mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Merge pull request #27 from PurplePachyderm/master
Integration of Verificarlo CI
This commit is contained in:
GitHub
commit
8d190de55a
51
.github/workflows/vfc_test_workflow.yml
vendored
Normal file
51
.github/workflows/vfc_test_workflow.yml
vendored
Normal file
@ -0,0 +1,51 @@
|
||||
# This workflow will be executed when master is updated:
|
||||
# it will run the configured tests and upload the results on vfc_ci_master.
|
||||
|
||||
name: "Verificarlo CI (master)"
|
||||
|
||||
on:
|
||||
# Triggers the workflow when master is updated
|
||||
push:
|
||||
branches: [ master ]
|
||||
|
||||
workflow_dispatch:
|
||||
|
||||
|
||||
jobs:
|
||||
run_verificarlo_tests:
|
||||
runs-on: ubuntu-latest
|
||||
container: verificarlo/verificarlo
|
||||
|
||||
steps:
|
||||
- uses: actions/checkout@v2
|
||||
with:
|
||||
fetch-depth: 0
|
||||
|
||||
- name: Install dependencies
|
||||
run: |
|
||||
ln -s /usr/bin/python3 /usr/bin/python
|
||||
apt update
|
||||
apt -y install emacs pkg-config
|
||||
|
||||
- name: Run tests
|
||||
run: vfc_ci test -g -r
|
||||
|
||||
- name: Commit test results
|
||||
run: |
|
||||
git_hash=$(git rev-parse --short "$GITHUB_SHA")
|
||||
|
||||
git config --local user.email "action@github.com"
|
||||
git config --local user.name "GitHub Action"
|
||||
|
||||
git checkout vfc_ci_master
|
||||
mkdir -p vfcruns
|
||||
mv *.vfcrun.h5 vfcruns
|
||||
git add vfcruns/*
|
||||
git commit -m "[auto] New test results for commit ${git_hash}"
|
||||
git push
|
||||
|
||||
- name: Upload raw results as artifacts
|
||||
uses: actions/upload-artifact@v2
|
||||
with:
|
||||
name: ${{github.sha}}.vfcraw
|
||||
path: ./*.vfcraw.h5
|
||||
3
.gitignore
vendored
3
.gitignore
vendored
@ -13,6 +13,8 @@ config.status
|
||||
config.sub
|
||||
configure
|
||||
generated.mk
|
||||
.vfcwrapper.o
|
||||
libtool
|
||||
m4/libtool.m4
|
||||
m4/ltoptions.m4
|
||||
m4/ltsugar.m4
|
||||
@ -20,6 +22,7 @@ m4/ltversion.m4
|
||||
m4/lt~obsolete.m4
|
||||
qmckl-*.tar.gz
|
||||
qmckl.mod
|
||||
qmckl_probes_f.mod
|
||||
qmckl.pc
|
||||
stamp-h1
|
||||
tools/compile
|
||||
|
||||
26
Makefile.am
26
Makefile.am
@ -30,6 +30,9 @@
|
||||
# OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
|
||||
# OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
|
||||
|
||||
if VFC_CI
|
||||
AM_LDFLAGS=-lvfc_probes -lvfc_probes_f
|
||||
endif
|
||||
|
||||
ACLOCAL_AMFLAGS = -I m4
|
||||
|
||||
@ -38,7 +41,7 @@ VERSION_MINOR = @VERSION_MINOR@
|
||||
VERSION_PATCH = @VERSION_PATCH@
|
||||
|
||||
SUBDIRS =
|
||||
CLEANFILES = qmckl.mod
|
||||
CLEANFILES = qmckl.mod qmckl_probes_f.mod
|
||||
EXTRA_DIST =
|
||||
|
||||
pkgconfigdir = $(libdir)/pkgconfig
|
||||
@ -53,6 +56,8 @@ test_qmckl_fo = tests/qmckl_f.o
|
||||
src_qmckl_f = src/qmckl_f.f90
|
||||
src_qmckl_fo = src/qmckl_f.o
|
||||
header_tests = tests/chbrclf.h tests/n2.h
|
||||
qmckl_probes_src = src/qmckl_probes.h src/qmckl_probes.c src/qmckl_probes_f.f90
|
||||
|
||||
|
||||
fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
|
||||
dist_fortran_DATA = $(qmckl_f)
|
||||
@ -60,11 +65,11 @@ dist_fortran_DATA = $(qmckl_f)
|
||||
AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
|
||||
|
||||
lib_LTLIBRARIES = src/libqmckl.la
|
||||
src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests)
|
||||
src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(header_tests) $(qmckl_probes_src)
|
||||
|
||||
export qmckl_f qmckl_h srcdir
|
||||
|
||||
CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)
|
||||
CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)
|
||||
|
||||
htmlize_el=share/doc/qmckl/html/htmlize.el
|
||||
|
||||
@ -91,6 +96,15 @@ $(src_qmckl_fo): $(src_qmckl_f)
|
||||
$(src_qmckl_f): $(srcdir)/$(qmckl_f)
|
||||
cp $(srcdir)/$(qmckl_f) $(src_qmckl_f)
|
||||
|
||||
src/qmckl_probes.c:
|
||||
cp $(srcdir)/tools/qmckl_probes.c $(srcdir)/src/qmckl_probes.c
|
||||
|
||||
src/qmckl_probes.h:
|
||||
cp $(srcdir)/tools/qmckl_probes.h $(srcdir)/src/qmckl_probes.h
|
||||
|
||||
src/qmckl_probes_f.f90:
|
||||
cp $(srcdir)/tools/qmckl_probes_f.f90 $(srcdir)/src/qmckl_probes_f.f90
|
||||
|
||||
share/doc/qmckl/html/index.html: share/doc/qmckl/html/README.html
|
||||
$(ln_s_verbose)cd share/doc/qmckl/html/ && \
|
||||
rm -rf index.html && \
|
||||
@ -109,7 +123,7 @@ dist_src_DATA = $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES)
|
||||
|
||||
BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h) $(header_tests)
|
||||
|
||||
CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES) $(header_tests)
|
||||
CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) share/doc/qmckl/html/index.html $(EXPORTED_FILES) $(header_tests)
|
||||
|
||||
EXTRA_DIST += \
|
||||
tools/build_doc.sh \
|
||||
@ -156,14 +170,14 @@ $(htmlize_el):
|
||||
$(srcdir)/tools/install_htmlize.sh $(htmlize_el)
|
||||
|
||||
tests/chbrclf.h: $(qmckl_h)
|
||||
|
||||
|
||||
tests/n2.h: $(qmckl_h)
|
||||
|
||||
generated.mk: $(ORG_FILES)
|
||||
$(PYTHON) $(srcdir)/tools/build_makefile.py
|
||||
|
||||
cppcheck: cppcheck.out
|
||||
|
||||
|
||||
cppcheck.out: $(qmckl_h)
|
||||
cd src/ && \
|
||||
cppcheck --addon=cert -q --error-exitcode=0 \
|
||||
|
||||
27
TODO.org
27
TODO.org
@ -1,3 +1,5 @@
|
||||
#+STARTUP: showeverything
|
||||
|
||||
* Set up CI on Travis
|
||||
* Write tests
|
||||
|
||||
@ -19,3 +21,28 @@ context.
|
||||
* Put pictures
|
||||
* Make the Makefile part of the documented code ?
|
||||
* Put the data-flow graph in the code.
|
||||
|
||||
* Verificarlo TODO
|
||||
These are installation instructions for
|
||||
verificarlo which needs to be moved to
|
||||
an appropriate place at some point.
|
||||
** Compilation and Testing
|
||||
|
||||
The following steps were required to get
|
||||
the verificarlo version up and running on
|
||||
an Ubuntu 20.04 laptop.
|
||||
|
||||
1. Compilers
|
||||
a. clang - For e.g. clang-7
|
||||
b. flang - For e.g. flang-7 : Care needs to be taken
|
||||
that the flang version
|
||||
is compatible with the
|
||||
clang version used.
|
||||
There are known issues
|
||||
with using oneAPI due
|
||||
to flang being incompatible
|
||||
with oneAPI supplied clang.
|
||||
c. gcc - For e.g. gcc-7
|
||||
|
||||
2. Environment varibales
|
||||
a. VFC_BACKENDS - For e.g. `VFC_BACKENDS="libinterflop_ieee.so"`
|
||||
|
||||
18
ci_install.sh
Executable file
18
ci_install.sh
Executable file
@ -0,0 +1,18 @@
|
||||
#!/bin/bash
|
||||
|
||||
# This scripts is meant to be used by Verificarlo CI to automatically install
|
||||
# the library dependencies and build it with Verificarlo with vfc_probes support
|
||||
# enabled.
|
||||
|
||||
./autogen.sh
|
||||
QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install \
|
||||
--enable-silent-rules --enable-maintainer-mode --enable-vfc_ci --host=x86_64 \
|
||||
CC="verificarlo-f" FC="verificarlo-f"
|
||||
|
||||
make all
|
||||
# Here we build the test suite, but expect it to fail because it is run without
|
||||
# specifying VFC_BACKENDS. However, the generated executables will be reused
|
||||
# individually by the CI.
|
||||
make check
|
||||
|
||||
exit 0
|
||||
38
configure.ac
38
configure.ac
@ -4,24 +4,24 @@
|
||||
# QMCkl - Quantum Monte Carlo kernel library
|
||||
#
|
||||
# BSD 3-Clause License
|
||||
#
|
||||
#
|
||||
# Copyright (c) 2020, TREX Center of Excellence
|
||||
# All rights reserved.
|
||||
#
|
||||
#
|
||||
# Redistribution and use in source and binary forms, with or without
|
||||
# modification, are permitted provided that the following conditions are met:
|
||||
#
|
||||
#
|
||||
# 1. Redistributions of source code must retain the above copyright notice, this
|
||||
# list of conditions and the following disclaimer.
|
||||
#
|
||||
#
|
||||
# 2. Redistributions in binary form must reproduce the above copyright notice,
|
||||
# this list of conditions and the following disclaimer in the documentation
|
||||
# and/or other materials provided with the distribution.
|
||||
#
|
||||
#
|
||||
# 3. Neither the name of the copyright holder nor the names of its
|
||||
# contributors may be used to endorse or promote products derived from
|
||||
# this software without specific prior written permission.
|
||||
#
|
||||
#
|
||||
# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
|
||||
# AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
|
||||
# IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
|
||||
@ -167,7 +167,7 @@ AC_TYPE_UINT64_T
|
||||
# Checks for library functions.
|
||||
|
||||
## qmckl
|
||||
AC_FUNC_MALLOC
|
||||
# AC_FUNC_MALLOC
|
||||
AC_CHECK_FUNCS([memset strerror])
|
||||
|
||||
# Development mode
|
||||
@ -196,6 +196,29 @@ if test "x${QMCKL_DEVEL}" != "x"; then
|
||||
|
||||
fi
|
||||
|
||||
# Enable Verificarlo tests
|
||||
AC_ARG_ENABLE([vfc_ci],
|
||||
[ --enable-vfc_ci Build the library with vfc_ci support],
|
||||
[case "${enableval}" in
|
||||
yes) vfc_ci=true && FCFLAGS="-D VFC_CI $FCFLAGS" && CFLAGS="-D VFC_CI $CFLAGS";;
|
||||
no) vfc_ci=false ;;
|
||||
*) AC_MSG_ERROR([bad value ${enableval} for --enable_vfc_ci]) ;;
|
||||
esac],[vfc_ci=false])
|
||||
AM_CONDITIONAL([VFC_CI], [test x$vfc_ci = xtrue])
|
||||
|
||||
# Enable Fortran preprocessor
|
||||
if test "$FC" = "gfortran"; then
|
||||
AC_MSG_NOTICE(gfortran detected)
|
||||
# Arguments order is important here
|
||||
FCFLAGS="-cpp $FCFLAGS"
|
||||
fi
|
||||
|
||||
if test "$FC" = "verificarlo-f"; then
|
||||
AC_MSG_NOTICE(verificarlo-f detected)
|
||||
# Arguments order is important here
|
||||
FCFLAGS="-Mpreprocess $FCFLAGS"
|
||||
fi
|
||||
|
||||
#PKG-CONFIG
|
||||
#mkl-dynamic-lp64-seq
|
||||
|
||||
@ -237,4 +260,3 @@ where the optional <target> is:
|
||||
check - run tests
|
||||
install - install ${PACKAGE_NAME}
|
||||
--------------------------------------------------"
|
||||
|
||||
|
||||
@ -30,10 +30,6 @@
|
||||
/* Define to 1 if you have the `pthread' library (-lpthread). */
|
||||
#undef HAVE_LIBPTHREAD
|
||||
|
||||
/* Define to 1 if your system has a GNU libc compatible `malloc' function, and
|
||||
to 0 otherwise. */
|
||||
#undef HAVE_MALLOC
|
||||
|
||||
/* Define to 1 if you have the <malloc.h> header file. */
|
||||
#undef HAVE_MALLOC_H
|
||||
|
||||
@ -145,9 +141,6 @@
|
||||
such a type exists and the standard includes do not define it. */
|
||||
#undef int64_t
|
||||
|
||||
/* Define to rpl_malloc if the replacement function should be used. */
|
||||
#undef malloc
|
||||
|
||||
/* Define to `unsigned int' if <sys/types.h> does not define. */
|
||||
#undef size_t
|
||||
|
||||
|
||||
@ -256,6 +256,53 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
|
||||
functions will use the precision specified in the =context=
|
||||
variable.
|
||||
|
||||
In order to automatize numerical accuracy tests, QMCkl uses
|
||||
[[https://github.com/verificarlo/verificarlo][Verificarlo]] and
|
||||
its CI functionality. You can read Verificarlo CI's documentation
|
||||
at the [[https://github.com/verificarlo/verificarlo/blob/master/doc/06-Postprocessing.md#verificarlo-ci][following link]].
|
||||
Reading it is advised to understand the remainder of this section.
|
||||
|
||||
To enable support for Verificarlo CI tests when building the
|
||||
library, use the following configure command :
|
||||
|
||||
#+begin_src bash
|
||||
QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-silent-rules --enable-maintainer-mode CC=verificarlo-f FC=verificarlo-f --host=x86_64 --enable-vfc_ci
|
||||
#+end_src
|
||||
|
||||
Note that this does require an install of Verificarlo *with
|
||||
Fortran support*. Enabling the support for CI will define the
|
||||
~VFC_CI~ preprocessor variable which use will be explained now.
|
||||
|
||||
As explained in the documentation, Verificarlo CI uses a probes
|
||||
system to export variables from test programs to the tools itself.
|
||||
To make tests easier to use, QMCkl has its own interface to the
|
||||
probes system. To make the system very easy to use, these functions
|
||||
are always defined, but will behave differently depending on the
|
||||
~VFC_CI~ preprocessor variable. There are 3 functions at your
|
||||
disposal. When the CI is enabled, they will place a ~vfc_ci~ probe
|
||||
as if calling ~vfc_probes~ directly. Otherwise, they will either do
|
||||
nothing or perform a check on the tested value and return its result
|
||||
as a boolean that you are free to use or ignore.
|
||||
Here are these 3 functions :
|
||||
|
||||
- ~qmckl_probe~ : place a normal probe witout any check. Won't do anything when ~vfc_ci~ is disabled (false is returned).
|
||||
- ~qmckl_probe_check~ : place a probe with an absolute check. If ~vfc_ci~ is disabled, this will return the result of an absolute check (|val - ref| < accuracy target ?). If the check fails, true is returned (false otherwise).
|
||||
- ~qmckl_probe_check_relative~ : place a probe with a relative check. If ~vfc_ci~ is disabled, this will return the result of a relative check (|val - ref| / ref < accuracy target?). If the check fails, true is returned (false otherwise).
|
||||
|
||||
|
||||
If you need more details on these functions or their Fortran
|
||||
interfaces, have a look at the ~tools/qmckl_probes~ files.
|
||||
|
||||
Finally, if you need to add a QMCkl kernel to the CI tests
|
||||
or modify an existing one, you should pay attention to the
|
||||
following points :
|
||||
|
||||
- you should add the new kernel to the ~vfc_tests_config.json~ file, which controls the backends and repetitions for each executable. More details can be found in the ~vfc_ci~ documentation.
|
||||
|
||||
- in order to call the ~qmckl_probes~ functions from Fortran, import the ~qmckl_probes_f~ module.
|
||||
|
||||
- if your tests include some asserts that rely on accurate FP values, you should probably wrap them inside a ~#ifndef VFC_CI~ statement, as the asserts would otherwise risk to fail when executed with the different Verificarlo backends.
|
||||
|
||||
** Algorithms
|
||||
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -264,4 +311,3 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
|
||||
algorithms are better adapted than linear scaling algorithms. As
|
||||
QMCkl is a general purpose library, multiple algorithms should be
|
||||
implemented adapted to different problem sizes.
|
||||
|
||||
|
||||
197
org/qmckl_ao.org
197
org/qmckl_ao.org
@ -117,7 +117,7 @@ int main() {
|
||||
| ~ao_shell~ | ~[ao_num]~ | For each AO, specify to which shell it belongs |
|
||||
|
||||
Computed data:
|
||||
|
||||
|
||||
|--------------------------+----------------------------+-----------------------------------------------------------------------------------------------|
|
||||
| ~coefficient_normalized~ | ~[prim_num]~ | Normalized primitive coefficients |
|
||||
| ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus |
|
||||
@ -193,7 +193,7 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
||||
typedef struct qmckl_ao_basis_struct {
|
||||
int64_t shell_num;
|
||||
int64_t prim_num;
|
||||
int64_t ao_num;
|
||||
int64_t ao_num;
|
||||
int64_t * nucleus_index;
|
||||
int64_t * nucleus_shell_num;
|
||||
int32_t * shell_ang_mom;
|
||||
@ -230,10 +230,10 @@ typedef struct qmckl_ao_basis_struct {
|
||||
Some values are initialized by default, and are not concerned by
|
||||
this mechanism.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func)
|
||||
#+begin_src c :comments org :tangle (eval h_private_func)
|
||||
qmckl_exit_code qmckl_init_ao_basis(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c)
|
||||
qmckl_exit_code qmckl_init_ao_basis(qmckl_context context) {
|
||||
|
||||
@ -252,7 +252,7 @@ qmckl_exit_code qmckl_init_ao_basis(qmckl_context context) {
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
** Access functions
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
|
||||
@ -1180,7 +1180,7 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
|
||||
}
|
||||
ctx->ao_basis.nucleus_prim_index[nucl_num] = ctx->ao_basis.prim_num;
|
||||
}
|
||||
|
||||
|
||||
|
||||
/* Normalize coefficients */
|
||||
{
|
||||
@ -1200,34 +1200,34 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
|
||||
for (int64_t iprim=ctx->ao_basis.shell_prim_index[ishell] ;
|
||||
iprim < ctx->ao_basis.shell_prim_index[ishell]+ctx->ao_basis.shell_prim_num[ishell] ;
|
||||
++iprim) {
|
||||
ctx->ao_basis.coefficient_normalized[iprim] =
|
||||
ctx->ao_basis.coefficient_normalized[iprim] =
|
||||
ctx->ao_basis.coefficient[iprim] * ctx->ao_basis.prim_factor[iprim] *
|
||||
ctx->ao_basis.shell_factor[ishell];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
/* Find max angular momentum on each nucleus */
|
||||
{
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->nucleus.num * sizeof(int32_t);
|
||||
|
||||
|
||||
ctx->ao_basis.nucleus_max_ang_mom = (int32_t *) qmckl_malloc(context, mem_info);
|
||||
|
||||
|
||||
if (ctx->ao_basis.nucleus_max_ang_mom == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"ao_basis.nucleus_max_ang_mom",
|
||||
NULL);
|
||||
}
|
||||
|
||||
|
||||
for (int64_t inucl=0 ; inucl < nucl_num ; ++inucl) {
|
||||
ctx->ao_basis.nucleus_max_ang_mom[inucl] = 0;
|
||||
for (int64_t ishell=ctx->ao_basis.nucleus_index[inucl] ;
|
||||
ishell < ctx->ao_basis.nucleus_index[inucl] + ctx->ao_basis.nucleus_shell_num[inucl] ;
|
||||
++ishell) {
|
||||
ctx->ao_basis.nucleus_max_ang_mom[inucl] =
|
||||
ctx->ao_basis.nucleus_max_ang_mom[inucl] =
|
||||
ctx->ao_basis.nucleus_max_ang_mom[inucl] > ctx->ao_basis.shell_ang_mom[ishell] ?
|
||||
ctx->ao_basis.nucleus_max_ang_mom[inucl] : ctx->ao_basis.shell_ang_mom[ishell] ;
|
||||
}
|
||||
@ -1259,7 +1259,7 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
|
||||
iprim < ctx->ao_basis.shell_prim_index[ishell] + ctx->ao_basis.shell_prim_num[ishell] ;
|
||||
++iprim) {
|
||||
double range = 1./ctx->ao_basis.exponent[iprim];
|
||||
ctx->ao_basis.nucleus_range[inucl] =
|
||||
ctx->ao_basis.nucleus_range[inucl] =
|
||||
ctx->ao_basis.nucleus_range[inucl] > range ?
|
||||
ctx->ao_basis.nucleus_range[inucl] : range;
|
||||
}
|
||||
@ -1271,10 +1271,10 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
** Fortran interfaces
|
||||
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_set_ao_basis_type (context, t) &
|
||||
bind(C)
|
||||
@ -1593,15 +1593,15 @@ for (int64_t i=0 ; i < prim_num ; ++i) {
|
||||
ao_num_test = qmckl_get_ao_basis_ao_num(context);
|
||||
assert(ao_num == ao_num_test);
|
||||
|
||||
ao_factor_test = qmckl_get_ao_basis_ao_factor (context);
|
||||
ao_factor_test = qmckl_get_ao_basis_ao_factor (context);
|
||||
for (int64_t i=0 ; i < ao_num ; ++i) {
|
||||
assert(ao_factor_test[i] == ao_factor[i]);
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
* Radial part
|
||||
|
||||
|
||||
** TODO Helper functions to accelerate calculations
|
||||
** General functions for Gaussian basis functions
|
||||
|
||||
@ -1745,9 +1745,12 @@ end function qmckl_ao_gaussian_vgl
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
|
||||
use qmckl
|
||||
use qmckl_probes_f
|
||||
|
||||
implicit none
|
||||
|
||||
integer(c_int64_t), intent(in), value :: context
|
||||
logical(C_BOOL) :: vfc_err
|
||||
|
||||
integer*8 :: n, ldv, j, i
|
||||
double precision :: X(3), R(3), Y(3), r2
|
||||
@ -1756,6 +1759,13 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
|
||||
|
||||
epsilon = qmckl_get_numprec_epsilon(context)
|
||||
|
||||
#ifdef VFC_CI
|
||||
! Multplying epsilon by 16 = 2^4 is equivalent to asking 4 significant digits
|
||||
! less. This makes sense because we are adding noise with MCA so we can't be
|
||||
! as strict on the accuracy target.
|
||||
epsilon = epsilon * 16
|
||||
#endif
|
||||
|
||||
X = (/ 1.1 , 2.2 , 3.3 /)
|
||||
R = (/ 0.1 , 1.2 , -2.3 /)
|
||||
Y(:) = X(:) - R(:)
|
||||
@ -1772,10 +1782,29 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
|
||||
|
||||
test_qmckl_ao_gaussian_vgl = &
|
||||
qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_1"//C_NULL_CHAR, &
|
||||
DBLE(VGL(2,1)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_2"//C_NULL_CHAR, &
|
||||
DBLE(VGL(2,2)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_3"//C_NULL_CHAR, &
|
||||
DBLE(VGL(2,3)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_4"//C_NULL_CHAR, &
|
||||
DBLE(VGL(2,4)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "gaussian_vgl_2_5"//C_NULL_CHAR, &
|
||||
DBLE(VGL(2,5)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
#ifndef VFC_CI
|
||||
if (test_qmckl_ao_gaussian_vgl /= 0) return
|
||||
#endif
|
||||
|
||||
test_qmckl_ao_gaussian_vgl = -1
|
||||
|
||||
#ifndef VFC_CI
|
||||
do i=1,n
|
||||
test_qmckl_ao_gaussian_vgl = -11
|
||||
if (dabs(1.d0 - VGL(i,1) / (&
|
||||
@ -1802,6 +1831,7 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
|
||||
A(i) * (4.d0*r2*A(i) - 6.d0) * dexp(-A(i) * r2) &
|
||||
)) > epsilon ) return
|
||||
end do
|
||||
#endif
|
||||
|
||||
test_qmckl_ao_gaussian_vgl = 0
|
||||
|
||||
@ -1826,7 +1856,7 @@ qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double*
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double* const primitive_vgl) {
|
||||
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
@ -1869,7 +1899,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
"qmckl_ao_basis_primitive_vgl",
|
||||
NULL);
|
||||
}
|
||||
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->ao_basis.primitive_vgl_date) {
|
||||
|
||||
@ -1890,7 +1920,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
ctx->ao_basis.primitive_vgl = primitive_vgl;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
qmckl_exit_code rc;
|
||||
if (ctx->ao_basis.type == 'G') {
|
||||
rc = qmckl_compute_ao_basis_primitive_gaussian_vgl(context,
|
||||
ctx->ao_basis.prim_num,
|
||||
@ -1906,7 +1936,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
QMCKL_FAILURE,
|
||||
"compute_ao_basis_primitive_vgl",
|
||||
"Not yet implemented");
|
||||
}
|
||||
}
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
@ -1935,7 +1965,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
|
||||
| double | expo[prim_num] | in | Exponents of the primitives |
|
||||
| double | primitive_vgl[5][elec_num][prim_num] | out | Value, gradients and Laplacian of the primitives |
|
||||
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
|
||||
prim_num, elec_num, nucl_num, &
|
||||
@ -1965,9 +1995,9 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
|
||||
! C is zero-based, so shift bounds by one
|
||||
do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1)
|
||||
do ielec = 1, elec_num
|
||||
x = elec_coord(ielec,1) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3) - nucl_coord(inucl,3)
|
||||
x = elec_coord(ielec,1) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3) - nucl_coord(inucl,3)
|
||||
|
||||
r2 = x*x + y*y + z*z
|
||||
ar2 = expo(iprim)*r2
|
||||
@ -1977,7 +2007,7 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
|
||||
two_a = -2.d0 * expo(iprim) * v
|
||||
|
||||
primitive_vgl(iprim, ielec, 1) = v
|
||||
primitive_vgl(iprim, ielec, 2) = two_a * x
|
||||
primitive_vgl(iprim, ielec, 2) = two_a * x
|
||||
primitive_vgl(iprim, ielec, 3) = two_a * y
|
||||
primitive_vgl(iprim, ielec, 4) = two_a * z
|
||||
primitive_vgl(iprim, ielec, 5) = two_a * (3.d0 - 2.d0*ar2)
|
||||
@ -2050,7 +2080,7 @@ qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl(
|
||||
import numpy as np
|
||||
|
||||
def f(a,x,y):
|
||||
return np.exp( -a*(np.linalg.norm(x-y))**2 )
|
||||
return np.exp( -a*(np.linalg.norm(x-y))**2 )
|
||||
|
||||
def df(a,x,y,n):
|
||||
h0 = 1.e-6
|
||||
@ -2102,7 +2132,7 @@ int64_t elec_up_num = chbrclf_elec_up_num;
|
||||
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
||||
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
||||
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_walk_num (context, walk_num);
|
||||
@ -2110,7 +2140,7 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
@ -2125,7 +2155,7 @@ assert( fabs(prim_vgl[1][26][7] - (-7.5014974095310560E-004)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[2][26][7] - (-3.8250692897610380E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[3][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
|
||||
|
||||
|
||||
}
|
||||
|
||||
|
||||
@ -2140,11 +2170,11 @@ assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
|
||||
k=0;
|
||||
for (j=0 ; j<elec_num ; ++j) {
|
||||
for (i=0 ; i<nucl_num ; ++i) {
|
||||
|
||||
|
||||
r2 = nucl_elec_dist[i][j];
|
||||
|
||||
|
||||
if (r2 < nucl_radius2[i]) {
|
||||
|
||||
|
||||
for (l=0 ; l<prim_num ; ++l) {
|
||||
tmp[k].i = i;
|
||||
tmp[k].j = j;
|
||||
@ -2171,7 +2201,7 @@ qmckl_exit_code qmckl_get_ao_basis_shell_vgl(qmckl_context context, double* cons
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_ao_basis_shell_vgl(qmckl_context context, double* const shell_vgl) {
|
||||
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
@ -2235,7 +2265,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->ao_basis.shell_vgl_date) {
|
||||
|
||||
@ -2255,7 +2285,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
ctx->ao_basis.shell_vgl = shell_vgl;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
qmckl_exit_code rc;
|
||||
if (ctx->ao_basis.type == 'G') {
|
||||
rc = qmckl_compute_ao_basis_shell_gaussian_vgl(context,
|
||||
ctx->ao_basis.prim_num,
|
||||
@ -2276,7 +2306,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
QMCKL_FAILURE,
|
||||
"compute_ao_basis_shell_vgl",
|
||||
"Not yet implemented");
|
||||
}
|
||||
}
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
@ -2310,7 +2340,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
| ~double~ | ~expo[prim_num]~ | in | Exponents of the primitives |
|
||||
| ~double~ | ~coef_normalized[prim_num]~ | in | Coefficients of the primitives |
|
||||
| ~double~ | ~shell_vgl[5][elec_num][shell_num]~ | out | Value, gradients and Laplacian of the shells |
|
||||
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
prim_num, shell_num, elec_num, nucl_num, &
|
||||
@ -2347,9 +2377,9 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
|
||||
do ielec = 1, elec_num
|
||||
|
||||
x = elec_coord(ielec,1) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3) - nucl_coord(inucl,3)
|
||||
x = elec_coord(ielec,1) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3) - nucl_coord(inucl,3)
|
||||
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
@ -2376,13 +2406,13 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
shell_vgl(ishell, ielec, 1) + v
|
||||
|
||||
shell_vgl(ishell, ielec, 2) = &
|
||||
shell_vgl(ishell, ielec, 2) + two_a * x
|
||||
shell_vgl(ishell, ielec, 2) + two_a * x
|
||||
|
||||
shell_vgl(ishell, ielec, 3) = &
|
||||
shell_vgl(ishell, ielec, 3) + two_a * y
|
||||
shell_vgl(ishell, ielec, 3) + two_a * y
|
||||
|
||||
shell_vgl(ishell, ielec, 4) = &
|
||||
shell_vgl(ishell, ielec, 4) + two_a * z
|
||||
shell_vgl(ishell, ielec, 4) + two_a * z
|
||||
|
||||
shell_vgl(ishell, ielec, 5) = &
|
||||
shell_vgl(ishell, ielec, 5) + two_a * (3.d0 - 2.d0*ar2)
|
||||
@ -2415,7 +2445,7 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
const double* nucl_coord,
|
||||
const double* expo,
|
||||
const double* coef_normalized,
|
||||
double* const shell_vgl );
|
||||
double* const shell_vgl );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl"))
|
||||
@ -2481,7 +2511,7 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
import numpy as np
|
||||
|
||||
def f(a,x,y):
|
||||
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
|
||||
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
|
||||
|
||||
def df(a,x,y,n):
|
||||
h0 = 1.e-6
|
||||
@ -2545,7 +2575,7 @@ int64_t elec_up_num = chbrclf_elec_up_num;
|
||||
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
||||
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
||||
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_walk_num (context, walk_num);
|
||||
@ -2553,7 +2583,7 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
@ -2567,15 +2597,15 @@ printf(" shell_vgl[1][1][26] %25.15e\n", shell_vgl[1][26][1]);
|
||||
printf(" shell_vgl[1][2][26] %25.15e\n", shell_vgl[2][26][1]);
|
||||
printf(" shell_vgl[1][3][26] %25.15e\n", shell_vgl[3][26][1]);
|
||||
printf(" shell_vgl[1][4][26] %25.15e\n", shell_vgl[4][26][1]);
|
||||
|
||||
|
||||
assert( fabs(shell_vgl[0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[1][26][1] - (-6.030177987072189e-03)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[2][26][1] - (-3.074832579537582e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[3][26][1] - ( 2.809546963519935e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 );
|
||||
|
||||
}
|
||||
|
||||
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
* Polynomial part
|
||||
@ -2637,7 +2667,7 @@ assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 );
|
||||
const double* X,
|
||||
const int32_t* LMAX,
|
||||
double* const P,
|
||||
const int64_t ldp );
|
||||
const int64_t ldp );
|
||||
#+end_src
|
||||
|
||||
*** Source
|
||||
@ -2744,8 +2774,12 @@ end function qmckl_ao_power_f
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
||||
use qmckl
|
||||
use qmckl_probes_f
|
||||
|
||||
implicit none
|
||||
|
||||
logical(C_BOOL) :: vfc_err
|
||||
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
|
||||
integer*8 :: n, LDP
|
||||
@ -2756,6 +2790,13 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
||||
|
||||
epsilon = qmckl_get_numprec_epsilon(context)
|
||||
|
||||
#ifdef VFC_CI
|
||||
! Multplying epsilon by 16 = 2^4 is equivalent to asking 4 significant digits
|
||||
! less. This makes sense because we are adding noise with MCA so we can't be
|
||||
! as strict on the accuracy target.
|
||||
epsilon = epsilon * 16
|
||||
#endif
|
||||
|
||||
n = 100;
|
||||
LDP = 10;
|
||||
|
||||
@ -2767,10 +2808,15 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
||||
end do
|
||||
|
||||
test_qmckl_ao_power = qmckl_ao_power(context, n, X, LMAX, P, LDP)
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "power_2_2"//C_NULL_CHAR, &
|
||||
DBLE(P(2,2)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
if (test_qmckl_ao_power /= QMCKL_SUCCESS) return
|
||||
|
||||
test_qmckl_ao_power = QMCKL_FAILURE
|
||||
|
||||
#ifndef VFC_CI
|
||||
do j=1,n
|
||||
do i=1,LMAX(j)
|
||||
if ( X(j)**i == 0.d0 ) then
|
||||
@ -2780,6 +2826,7 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
#endif
|
||||
|
||||
test_qmckl_ao_power = QMCKL_SUCCESS
|
||||
deallocate(X,P,LMAX)
|
||||
@ -3072,9 +3119,12 @@ end function qmckl_ao_polynomial_vgl_f
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
||||
use qmckl
|
||||
use qmckl_probes_f
|
||||
|
||||
implicit none
|
||||
|
||||
integer(c_int64_t), intent(in), value :: context
|
||||
logical(C_BOOL) :: vfc_err
|
||||
|
||||
integer :: lmax, d, i
|
||||
integer, allocatable :: L(:,:)
|
||||
@ -3101,9 +3151,25 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
||||
test_qmckl_ao_polynomial_vgl = &
|
||||
qmckl_ao_polynomial_vgl(context, X, R, lmax, n, L, ldl, VGL, ldv)
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_1_2"//C_NULL_CHAR, &
|
||||
DBLE(VGL(1,2)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_2_2"//C_NULL_CHAR, &
|
||||
DBLE(VGL(2,2)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_3_2"//C_NULL_CHAR, &
|
||||
DBLE(VGL(3,2)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_4_2"//C_NULL_CHAR, &
|
||||
DBLE(VGL(4,2)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
vfc_err = qmckl_probe_check("ao"//C_NULL_CHAR, "polynomial_vgl_5_2"//C_NULL_CHAR, &
|
||||
DBLE(VGL(5,2)), DBLE(0), DBLE(epsilon))
|
||||
|
||||
if (test_qmckl_ao_polynomial_vgl /= QMCKL_SUCCESS) return
|
||||
if (n /= d) return
|
||||
|
||||
#ifndef VFC_CI
|
||||
do j=1,n
|
||||
test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
|
||||
do i=1,3
|
||||
@ -3154,6 +3220,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
||||
end if
|
||||
if (dabs(1.d0 - VGL(5,j) / w) > epsilon ) return
|
||||
end do
|
||||
#endif
|
||||
|
||||
test_qmckl_ao_polynomial_vgl = QMCKL_SUCCESS
|
||||
|
||||
@ -3176,7 +3243,7 @@ qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl);
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl) {
|
||||
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
@ -3240,7 +3307,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->ao_basis.ao_vgl_date) {
|
||||
|
||||
@ -3317,7 +3384,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
| ~double~ | ~ao_factor[ao_num]~ | in | Normalization factor of the AOs |
|
||||
| ~double~ | ~shell_vgl[5][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells |
|
||||
| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_vgl_f(context, &
|
||||
ao_num, shell_num, elec_num, nucl_num, &
|
||||
@ -3459,7 +3526,7 @@ end function qmckl_compute_ao_vgl_f
|
||||
const int32_t* shell_ang_mom,
|
||||
const double* ao_factor,
|
||||
const double* shell_vgl,
|
||||
double* const ao_vgl );
|
||||
double* const ao_vgl );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl"))
|
||||
@ -3529,7 +3596,7 @@ import numpy as np
|
||||
from math import sqrt
|
||||
|
||||
def f(a,x,y):
|
||||
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
|
||||
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
|
||||
|
||||
def df(a,x,y,n):
|
||||
h0 = 1.e-6
|
||||
@ -3567,7 +3634,7 @@ norm = sqrt(3.)
|
||||
print ( "[0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) )
|
||||
print ( "[1][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) )
|
||||
|
||||
print ( "[0][26][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1]) ))
|
||||
print ( "[0][26][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1]) ))
|
||||
print ( "[1][26][220] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + norm*f(a,x,y) * (x[1] - y[1])) )
|
||||
|
||||
print ( "[0][26][221] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) )
|
||||
@ -3613,7 +3680,7 @@ int64_t elec_up_num = chbrclf_elec_up_num;
|
||||
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
||||
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
||||
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_walk_num (context, walk_num);
|
||||
@ -3621,7 +3688,7 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
@ -3657,8 +3724,8 @@ assert( fabs(ao_vgl[0][26][223] - (-4.021908374204471e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][223] - ( 2.154644255710413e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
@ -3705,5 +3772,3 @@ assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
|
||||
|
||||
# -*- mode: org -*-
|
||||
# vim: syntax=c
|
||||
|
||||
|
||||
|
||||
@ -12,6 +12,7 @@ Functions for the computation of distances between particles.
|
||||
#+begin_src c :comments link :tangle (eval c_test) :noweb yes
|
||||
#include "qmckl.h"
|
||||
#include "assert.h"
|
||||
#include <stdio.h>
|
||||
#ifdef HAVE_CONFIG_H
|
||||
#include "config.h"
|
||||
#endif
|
||||
@ -19,6 +20,7 @@ int main() {
|
||||
qmckl_context context;
|
||||
context = qmckl_context_create();
|
||||
|
||||
|
||||
#+end_src
|
||||
|
||||
* Squared distance
|
||||
@ -282,10 +284,17 @@ end function qmckl_distance_sq_f
|
||||
|
||||
*** Test :noexport:
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
|
||||
integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
||||
|
||||
use qmckl
|
||||
use qmckl_probes_f
|
||||
use iso_c_binding
|
||||
|
||||
implicit none
|
||||
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
logical(C_BOOL) :: vfc_err
|
||||
|
||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
||||
integer*8 :: m, n, LDA, LDB, LDC
|
||||
@ -299,7 +308,6 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
||||
LDC = 5
|
||||
|
||||
allocate( A(LDA,m), B(LDB,n), C(LDC,n) )
|
||||
|
||||
do j=1,m
|
||||
do i=1,m
|
||||
A(i,j) = -10.d0 + dble(i+j)
|
||||
@ -314,17 +322,26 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
||||
test_qmckl_distance_sq = &
|
||||
qmckl_distance_sq(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_Xt_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
|
||||
|
||||
if (test_qmckl_distance_sq == 0) return
|
||||
|
||||
|
||||
test_qmckl_distance_sq = &
|
||||
qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_sq_tX_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
|
||||
|
||||
if (test_qmckl_distance_sq == 0) return
|
||||
|
||||
|
||||
test_qmckl_distance_sq = &
|
||||
qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_distance_sq /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
if (test_qmckl_distance_sq == 0) return
|
||||
|
||||
|
||||
test_qmckl_distance_sq = QMCKL_FAILURE
|
||||
|
||||
@ -333,14 +350,17 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
||||
x = (A(i,1)-B(j,1))**2 + &
|
||||
(A(i,2)-B(j,2))**2 + &
|
||||
(A(i,3)-B(j,3))**2
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
||||
#ifndef VFC_CI
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
|
||||
#endif
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_distance_sq = &
|
||||
qmckl_distance_sq(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_distance_sq /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
|
||||
test_qmckl_distance_sq = QMCKL_FAILURE
|
||||
|
||||
@ -349,14 +369,18 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
||||
x = (A(1,i)-B(j,1))**2 + &
|
||||
(A(2,i)-B(j,2))**2 + &
|
||||
(A(3,i)-B(j,3))**2
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
||||
#ifndef VFC_CI
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
|
||||
#endif
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_distance_sq = &
|
||||
qmckl_distance_sq(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_distance_sq /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
if (test_qmckl_distance_sq == 0) return
|
||||
|
||||
test_qmckl_distance_sq = QMCKL_FAILURE
|
||||
|
||||
@ -365,14 +389,16 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
||||
x = (A(i,1)-B(1,j))**2 + &
|
||||
(A(i,2)-B(2,j))**2 + &
|
||||
(A(i,3)-B(3,j))**2
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
||||
#ifndef VFC_CI
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
|
||||
#endif
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_distance_sq = &
|
||||
qmckl_distance_sq(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_distance_sq /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_sq_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
test_qmckl_distance_sq = QMCKL_FAILURE
|
||||
|
||||
@ -392,8 +418,8 @@ end function test_qmckl_distance_sq
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
qmckl_exit_code test_qmckl_distance_sq(qmckl_context context);
|
||||
assert(test_qmckl_distance_sq(context) == QMCKL_SUCCESS);
|
||||
qmckl_exit_code test_qmckl_distance_sq(qmckl_context context);
|
||||
assert(test_qmckl_distance_sq(context) == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
* Distance
|
||||
|
||||
@ -690,10 +716,17 @@ end function qmckl_distance_f
|
||||
|
||||
*** Test :noexport:
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
|
||||
integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
||||
|
||||
use qmckl
|
||||
use qmckl_probes_f
|
||||
use iso_c_binding
|
||||
|
||||
implicit none
|
||||
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
logical(C_BOOL) :: vfc_err
|
||||
|
||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
||||
integer*8 :: m, n, LDA, LDB, LDC
|
||||
@ -722,17 +755,24 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
||||
test_qmckl_dist = &
|
||||
qmckl_distance(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_Xt_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
|
||||
|
||||
if (test_qmckl_dist == 0) return
|
||||
|
||||
test_qmckl_dist = &
|
||||
qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
vfc_err = qmckl_probe("distance"//C_NULL_CHAR, "distance_tX_2_2"//C_NULL_CHAR, DBLE(C(2,2)))
|
||||
|
||||
if (test_qmckl_dist == 0) return
|
||||
|
||||
test_qmckl_dist = &
|
||||
qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_dist /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_Tt_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
if (test_qmckl_dist == 0) return
|
||||
|
||||
|
||||
test_qmckl_dist = QMCKL_FAILURE
|
||||
|
||||
@ -741,14 +781,19 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
||||
x = dsqrt((A(i,1)-B(j,1))**2 + &
|
||||
(A(i,2)-B(j,2))**2 + &
|
||||
(A(i,3)-B(j,3))**2)
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
||||
#ifndef VFC_CI
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
|
||||
#endif
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_dist = &
|
||||
qmckl_distance(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_dist /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_nT_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
if (test_qmckl_dist == 0) return
|
||||
|
||||
|
||||
test_qmckl_dist = QMCKL_FAILURE
|
||||
|
||||
@ -757,14 +802,19 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
||||
x = dsqrt((A(1,i)-B(j,1))**2 + &
|
||||
(A(2,i)-B(j,2))**2 + &
|
||||
(A(3,i)-B(j,3))**2)
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
||||
#ifndef VFC_CI
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
|
||||
#endif
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_dist = &
|
||||
qmckl_distance(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_dist /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_Tn_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
if (test_qmckl_dist == 0) return
|
||||
|
||||
|
||||
test_qmckl_dist = QMCKL_FAILURE
|
||||
|
||||
@ -773,14 +823,19 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
||||
x = dsqrt((A(i,1)-B(1,j))**2 + &
|
||||
(A(i,2)-B(2,j))**2 + &
|
||||
(A(i,3)-B(3,j))**2)
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
||||
#ifndef VFC_CI
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
|
||||
#endif
|
||||
end do
|
||||
end do
|
||||
|
||||
test_qmckl_dist = &
|
||||
qmckl_distance(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
|
||||
|
||||
if (test_qmckl_dist /= 0) return
|
||||
vfc_err = qmckl_probe_check("distance"//C_NULL_CHAR, "distance_nN_2_2"//C_NULL_CHAR, DBLE(C(2,2)), DBLE(0), DBLE(1.d-14))
|
||||
|
||||
if (test_qmckl_dist == 0) return
|
||||
|
||||
|
||||
test_qmckl_dist = QMCKL_FAILURE
|
||||
|
||||
@ -789,7 +844,9 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
||||
x = dsqrt((A(1,i)-B(1,j))**2 + &
|
||||
(A(2,i)-B(2,j))**2 + &
|
||||
(A(3,i)-B(3,j))**2)
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14 ) return
|
||||
#ifndef VFC_CI
|
||||
if ( dabs(1.d0 - C(i,j)/x) > 1.d-14) return
|
||||
#endif
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -800,8 +857,8 @@ end function test_qmckl_dist
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
qmckl_exit_code test_qmckl_dist(qmckl_context context);
|
||||
assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
|
||||
qmckl_exit_code test_qmckl_dist(qmckl_context context);
|
||||
assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
|
||||
* Rescaled Distance
|
||||
@ -1114,12 +1171,12 @@ end function qmckl_distance_rescaled_f
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the
|
||||
~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the
|
||||
rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor.
|
||||
The first dimension has a dimension of 4 of which the first three coordinates
|
||||
contains the gradient vector and the last index is the laplacian.
|
||||
|
||||
|
||||
|
||||
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
\]
|
||||
@ -1130,12 +1187,12 @@ end function qmckl_distance_rescaled_f
|
||||
\nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right)
|
||||
\]
|
||||
and the laplacian is defined as follows:
|
||||
|
||||
|
||||
\[
|
||||
\triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2}
|
||||
\]
|
||||
|
||||
Using the above three formulae, the expression for the gradient and laplacian is
|
||||
Using the above three formulae, the expression for the gradient and laplacian is
|
||||
as follows:
|
||||
|
||||
\[
|
||||
@ -1462,7 +1519,9 @@ end function qmckl_distance_rescaled_deriv_e_f
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :comments link :tangle (eval c_test)
|
||||
|
||||
assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
141
tools/qmckl_probes.c
Normal file
141
tools/qmckl_probes.c
Normal file
@ -0,0 +1,141 @@
|
||||
#include <stdbool.h>
|
||||
#include <stdlib.h>
|
||||
#include <stdio.h>
|
||||
|
||||
#ifdef VFC_CI
|
||||
#include <vfc_probes.h>
|
||||
vfc_probes probes;
|
||||
#endif
|
||||
|
||||
|
||||
// QMCkl is a wrapper to Verificarlo's vfc_probes system. The goal of QMCkl
|
||||
// probes isto simplify the use of vfc_probes, and to provide functions that
|
||||
// can be called either wit or without vfc_ci support by using #ifndef
|
||||
// statements :
|
||||
//
|
||||
// - when vfc_ci is disabled, qmckl_probes functions will either return false
|
||||
// (no error) or perform a check based on a reference value
|
||||
// - when vfc_ci is enabled, qmckl_probe functions will simply encapsulate
|
||||
// calls to vfc_probe
|
||||
//
|
||||
// Moreover, one does not have to worry about the life cycle of the probes
|
||||
// structure, as it is automatically created, dumped and freed by this wrapper.
|
||||
//
|
||||
// vfc_ci support can be enabled by using the following configure command :
|
||||
// QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-silent-rules
|
||||
// --enable-maintainer-mode CC=verificarlo-f FC=verificarlo-f --host=x86_64
|
||||
//
|
||||
// Finally, this wrapper also comes with a Fortran interface (in its dedicated
|
||||
// file).
|
||||
//
|
||||
// To learn more about Verificarlo CI :
|
||||
// https://github.com/verificarlo/verificarlo/blob/master/doc/06-Postprocessing.md#verificarlo-ci
|
||||
|
||||
|
||||
// Automatically initialize the vfc_probe object if VFC_CI is defined
|
||||
#ifdef VFC_CI
|
||||
void __attribute__((constructor)) qmckl_init_probes(){
|
||||
probes = vfc_init_probes();
|
||||
}
|
||||
#endif
|
||||
|
||||
|
||||
// Standard probe, without check
|
||||
// - if VFC_CI is defined, place a standard probe
|
||||
// - if VFC_CI is undefined, return false (no error)
|
||||
bool qmckl_probe(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double value
|
||||
) {
|
||||
#ifdef VFC_CI
|
||||
return vfc_probe(&probes, testName, varName, value);
|
||||
#else
|
||||
return false;
|
||||
#endif
|
||||
}
|
||||
|
||||
|
||||
// Probe with absolute check
|
||||
// - if VFC_CI is defined, place a probe with an absolute check
|
||||
// - if VFC_CI is undefined, perform an absolute check based on target value
|
||||
// and accuracy
|
||||
bool qmckl_probe_check(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double value,
|
||||
double expectedValue,
|
||||
double accuracyTarget
|
||||
) {
|
||||
#ifdef VFC_CI
|
||||
return vfc_probe_check(&probes, testName, varName, value, accuracyTarget);
|
||||
#else
|
||||
return !(abs(value - expectedValue) < accuracyTarget);
|
||||
#endif
|
||||
}
|
||||
|
||||
|
||||
// Probe with relative check
|
||||
// - if VFC_CI is defined, place a probe with a relative check
|
||||
// - if VFC_CI is undefined, perform a relative check based on target value
|
||||
// and accuracy
|
||||
bool qmckl_probe_check_relative (
|
||||
char * testName,
|
||||
char * varName,
|
||||
double value,
|
||||
double expectedValue,
|
||||
double accuracyTarget
|
||||
) {
|
||||
#ifdef VFC_CI
|
||||
return vfc_probe_check_relative(&probes, testName, varName, value, accuracyTarget);
|
||||
#else
|
||||
return !(abs(value - expectedValue) / abs(expectedValue) < accuracyTarget);
|
||||
#endif
|
||||
}
|
||||
|
||||
|
||||
// Automatically delete and dump the vfc_probe object if VFC_CI is defined
|
||||
#ifdef VFC_CI
|
||||
void __attribute__((destructor)) qmckl_dump_probes(){
|
||||
vfc_dump_probes(&probes);
|
||||
}
|
||||
#endif
|
||||
|
||||
|
||||
// Fortran wrappers
|
||||
|
||||
bool qmckl_probe_f(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double * value
|
||||
) {
|
||||
return qmckl_probe(testName, varName, *value);
|
||||
}
|
||||
|
||||
|
||||
bool qmckl_probe_check_f(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double * value,
|
||||
double * expectedValue,
|
||||
double * accuracyTarget
|
||||
) {
|
||||
return qmckl_probe_check(
|
||||
testName, varName,
|
||||
*value, *expectedValue, *accuracyTarget
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
bool qmckl_probe_check_relative_f(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double * value,
|
||||
double * expectedValue,
|
||||
double * accuracyTarget
|
||||
) {
|
||||
return qmckl_probe_check_relative(
|
||||
testName, varName,
|
||||
*value, *expectedValue, *accuracyTarget
|
||||
);
|
||||
}
|
||||
65
tools/qmckl_probes.h
Normal file
65
tools/qmckl_probes.h
Normal file
@ -0,0 +1,65 @@
|
||||
#include <stdbool.h>
|
||||
|
||||
|
||||
#ifdef VFC_CI
|
||||
#include <vfc_probes.h>
|
||||
extern vfc_probes * probes;
|
||||
#endif
|
||||
|
||||
// Wrappers to Verificarlo functions
|
||||
|
||||
#ifdef VFC_CI
|
||||
void qmckl_init_probes() __attribute__((constructor));
|
||||
#endif
|
||||
|
||||
bool qmckl_probe(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double value
|
||||
);
|
||||
|
||||
bool qmckl_probe_check(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double value,
|
||||
double expectedValue,
|
||||
double accuracyTarget
|
||||
);
|
||||
|
||||
bool qmckl_probe_check_relative(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double value,
|
||||
double expectedValue,
|
||||
double accuracyTarget
|
||||
);
|
||||
|
||||
#ifdef VFC_CI
|
||||
void qmckl_dump_probes() __attribute__((destructor));
|
||||
#endif
|
||||
|
||||
|
||||
// Fortran wrappers
|
||||
|
||||
bool qmckl_probe_f(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double * value
|
||||
);
|
||||
|
||||
bool qmckl_probe_check_f(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double * value,
|
||||
double * expectedValue,
|
||||
double * accuracyTarget
|
||||
);
|
||||
|
||||
|
||||
bool qmckl_probe_check_relative_f(
|
||||
char * testName,
|
||||
char * varName,
|
||||
double * value,
|
||||
double * expectedValue,
|
||||
double * accuracyTarget
|
||||
);
|
||||
49
tools/qmckl_probes_f.f90
Normal file
49
tools/qmckl_probes_f.f90
Normal file
@ -0,0 +1,49 @@
|
||||
module qmckl_probes_f
|
||||
interface
|
||||
logical(c_bool) function qmckl_probe &
|
||||
(testName, varName, val) &
|
||||
bind(C, name="qmckl_probe_f")
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
character(C_CHAR), dimension(*) :: testName
|
||||
character(C_CHAR), dimension(*) :: varName
|
||||
|
||||
real(C_DOUBLE) :: val
|
||||
end function qmckl_probe
|
||||
|
||||
logical(c_bool) function qmckl_probe_check &
|
||||
(testName, varName, val, expectedValue, accuracyTarget) &
|
||||
bind(C, name="qmckl_probe_check_f")
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
character(C_CHAR), dimension(*) :: testName
|
||||
character(C_CHAR), dimension(*) :: varName
|
||||
|
||||
real(C_DOUBLE) :: val
|
||||
real(C_DOUBLE) :: expectedValue
|
||||
real(C_DOUBLE) :: accuracyTarget
|
||||
end function qmckl_probe_check
|
||||
|
||||
logical(c_bool) function qmckl_probe_check_relative &
|
||||
(testName, varName, val, expectedValue, accuracyTarget) &
|
||||
bind(C, name="qmckl_probe_check_relative_f")
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
character(C_CHAR), dimension(*) :: testName
|
||||
character(C_CHAR), dimension(*) :: varName
|
||||
|
||||
real(C_DOUBLE) :: val
|
||||
real(C_DOUBLE) :: expectedValue
|
||||
real(C_DOUBLE) :: accuracyTarget
|
||||
end function qmckl_probe_check_relative
|
||||
end interface
|
||||
end module qmckl_probes_f
|
||||
19
vfc_tests_config.json
Normal file
19
vfc_tests_config.json
Normal file
@ -0,0 +1,19 @@
|
||||
{
|
||||
"make_command": "./ci_install.sh",
|
||||
"executables": [
|
||||
{
|
||||
"executable": "tests/test_qmckl_distance",
|
||||
"vfc_backends": [{
|
||||
"name": "libinterflop_mca.so",
|
||||
"repetitions": 25
|
||||
}]
|
||||
},
|
||||
{
|
||||
"executable": "tests/test_qmckl_ao",
|
||||
"vfc_backends": [{
|
||||
"name": "libinterflop_mca.so",
|
||||
"repetitions": 25
|
||||
}]
|
||||
}
|
||||
]
|
||||
}
|
||||
Loading…
Reference in New Issue
Block a user