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
