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Commit Graph

562 Commits

Author SHA1 Message Date
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
e39a27db08
Merge pull request #23 from v1j4y/jastrow_vj
Jastrow Factor
2021-07-08 08:57:48 +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
704fddc7a5 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-07-08 01:25:17 +02:00
3ac753cc0a Debugging AOs 2021-07-08 01:25:09 +02:00
48855aa2ac Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-07-07 19:09:18 +02:00
8710a14d5a Download test-suite.log as artifact 2021-07-07 19:09:03 +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