
First a function to take the derivative vs e coords. #17
2021-06-01 13:00:26 +05:30
vijay gopal chilkuri
59f284d765
Added variables and doc for derivatives of ee_distance_rescaled. #17
2021-06-01 10:31:26 +05:30
vijay gopal chilkuri
86634c373e
Changed doc for rescaled distances. #15
2021-05-26 14:22:52 +05:30
vijay gopal chilkuri
7924600602
Extended error arg list to 20 and restored nuclear charge test. #15
2021-05-26 14:21:11 +05:30
vijay gopal chilkuri
1208ddd73b
Added checks for LDB and LDC in qmckl_distance. #15
2021-05-26 14:08:09 +05:30
vijay gopal chilkuri
43197f390a
Changed variable kappa etc to rescaled_factor_kappa. #15
2021-05-26 13:32:48 +05:30
vijay gopal chilkuri
2e955f230d
Fixed distances_rescaled. #15
2021-05-26 13:19:31 +05:30
vijay gopal chilkuri
7f9117434d
Finished adding all rescaled distances. Need to add tests. #15
2021-05-26 13:03:54 +05:30
vijay gopal chilkuri
c02d8871d8
Function to calculate rescaled distances for elec-nucl. #15
2021-05-26 12:52:28 +05:30
vijay gopal chilkuri
ef51934c7c
Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15
2021-05-26 11:59:03 +05:30
vijay gopal chilkuri
f416799623
Completed tests for qmckl_error and added expression for rescaled distances. #15
2021-05-26 09:36:38 +05:30
vijay gopal chilkuri
e3a08947bd
Working on rescaled distances. #15
2021-05-25 17:48:25 +05:30
vijay gopal chilkuri
8fc3aa9330
Added test for qmckl_set_error and qmckl_get_error. #15
2021-05-25 17:16:21 +05:30
vijay gopal chilkuri
7c7a166bb8
Added test for qmckl_est_error. #15
2021-05-25 13:34:33 +05:30
vijay gopal chilkuri
97e74c6c3f
Working on tests for QMCKL_ERROR. #15
2021-05-25 13:29:37 +05:30
vijay gopal chilkuri
9479ec51ff
Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15
2021-05-25 13:07:24 +05:30
2bbef647f5
No bugs with Clang static analyzer
2021-05-19 22:49:32 +02:00
bbb6fac5db
Added cppcheck
2021-05-19 01:49:41 +02:00
16595f898b
Fixed Makefile
2021-05-19 01:35:34 +02:00
1504330500
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
d78890e31b
Added eN distances
2021-05-18 12:32:28 +02:00
f2b109e14b
Added nucleus
2021-05-16 01:31:08 +02:00
0fea378698
Improve electron module
2021-05-15 23:19:13 +02:00
b7a0f608c8
removed malloc.h
2021-05-12 23:57:40 +02:00
e65fa310d3
removed malloc.h
2021-05-12 23:51:59 +02:00
5c40916bf3
Fixed module depend
2021-05-12 01:51:26 +02:00
4adcfa1df4
Complete build OK
2021-05-12 00:22:51 +02:00
ee9e3c5b55
Removed need for munit
2021-05-11 16:47:22 +02:00
d4711206f0
Introduced qmckl.h in org files
2021-05-11 13:57:23 +02:00
90474fee2d
parallel tangle OK
2021-05-11 12:34:12 +02:00
c61556ef77
Working on automake
2021-05-11 11:45:49 +02:00
