mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-24 22:21:46 +02:00
Added new test
This commit is contained in:
parent
f43a4ebff8
commit
6afb78429a
@ -55,8 +55,10 @@ src_qmckl_fo = src/qmckl_f.o
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header_tests = tests/chbrclf.h tests/n2.h
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header_tests = tests/chbrclf.h tests/n2.h
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fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
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fortrandir = $(datadir)/$(PACKAGE_NAME)/fortran/
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testdatadir = $(datadir)/$(PACKAGE_NAME)/test_data/
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dist_fortran_DATA = $(qmckl_f)
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dist_fortran_DATA = $(qmckl_f)
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AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
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AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
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lib_LTLIBRARIES = src/libqmckl.la
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lib_LTLIBRARIES = src/libqmckl.la
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@ -1,166 +0,0 @@
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/* include/config.h.in. Generated from configure.ac by autoheader. */
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/* Define to turn on debugging checks */
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#undef DEBUG
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/* Define when using the profiler tool */
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#undef ENABLE_PROF
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/* Define to 1 if your Fortran compiler doesn't accept -c and -o together. */
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#undef FC_NO_MINUS_C_MINUS_O
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/* Define to 1 if you have the <assert.h> header file. */
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#undef HAVE_ASSERT_H
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/* Define to 1 if you have the <dlfcn.h> header file. */
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#undef HAVE_DLFCN_H
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/* Define to 1 if you have the <errno.h> header file. */
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#undef HAVE_ERRNO_H
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/* Define to 1 if you have the <inttypes.h> header file. */
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#undef HAVE_INTTYPES_H
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/* Define to 1 if you have the `efence' library (-lefence). */
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#undef HAVE_LIBEFENCE
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/* Define to 1 if you have the `m' library (-lm). */
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#undef HAVE_LIBM
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/* Define to 1 if you have the `pthread' library (-lpthread). */
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#undef HAVE_LIBPTHREAD
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/* Define to 1 if you have the `trexio' library (-ltrexio). */
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#undef HAVE_LIBTREXIO
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/* Define to 1 if your system has a GNU libc compatible `malloc' function, and
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to 0 otherwise. */
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#undef HAVE_MALLOC
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/* Define to 1 if you have the <malloc.h> header file. */
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#undef HAVE_MALLOC_H
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/* Define to 1 if you have the <math.h> header file. */
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#undef HAVE_MATH_H
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/* Define to 1 if you have the <memory.h> header file. */
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#undef HAVE_MEMORY_H
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/* Define to 1 if you have the `memset' function. */
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#undef HAVE_MEMSET
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/* Define to 1 if you have the <pthread.h> header file. */
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#undef HAVE_PTHREAD_H
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/* Define to 1 if you have the <stdbool.h> header file. */
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#undef HAVE_STDBOOL_H
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/* Define to 1 if you have the <stdint.h> header file. */
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#undef HAVE_STDINT_H
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/* Define to 1 if you have the <stdio.h> header file. */
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#undef HAVE_STDIO_H
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/* Define to 1 if you have the <stdlib.h> header file. */
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#undef HAVE_STDLIB_H
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/* Define to 1 if you have the `strerror' function. */
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#undef HAVE_STRERROR
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/* Define to 1 if you have the <strings.h> header file. */
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#undef HAVE_STRINGS_H
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/* Define to 1 if you have the <string.h> header file. */
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#undef HAVE_STRING_H
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/* Define to 1 if you have the <sys/stat.h> header file. */
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#undef HAVE_SYS_STAT_H
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/* Define to 1 if you have the <sys/types.h> header file. */
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#undef HAVE_SYS_TYPES_H
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/* Define if your have libtrexio */
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#undef HAVE_TREXIO
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/* Define to 1 if you have the <unistd.h> header file. */
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#undef HAVE_UNISTD_H
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/* Define to 1 if the system has the type `_Bool'. */
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#undef HAVE__BOOL
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/* Define to the sub-directory where libtool stores uninstalled libraries. */
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#undef LT_OBJDIR
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/* Define to use debugging malloc/free */
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#undef MALLOC_TRACE
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/* Define to 1 if your C compiler doesn't accept -c and -o together. */
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#undef NO_MINUS_C_MINUS_O
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/* Name of package */
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#undef PACKAGE
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/* Define to the address where bug reports for this package should be sent. */
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#undef PACKAGE_BUGREPORT
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/* Define to the full name of this package. */
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#undef PACKAGE_NAME
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/* Define to the full name and version of this package. */
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#undef PACKAGE_STRING
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/* Define to the one symbol short name of this package. */
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#undef PACKAGE_TARNAME
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/* Define to the home page for this package. */
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#undef PACKAGE_URL
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/* Define to the version of this package. */
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#undef PACKAGE_VERSION
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/* major version */
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#undef QMCKL_VERSION_MAJOR
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/* minor version */
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#undef QMCKL_VERSION_MINOR
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/* patch version */
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#undef QMCKL_VERSION_PATCH
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/* Define to 1 if you have the ANSI C header files. */
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#undef STDC_HEADERS
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/* Version number of package */
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#undef VERSION
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/* Define for Solaris 2.5.1 so the uint32_t typedef from <sys/synch.h>,
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<pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
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#define below would cause a syntax error. */
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#undef _UINT32_T
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/* Define for Solaris 2.5.1 so the uint64_t typedef from <sys/synch.h>,
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<pthread.h>, or <semaphore.h> is not used. If the typedef were allowed, the
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#define below would cause a syntax error. */
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#undef _UINT64_T
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/* Define to the type of a signed integer type of width exactly 32 bits if
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such a type exists and the standard includes do not define it. */
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#undef int32_t
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/* Define to the type of a signed integer type of width exactly 64 bits if
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such a type exists and the standard includes do not define it. */
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#undef int64_t
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/* Define to rpl_malloc if the replacement function should be used. */
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#undef malloc
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/* Define to `unsigned int' if <sys/types.h> does not define. */
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#undef size_t
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/* Define to the type of an unsigned integer type of width exactly 32 bits if
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such a type exists and the standard includes do not define it. */
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#undef uint32_t
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/* Define to the type of an unsigned integer type of width exactly 64 bits if
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such a type exists and the standard includes do not define it. */
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#undef uint64_t
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@ -60058,8 +60058,8 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
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#+BEGIN_example
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#+BEGIN_example
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2
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2
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N2
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N2
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N 0.000000 0.000000 0.000000
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N 0.000000 0.000000 0.00
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N 0.000000 0.000000 2.059801
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N 0.000000 0.000000 1.09
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#+END_example
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#+END_example
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Nuclear coordinates are stored in atomic units in transposed format.
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Nuclear coordinates are stored in atomic units in transposed format.
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@ -22,6 +22,8 @@ to prepare the context by reading the required data from a TREXIO file.
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#include "chbrclf.h"
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#include "chbrclf.h"
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#include <stdio.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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int main() {
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int main() {
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qmckl_context context;
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qmckl_context context;
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@ -882,7 +884,17 @@ qmckl_trexio_read(const qmckl_context context, const char* file_name)
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qmckl_exit_code rc;
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qmckl_exit_code rc;
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char fname[256];
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char fname[256];
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char message[256];
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char message[256];
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rc = qmckl_trexio_read(context, "share/qmckl/test_data/chbrclf");
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if (getenv("QMCKL_TESTDIR") == NULL) {
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fprintf(stderr, "QMCKL_TESTDIR not set\n");
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exit(2);
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}
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strncpy(fname, getenv("QMCKL_TESTDIR"),255);
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strncat(fname, "/chbrclf", 255);
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rc = qmckl_trexio_read(context, fname);
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if (rc != QMCKL_SUCCESS) {
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if (rc != QMCKL_SUCCESS) {
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printf("%s\n", qmckl_string_of_error(rc));
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printf("%s\n", qmckl_string_of_error(rc));
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qmckl_get_error(context, &rc, fname, message);
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qmckl_get_error(context, &rc, fname, message);
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0
share/qmckl/test_data/be2/.lock
Normal file
0
share/qmckl/test_data/be2/.lock
Normal file
70
share/qmckl/test_data/be2/ao.txt
Normal file
70
share/qmckl/test_data/be2/ao.txt
Normal file
@ -0,0 +1,70 @@
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rank_ao_shell 1
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dims_ao_shell 0 30
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rank_ao_normalization 1
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dims_ao_normalization 0 30
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ao_cartesian_isSet 1
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ao_cartesian 1
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ao_num_isSet 1
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ao_num 30
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ao_shell
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0
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1
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2
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3
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3
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3
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4
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4
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4
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5
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5
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5
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5
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5
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5
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6
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7
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8
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9
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9
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9
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10
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10
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10
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11
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11
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11
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11
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11
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11
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ao_normalization
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000002e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688772e+00
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1.7320508075688767e+00
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9.9999999999999978e-01
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1.7320508075688772e+00
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9.9999999999999978e-01
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.0000000000000002e+00
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1.0000000000000000e+00
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1.0000000000000000e+00
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1.7320508075688776e+00
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1.7320508075688772e+00
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1.0000000000000000e+00
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1.7320508075688776e+00
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1.0000000000000000e+00
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3620
share/qmckl/test_data/be2/ao_1e_int.txt
Normal file
3620
share/qmckl/test_data/be2/ao_1e_int.txt
Normal file
File diff suppressed because it is too large
Load Diff
236
share/qmckl/test_data/be2/basis.txt
Normal file
236
share/qmckl/test_data/be2/basis.txt
Normal file
@ -0,0 +1,236 @@
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rank_basis_nucleus_index 1
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dims_basis_nucleus_index 0 2
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rank_basis_nucleus_shell_num 1
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dims_basis_nucleus_shell_num 0 2
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rank_basis_shell_ang_mom 1
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dims_basis_shell_ang_mom 0 12
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rank_basis_shell_prim_num 1
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dims_basis_shell_prim_num 0 12
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rank_basis_shell_factor 1
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dims_basis_shell_factor 0 12
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rank_basis_shell_prim_index 1
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dims_basis_shell_prim_index 0 12
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rank_basis_exponent 1
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dims_basis_exponent 0 50
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rank_basis_coefficient 1
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dims_basis_coefficient 0 50
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rank_basis_prim_factor 1
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dims_basis_prim_factor 0 50
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basis_num_isSet 1
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basis_num 12
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basis_prim_num_isSet 1
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basis_prim_num 50
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len_basis_type 9
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basis_type
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Gaussian
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basis_nucleus_index
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0
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6
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basis_nucleus_shell_num
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6
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6
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basis_shell_ang_mom
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0
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0
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0
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1
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1
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2
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0
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0
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0
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1
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1
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2
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basis_shell_prim_num
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9
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9
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1
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4
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1
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1
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9
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9
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1
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4
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1
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1
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basis_shell_factor
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9.9999971897081508e-01
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9.9999963111699008e-01
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1.0000000000000000e+00
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1.0000002163655846e+00
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1.0000000000000000e+00
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1.0000000000000002e+00
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9.9999971897081508e-01
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9.9999963111699008e-01
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1.0000000000000000e+00
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1.0000002163655846e+00
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1.0000000000000000e+00
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1.0000000000000002e+00
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basis_shell_prim_index
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0
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9
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18
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19
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23
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24
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25
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34
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43
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44
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48
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49
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basis_exponent
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2.9400000000000000e+03
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4.4119999999999999e+02
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1.0050000000000000e+02
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2.8430000000000000e+01
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9.1690000000000005e+00
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3.1960000000000002e+00
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1.1590000000000000e+00
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1.8110000000000001e-01
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5.8900000000000001e-02
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2.9400000000000000e+03
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4.4119999999999999e+02
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1.0050000000000000e+02
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2.8430000000000000e+01
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|
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
|
||||||
|
-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
|
||||||
|
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
|
||||||
|
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
|
4
share/qmckl/test_data/be2/electron.txt
Normal file
4
share/qmckl/test_data/be2/electron.txt
Normal file
@ -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
11
share/qmckl/test_data/be2/metadata.txt
Normal file
@ -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
854
share/qmckl/test_data/be2/mo.txt
Normal file
@ -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
|
||||||
|
-7.0721075166082403e-01
|
||||||
|
-8.4640142220538696e-04
|
||||||
|
2.9398577074268899e-04
|
||||||
|
2.4383493049404299e-10
|
||||||
|
2.2224952220095200e-10
|
||||||
|
2.7989678358100701e-04
|
||||||
|
-2.6329911213756698e-10
|
||||||
|
-2.2904776108994999e-10
|
||||||
|
-4.1344564092538202e-04
|
||||||
|
-5.7269518868910298e-05
|
||||||
|
-1.4534593577561000e-18
|
||||||
|
1.3575686263628201e-11
|
||||||
|
-5.7269518868925802e-05
|
||||||
|
9.2284264952617201e-12
|
||||||
|
1.1453903773783699e-04
|
||||||
|
-7.0721075166061498e-01
|
||||||
|
-8.4640137486997598e-04
|
||||||
|
2.9398147898855202e-04
|
||||||
|
-1.5386527980984601e-10
|
||||||
|
-5.7381766191219903e-11
|
||||||
|
-2.7989467487437902e-04
|
||||||
|
2.0567257857029200e-10
|
||||||
|
1.0069577755683501e-10
|
||||||
|
4.1344292069720498e-04
|
||||||
|
-5.7269890490102097e-05
|
||||||
|
9.4846217292739991e-19
|
||||||
|
-3.1091800440165801e-12
|
||||||
|
-5.7269890490100898e-05
|
||||||
|
-1.8692448451225200e-12
|
||||||
|
1.1453978098020499e-04
|
||||||
|
7.0755922441833596e-01
|
||||||
|
2.3295864170073300e-03
|
||||||
|
-4.5739491884162096e-03
|
||||||
|
1.6792264360620400e-10
|
||||||
|
1.7374668227397101e-10
|
||||||
|
-1.4548032295907600e-03
|
||||||
|
-1.6381999029192999e-10
|
||||||
|
-1.7763418845587500e-10
|
||||||
|
2.4599715411151202e-03
|
||||||
|
-2.7013636561849401e-04
|
||||||
|
-8.6882900914044800e-17
|
||||||
|
-6.5219039915486296e-12
|
||||||
|
-2.7013636561821298e-04
|
||||||
|
-3.3846199538894199e-12
|
||||||
|
5.4027273123671198e-04
|
||||||
|
-7.0755922403196403e-01
|
||||||
|
-2.3295864726529500e-03
|
||||||
|
4.5739492173190099e-03
|
||||||
|
-7.4629646084024303e-11
|
||||||
|
-1.3959225482197400e-10
|
||||||
|
-1.4548034467005500e-03
|
||||||
|
7.5727411712699505e-11
|
||||||
|
1.4538554754373699e-10
|
||||||
|
2.4599717569785502e-03
|
||||||
|
2.7013634642488501e-04
|
||||||
|
8.9010856268087394e-17
|
||||||
|
4.3478623902606402e-13
|
||||||
|
2.7013634642482598e-04
|
||||||
|
-8.3946884468938404e-13
|
||||||
|
-5.4027269284971505e-04
|
||||||
|
1.8814332337444600e-03
|
||||||
|
7.0971366351881204e-01
|
||||||
|
-1.4511148101077900e-01
|
||||||
|
4.8207867186895403e-10
|
||||||
|
7.9122938106352503e-10
|
||||||
|
-1.5746929814788699e-01
|
||||||
|
-5.5078352728447900e-10
|
||||||
|
-9.2179922719884896e-10
|
||||||
|
6.1723070208405902e-02
|
||||||
|
-8.7948100624307603e-03
|
||||||
|
1.1525644357643800e-16
|
||||||
|
8.6298754385290092e-12
|
||||||
|
-8.7948100624306406e-03
|
||||||
|
1.9541883824831700e-11
|
||||||
|
1.7589620124861399e-02
|
||||||
|
1.8814332463198500e-03
|
||||||
|
7.0971366352465404e-01
|
||||||
|
-1.4511148099536200e-01
|
||||||
|
-3.5283627986359002e-10
|
||||||
|
-7.1699840235555201e-10
|
||||||
|
1.5746929821713601e-01
|
||||||
|
4.3431941416993903e-10
|
||||||
|
8.5728180996150101e-10
|
||||||
|
-6.1723070244456300e-02
|
||||||
|
-8.7948100729340600e-03
|
||||||
|
-1.9032973973149101e-17
|
||||||
|
1.3494647445894400e-11
|
||||||
|
-8.7948100729343098e-03
|
||||||
|
2.0302916883829999e-11
|
||||||
|
1.7589620145868401e-02
|
||||||
|
-2.7094045638340202e-03
|
||||||
|
6.8362376295314298e-01
|
||||||
|
1.5764087330816101e-01
|
||||||
|
2.2956440424847301e-11
|
||||||
|
2.1768179290555201e-10
|
||||||
|
1.4403529789410299e-01
|
||||||
|
-3.3895539553199502e-11
|
||||||
|
-2.6244915057405802e-10
|
||||||
|
-2.6279053302808001e-02
|
||||||
|
6.9131665678477897e-03
|
||||||
|
-4.4851569673813903e-17
|
||||||
|
2.5807996521048300e-12
|
||||||
|
6.9131665678479398e-03
|
||||||
|
7.2465613130679097e-12
|
||||||
|
-1.3826333135695699e-02
|
||||||
|
2.7094066156690901e-03
|
||||||
|
-6.8362376293454497e-01
|
||||||
|
-1.5764087331776300e-01
|
||||||
|
-3.9610655163515502e-11
|
||||||
|
-2.2523636301667499e-10
|
||||||
|
1.4403529793836400e-01
|
||||||
|
4.9319263329388902e-11
|
||||||
|
2.6928031034895902e-10
|
||||||
|
-2.6279053347162001e-02
|
||||||
|
-6.9131665638129001e-03
|
||||||
|
6.8033103805249899e-18
|
||||||
|
1.5976349822409799e-12
|
||||||
|
-6.9131665638129400e-03
|
||||||
|
6.9420854729237001e-12
|
||||||
|
1.3826333127625800e-02
|
||||||
|
2.6169223221624700e-02
|
||||||
|
3.3928126066295097e-02
|
||||||
|
-3.7131325682296401e-01
|
||||||
|
-3.8054943571425903e-11
|
||||||
|
-9.7219511495836006e-11
|
||||||
|
-4.8414296655770400e-01
|
||||||
|
3.6637887649198898e-11
|
||||||
|
1.1042518972448299e-10
|
||||||
|
-1.8915347847529701e-01
|
||||||
|
-7.7446607959373703e-03
|
||||||
|
5.8352709498152800e-16
|
||||||
|
1.9206658837610000e-12
|
||||||
|
-7.7446607959373703e-03
|
||||||
|
-1.3625485197316100e-12
|
||||||
|
1.5489321591874701e-02
|
||||||
|
2.6169223260136699e-02
|
||||||
|
3.3928126053263799e-02
|
||||||
|
-3.7131325685442101e-01
|
||||||
|
-2.1555478878464700e-11
|
||||||
|
7.1826453231289794e-11
|
||||||
|
4.8414296654170202e-01
|
||||||
|
1.8909767099903602e-11
|
||||||
|
-8.7187669194950602e-11
|
||||||
|
1.8915347846135699e-01
|
||||||
|
-7.7446607910455099e-03
|
||||||
|
-4.3781226047057002e-18
|
||||||
|
-1.8910007914556899e-12
|
||||||
|
-7.7446607910465603e-03
|
||||||
|
-2.6225886213881401e-12
|
||||||
|
1.5489321582092101e-02
|
||||||
|
1.5436838988382599e-10
|
||||||
|
6.8441106343283396e-10
|
||||||
|
-6.5032696723372503e-10
|
||||||
|
-2.9395717785548697e-01
|
||||||
|
-1.9340252842475100e-01
|
||||||
|
-1.6245257273823701e-10
|
||||||
|
-2.1973031423966000e-01
|
||||||
|
-1.4456662924903399e-01
|
||||||
|
2.5750172905065701e-10
|
||||||
|
-1.6288544527154100e-11
|
||||||
|
-4.1536972840299702e-18
|
||||||
|
1.3763627299460800e-02
|
||||||
|
-1.6288473027628201e-11
|
||||||
|
9.0554697097865108e-03
|
||||||
|
3.2577017554782297e-11
|
||||||
|
1.5437714184527701e-10
|
||||||
|
6.8618453792743297e-10
|
||||||
|
-6.4581905028750498e-10
|
||||||
|
-2.9395717785548697e-01
|
||||||
|
-1.9340252842475000e-01
|
||||||
|
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||||||
|
5.9809803799819196e-13
|
||||||
|
-1.1184360216680100e+00
|
||||||
|
5.1604427313037998e-12
|
||||||
|
-1.2338492226914499e-13
|
||||||
|
-8.6031448401599597e-01
|
||||||
|
-5.8157814334275004e-01
|
||||||
|
-6.2796905313327397e-16
|
||||||
|
8.6980208643988896e-13
|
||||||
|
-5.8157814334274804e-01
|
||||||
|
8.6813498818952896e-13
|
||||||
|
1.1631562866855001e+00
|
||||||
|
7.2439162549396405e-02
|
||||||
|
-2.1012513343480699e-02
|
||||||
|
-2.4533973049441302e+00
|
||||||
|
1.8071516922317900e-11
|
||||||
|
1.5836059015021800e-11
|
||||||
|
-1.1184360216394300e+00
|
||||||
|
-1.5976218913866899e-11
|
||||||
|
-1.3047323312282999e-11
|
||||||
|
-8.6031448404482502e-01
|
||||||
|
5.8157814334507396e-01
|
||||||
|
3.8643531451905200e-16
|
||||||
|
-1.0033126668429899e-13
|
||||||
|
5.8157814334507296e-01
|
||||||
|
8.4526095928371105e-14
|
||||||
|
-1.1631562866901499e+00
|
||||||
|
mo_occupation
|
||||||
|
mo_class
|
||||||
|
mo_symmetry
|
2370
share/qmckl/test_data/be2/mo_1e_int.txt
Normal file
2370
share/qmckl/test_data/be2/mo_1e_int.txt
Normal file
File diff suppressed because it is too large
Load Diff
24
share/qmckl/test_data/be2/nucleus.txt
Normal file
24
share/qmckl/test_data/be2/nucleus.txt
Normal 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
|
@ -238,6 +238,13 @@ def main():
|
|||||||
prefix + "_LDFLAGS = -no-install",
|
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+= ["",
|
output+= ["",
|
||||||
"## Documentation",
|
"## Documentation",
|
||||||
"",
|
"",
|
||||||
|
Loading…
Reference in New Issue
Block a user