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Added new test

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This commit is contained in:
Anthony Scemama 2021-10-13 10:10:09 +02:00
parent f43a4ebff8
commit 6afb78429a
14 changed files with 7230 additions and 186 deletions
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2
Makefile.am
View File

@ -55,8 +55,10 @@ src_qmckl_fo = src/qmckl_f.o
header_tests = tests/chbrclf.h tests/n2.h
fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
testdatadir = $(datadir)/$(PACKAGE_NAME)/test_data/
dist_fortran_DATA = $(qmckl_f)
AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
lib_LTLIBRARIES = src/libqmckl.la

166
include/config.h.in
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@ -1,166 +0,0 @@
/* include/config.h.in. Generated from configure.ac by autoheader. */
/* Define to turn on debugging checks */
#undef DEBUG
/* Define when using the profiler tool */
#undef ENABLE_PROF
/* Define to 1 if your Fortran compiler doesn't accept -c and -o together. */
#undef FC_NO_MINUS_C_MINUS_O
/* Define to 1 if you have the <assert.h> header file. */
#undef HAVE_ASSERT_H
/* Define to 1 if you have the <dlfcn.h> header file. */
#undef HAVE_DLFCN_H
/* Define to 1 if you have the <errno.h> header file. */
#undef HAVE_ERRNO_H
/* Define to 1 if you have the <inttypes.h> header file. */
#undef HAVE_INTTYPES_H
/* Define to 1 if you have the `efence' library (-lefence). */
#undef HAVE_LIBEFENCE
/* Define to 1 if you have the `m' library (-lm). */
#undef HAVE_LIBM
/* Define to 1 if you have the `pthread' library (-lpthread). */
#undef HAVE_LIBPTHREAD
/* Define to 1 if you have the `trexio' library (-ltrexio). */
#undef HAVE_LIBTREXIO
/* 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
/* Define to 1 if you have the <math.h> header file. */
#undef HAVE_MATH_H
/* Define to 1 if you have the <memory.h> header file. */
#undef HAVE_MEMORY_H
/* Define to 1 if you have the `memset' function. */
#undef HAVE_MEMSET
/* Define to 1 if you have the <pthread.h> header file. */
#undef HAVE_PTHREAD_H
/* Define to 1 if you have the <stdbool.h> header file. */
#undef HAVE_STDBOOL_H
/* Define to 1 if you have the <stdint.h> header file. */
#undef HAVE_STDINT_H
/* Define to 1 if you have the <stdio.h> header file. */
#undef HAVE_STDIO_H
/* Define to 1 if you have the <stdlib.h> header file. */
#undef HAVE_STDLIB_H
/* Define to 1 if you have the `strerror' function. */
#undef HAVE_STRERROR
/* Define to 1 if you have the <strings.h> header file. */
#undef HAVE_STRINGS_H
/* Define to 1 if you have the <string.h> header file. */
#undef HAVE_STRING_H
/* Define to 1 if you have the <sys/stat.h> header file. */
#undef HAVE_SYS_STAT_H
/* Define to 1 if you have the <sys/types.h> header file. */
#undef HAVE_SYS_TYPES_H
/* Define if your have libtrexio */
#undef HAVE_TREXIO
/* Define to 1 if you have the <unistd.h> header file. */
#undef HAVE_UNISTD_H
/* Define to 1 if the system has the type `_Bool'. */
#undef HAVE__BOOL
/* Define to the sub-directory where libtool stores uninstalled libraries. */
#undef LT_OBJDIR
/* Define to use debugging malloc/free */
#undef MALLOC_TRACE
/* Define to 1 if your C compiler doesn't accept -c and -o together. */
#undef NO_MINUS_C_MINUS_O
/* Name of package */
#undef PACKAGE
/* Define to the address where bug reports for this package should be sent. */
#undef PACKAGE_BUGREPORT
/* Define to the full name of this package. */
#undef PACKAGE_NAME
/* Define to the full name and version of this package. */
#undef PACKAGE_STRING
/* Define to the one symbol short name of this package. */
#undef PACKAGE_TARNAME
/* Define to the home page for this package. */
#undef PACKAGE_URL
/* Define to the version of this package. */
#undef PACKAGE_VERSION
/* major version */
#undef QMCKL_VERSION_MAJOR
/* minor version */
#undef QMCKL_VERSION_MINOR
/* patch version */
#undef QMCKL_VERSION_PATCH
/* Define to 1 if you have the ANSI C header files. */
#undef STDC_HEADERS
/* Version number of package */
#undef VERSION
/* Define for Solaris 2.5.1 so the uint32_t typedef from <sys/synch.h>,
<pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
#define below would cause a syntax error. */
#undef _UINT32_T
/* Define for Solaris 2.5.1 so the uint64_t typedef from <sys/synch.h>,
<pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
#define below would cause a syntax error. */
#undef _UINT64_T
/* Define to the type of a signed integer type of width exactly 32 bits if
such a type exists and the standard includes do not define it. */
#undef int32_t
/* Define to the type of a signed integer type of width exactly 64 bits if
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
/* Define to the type of an unsigned integer type of width exactly 32 bits if
such a type exists and the standard includes do not define it. */
#undef uint32_t
/* Define to the type of an unsigned integer type of width exactly 64 bits if
such a type exists and the standard includes do not define it. */
#undef uint64_t

4
org/qmckl_tests.org
View File

@ -60058,8 +60058,8 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
#+BEGIN_example
2
N2
N 0.000000 0.000000 0.000000
N 0.000000 0.000000 2.059801
N 0.000000 0.000000 0.00
N 0.000000 0.000000 1.09
#+END_example
Nuclear coordinates are stored in atomic units in transposed format.

14
org/qmckl_trexio.org
View File

@ -22,6 +22,8 @@ to prepare the context by reading the required data from a TREXIO file.
#include "chbrclf.h"
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
int main() {
qmckl_context context;
@ -882,7 +884,17 @@ qmckl_trexio_read(const qmckl_context context, const char* file_name)
qmckl_exit_code rc;
char fname[256];
char message[256];
rc = qmckl_trexio_read(context, "share/qmckl/test_data/chbrclf");
if (getenv("QMCKL_TESTDIR") == NULL) {
fprintf(stderr, "QMCKL_TESTDIR not set\n");
exit(2);
}
strncpy(fname, getenv("QMCKL_TESTDIR"),255);
strncat(fname, "/chbrclf", 255);
rc = qmckl_trexio_read(context, fname);
if (rc != QMCKL_SUCCESS) {
printf("%s\n", qmckl_string_of_error(rc));
qmckl_get_error(context, &rc, fname, message);

0
share/qmckl/test_data/be2/.lock Normal file
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70
share/qmckl/test_data/be2/ao.txt Normal file
View File

@ -0,0 +1,70 @@
rank_ao_shell 1
dims_ao_shell 0 30
rank_ao_normalization 1
dims_ao_normalization 0 30
ao_cartesian_isSet 1
ao_cartesian 1
ao_num_isSet 1
ao_num 30
ao_shell
0
1
2
3
3
3
4
4
4
5
5
5
5
5
5
6
7
8
9
9
9
10
10
10
11
11
11
11
11
11
ao_normalization
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000002e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.7320508075688772e+00
1.7320508075688767e+00
9.9999999999999978e-01
1.7320508075688772e+00
9.9999999999999978e-01
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.0000000000000002e+00
1.0000000000000000e+00
1.0000000000000000e+00
1.7320508075688776e+00
1.7320508075688772e+00
1.0000000000000000e+00
1.7320508075688776e+00
1.0000000000000000e+00

3620
share/qmckl/test_data/be2/ao_1e_int.txt Normal file
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File diff suppressed because it is too large Load Diff

236
share/qmckl/test_data/be2/basis.txt Normal file
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@ -0,0 +1,236 @@
rank_basis_nucleus_index 1
dims_basis_nucleus_index 0 2
rank_basis_nucleus_shell_num 1
dims_basis_nucleus_shell_num 0 2
rank_basis_shell_ang_mom 1
dims_basis_shell_ang_mom 0 12
rank_basis_shell_prim_num 1
dims_basis_shell_prim_num 0 12
rank_basis_shell_factor 1
dims_basis_shell_factor 0 12
rank_basis_shell_prim_index 1
dims_basis_shell_prim_index 0 12
rank_basis_exponent 1
dims_basis_exponent 0 50
rank_basis_coefficient 1
dims_basis_coefficient 0 50
rank_basis_prim_factor 1
dims_basis_prim_factor 0 50
basis_num_isSet 1
basis_num 12
basis_prim_num_isSet 1
basis_prim_num 50
len_basis_type 9
basis_type
Gaussian
basis_nucleus_index
0
6
basis_nucleus_shell_num
6
6
basis_shell_ang_mom
0
0
0
1
1
2
0
0
0
1
1
2
basis_shell_prim_num
9
9
1
4
1
1
9
9
1
4
1
1
basis_shell_factor
9.9999971897081508e-01
9.9999963111699008e-01
1.0000000000000000e+00
1.0000002163655846e+00
1.0000000000000000e+00
1.0000000000000002e+00
9.9999971897081508e-01
9.9999963111699008e-01
1.0000000000000000e+00
1.0000002163655846e+00
1.0000000000000000e+00
1.0000000000000002e+00
basis_shell_prim_index
0
9
18
19
23
24
25
34
43
44
48
49
basis_exponent
2.9400000000000000e+03
4.4119999999999999e+02
1.0050000000000000e+02
2.8430000000000000e+01
9.1690000000000005e+00
3.1960000000000002e+00
1.1590000000000000e+00
1.8110000000000001e-01
5.8900000000000001e-02
2.9400000000000000e+03
4.4119999999999999e+02
1.0050000000000000e+02
2.8430000000000000e+01
9.1690000000000005e+00
3.1960000000000002e+00
1.1590000000000000e+00
1.8110000000000001e-01
5.8900000000000001e-02
5.8900000000000001e-02
3.6190000000000002e+00
7.1099999999999997e-01
1.9510000000000000e-01
6.0179999999999997e-02
6.0179999999999997e-02
2.3540000000000000e-01
2.9400000000000000e+03
4.4119999999999999e+02
1.0050000000000000e+02
2.8430000000000000e+01
9.1690000000000005e+00
3.1960000000000002e+00
1.1590000000000000e+00
1.8110000000000001e-01
5.8900000000000001e-02
2.9400000000000000e+03
4.4119999999999999e+02
1.0050000000000000e+02
2.8430000000000000e+01
9.1690000000000005e+00
3.1960000000000002e+00
1.1590000000000000e+00
1.8110000000000001e-01
5.8900000000000001e-02
5.8900000000000001e-02
3.6190000000000002e+00
7.1099999999999997e-01
1.9510000000000000e-01
6.0179999999999997e-02
6.0179999999999997e-02
2.3540000000000000e-01
basis_coefficient
6.8000000000000005e-04
5.2360000000000002e-03
2.6606000000000001e-02
9.9992999999999999e-02
2.6970200000000000e-01
4.5146900000000001e-01
2.9507400000000000e-01
1.2586999999999999e-02
-3.7559999999999998e-03
-1.2300000000000001e-04
-9.6599999999999995e-04
-4.8310000000000002e-03
-1.9314000000000001e-02
-5.3280000000000001e-02
-1.2072300000000000e-01
-1.3343500000000000e-01
5.3076699999999999e-01
5.8011699999999999e-01
1.0000000000000000e+00
2.9111000000000001e-02
1.6936499999999999e-01
5.1345799999999997e-01
4.7933799999999999e-01
1.0000000000000000e+00
1.0000000000000000e+00
6.8000000000000005e-04
5.2360000000000002e-03
2.6606000000000001e-02
9.9992999999999999e-02
2.6970200000000000e-01
4.5146900000000001e-01
2.9507400000000000e-01
1.2586999999999999e-02
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5.3076699999999999e-01
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2.9111000000000001e-02
1.6936499999999999e-01
5.1345799999999997e-01
4.7933799999999999e-01
1.0000000000000000e+00
1.0000000000000000e+00
basis_prim_factor
2.8455786257606746e+02
6.8609889528700521e+01
2.2622189630797177e+01
8.7749113372175405e+00
3.7553599626065184e+00
1.7035903455455901e+00
7.9610924849766440e-01
1.9785586566953522e-01
8.5211176837619682e-02
2.8455786257606746e+02
6.8609889528700521e+01
2.2622189630797177e+01
8.7749113372175405e+00
3.7553599626065184e+00
1.7035903455455901e+00
7.9610924849766440e-01
1.9785586566953522e-01
8.5211176837619682e-02
8.5211176837619682e-02
7.1150149470514927e+00
9.3063008649662049e-01
1.8482540845270204e-01
4.2486926670212505e-02
4.2486926670212505e-02
1.3093952423233909e-01
2.8455786257606746e+02
6.8609889528700521e+01
2.2622189630797177e+01
8.7749113372175405e+00
3.7553599626065184e+00
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7.9610924849766440e-01
1.9785586566953522e-01
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7.1150149470514927e+00
9.3063008649662049e-01
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1.3093952423233909e-01

4
share/qmckl/test_data/be2/electron.txt Normal file
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@ -0,0 +1,4 @@
electron_up_num_isSet 1
electron_up_num 4
electron_dn_num_isSet 1
electron_dn_num 4

11
share/qmckl/test_data/be2/metadata.txt Normal file
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@ -0,0 +1,11 @@
rank_metadata_code 0
rank_metadata_author 0
metadata_code_num_isSet 0
metadata_author_num_isSet 0
len_metadata_package_version 6
metadata_package_version
1.1.0
len_metadata_description 0
metadata_description
metadata_code
metadata_author

854
share/qmckl/test_data/be2/mo.txt Normal file
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@ -0,0 +1,854 @@
rank_mo_coefficient 2
dims_mo_coefficient 0 28
dims_mo_coefficient 1 30
rank_mo_occupation 0
rank_mo_class 0
rank_mo_symmetry 0
mo_num_isSet 1
mo_num 28
len_mo_type 0
mo_type
mo_coefficient
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mo_occupation
mo_class
mo_symmetry

2370
share/qmckl/test_data/be2/mo_1e_int.txt Normal file
View File

File diff suppressed because it is too large Load Diff

24
share/qmckl/test_data/be2/nucleus.txt Normal file
View File

@ -0,0 +1,24 @@
rank_nucleus_charge 1
dims_nucleus_charge 0 2
rank_nucleus_coord 2
dims_nucleus_coord 0 2
dims_nucleus_coord 1 3
rank_nucleus_label 1
dims_nucleus_label 0 2
nucleus_num_isSet 1
nucleus_num 2
len_nucleus_point_group 0
nucleus_point_group
nucleus_charge
4.0000000000000000e+00
4.0000000000000000e+00
nucleus_coord
0.0000000000000000e+00
0.0000000000000000e+00
2.3183160107063618e+00
0.0000000000000000e+00
0.0000000000000000e+00
-2.3183160107063618e+00
nucleus_label
Be
Be

41
tools/build_makefile.py
View File

@ -134,7 +134,7 @@ def main():
DEPS[fo] += [f90, "$(src_qmckl_fo)"]
else:
DEPS[fo] = [f90, "$(src_qmckl_fo)"]
if "(eval fh_func)" in grep:
FH_FUNC_FILES += [fh_func]
@ -151,7 +151,7 @@ def main():
else:
DEPS[fh_type] = [tangled]
if "(eval c_test)" in grep:
C_TEST_FILES += [c_test]
@ -164,7 +164,7 @@ def main():
TESTS[c_test_x] += [c_test, "$(qmckl_h)"]
else:
TESTS[c_test_x] = [c_test, "$(qmckl_h)"]
if "(eval f_test)" in grep:
F_TEST_FILES += [f_test]
@ -181,20 +181,20 @@ def main():
output = ["",
"## Source files",
"",
"ORG_FILES="+" ".join(ORG_FILES),
"ORG_FILES="+" ".join(ORG_FILES),
"TANGLED_FILES="+" ".join(TANGLED_FILES),
"EXPORTED_FILES="+" ".join(EXPORTED_FILES),
"C_FILES="+" ".join(C_FILES),
"F_FILES="+" ".join(F_FILES),
"C_O_FILES="+" ".join(C_O_FILES),
"FH_FUNC_FILES="+" ".join(FH_FUNC_FILES),
"FH_TYPE_FILES="+" ".join(FH_TYPE_FILES),
"H_FUNC_FILES="+" ".join(H_FUNC_FILES),
"H_TYPE_FILES="+" ".join(H_TYPE_FILES),
"H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES),
"H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES),
"C_TEST_FILES="+" ".join(C_TEST_FILES),
"F_TEST_FILES="+" ".join(F_TEST_FILES),
"EXPORTED_FILES="+" ".join(EXPORTED_FILES),
"C_FILES="+" ".join(C_FILES),
"F_FILES="+" ".join(F_FILES),
"C_O_FILES="+" ".join(C_O_FILES),
"FH_FUNC_FILES="+" ".join(FH_FUNC_FILES),
"FH_TYPE_FILES="+" ".join(FH_TYPE_FILES),
"H_FUNC_FILES="+" ".join(H_FUNC_FILES),
"H_TYPE_FILES="+" ".join(H_TYPE_FILES),
"H_PRIVATE_FUNC_FILES="+" ".join(H_PRIVATE_FUNC_FILES),
"H_PRIVATE_TYPE_FILES="+" ".join(H_PRIVATE_TYPE_FILES),
"C_TEST_FILES="+" ".join(C_TEST_FILES),
"F_TEST_FILES="+" ".join(F_TEST_FILES),
"TESTS="+" ".join(TESTS.keys()).replace("$(srcdir)/",""),
"HTML_FILES="+" ".join(HTML.values()),
"TEXT_FILES="+" ".join(TEXT.values()),
@ -234,10 +234,17 @@ def main():
prefix = "tests_" + f.rsplit("/",1)[-1]
output += [ prefix + "_SOURCES = " + \
" ".join(TESTS[f]).replace("$(srcdir)",""),
prefix + "_LDADD = src/libqmckl.la",
prefix + "_LDADD = src/libqmckl.la",
prefix + "_LDFLAGS = -no-install",
"" ]
tmp = "dist_testdata_DATA = "
for dir in glob("share/qmckl/test_data/*"):
for f in glob("%s/*"%(dir)):
tmp += " \\\n "+f
tmp += "\n"
output += tmp.split("\n")
output+= ["",
"## Documentation",
"",