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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-20 13:02:42 +01:00
Commit Graph

1221 Commits

Author SHA1 Message Date
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
0151c441bc Removed n2.h file. #22 2021-07-06 20:46:47 +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
e329d0a125 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-06-23 23:59:47 +02:00
2627368c54 Added Fortran interfaces 2021-06-23 23:58:28 +02:00
569b78666e Added Fortran interfaces 2021-06-23 23:44:20 +02:00
vijay
938f362094
Merge branch 'master' into jastrow_vj 2021-06-23 18:19:59 +05:30
vijay gopal chilkuri
7593bf7436 Added jastrow header to context. #22 2021-06-23 17:56:01 +05:30
vijay gopal chilkuri
8d9c02c05c Removed chameleon from header. #22 2021-06-23 17:34:37 +05:30
vijay gopal chilkuri
062a1b8b55 Removed advanced chameleon configure options in this user friendly build. #22 2021-06-23 17:29:39 +05:30