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Commit Graph

36 Commits

Author SHA1 Message Date
c70b7b246b Fixed Jastrow GL for spin-independent Jastrow 2023-09-27 15:56:37 +02:00
0d9af3c497 Cleaning Fortran 2023-09-22 16:41:43 +02:00
50fa3aa754 Introduced qmckl_constants module 2023-09-22 09:33:54 +02:00
cbc8b9bd58 Fixes in Fortran interface 2023-09-11 17:05:41 +02:00
1f3a08fa30 Avoid FPE in Jastrow GL 2023-08-23 14:32:33 +02:00
edbe33f40f Updated tests for Jastrow with kappa=0.6 2023-05-25 01:12:05 +02:00
1e4bf9631f Tests for qmckl_distance_rescaled 2023-05-24 23:56:19 +02:00
7987d6a18a Renamed deriv_e in to gl 2023-05-24 11:12:15 +02:00
fdf6b905bb Working on Jastrow 2023-03-30 12:34:17 +02:00
c83dc804b4 Clean VFC probes 2022-09-28 16:37:50 +02:00
Aurelien Delval
72274cda4e Conditional ignore for qmckl_probes calls in distance test 2022-09-27 14:29:30 +00:00
Aurelien Delval
f10a2fe91e Modify the vfc_ci wrapper and its config
- init and dump have to be called manually
- Few config changes to fix CI
2022-09-27 13:37:06 +00:00
222574e985 transa -> transb: Thanks to Axel Auweter ;-) 2022-06-03 15:38:02 +02:00
484c0a7d5c Documentation of Jastrow 2022-02-09 14:37:38 +01:00
53e2e7bb05 All tests pass without trexio 2022-01-06 02:28:13 +01:00
2587a046de Fixed #48 2021-10-14 21:40:14 +02:00
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
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
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
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
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
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
7c226d0a99 Finished factor_en. #22 2021-07-06 15:51:51 +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
86634c373e Changed doc for rescaled distances. #15 2021-05-26 14:22:52 +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
c02d8871d8 Function to calculate rescaled distances for elec-nucl. #15 2021-05-26 12:52:28 +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
1504330500 Added 'N' and 'T' in coord 2021-05-19 00:28:56 +02:00
ee9e3c5b55 Removed need for munit 2021-05-11 16:47:22 +02:00
c61556ef77 Working on automake 2021-05-11 11:45:49 +02:00