mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Merge branch 'master' into wf_det_grad_cof
This commit is contained in:
commit
07033b9b55
16
.github/workflows/test-build.yml
vendored
16
.github/workflows/test-build.yml
vendored
@ -18,9 +18,11 @@ jobs:
|
||||
run: sudo apt-get install emacs autoconf libhdf5-dev
|
||||
- name: Install trexio
|
||||
run: |
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
|
||||
tar -zxf trexio-1.0.0.tar.gz
|
||||
cd trexio-1.0.0
|
||||
# TODO: Update the following link when v1.1 will be released
|
||||
export VERSION=1.1.0
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
||||
tar -zxf trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=/usr
|
||||
make -j 8
|
||||
sudo make install
|
||||
@ -34,6 +36,7 @@ jobs:
|
||||
make -j check
|
||||
ldd tests/test_qmckl_ao
|
||||
- name: Archive test log file
|
||||
if: failure()
|
||||
uses: actions/upload-artifact@v2
|
||||
with:
|
||||
name: test-report
|
||||
@ -41,6 +44,13 @@ jobs:
|
||||
- name: Dist test
|
||||
run: |
|
||||
make distcheck
|
||||
- name: Archive test log file
|
||||
if: failure()
|
||||
uses: actions/upload-artifact@v2
|
||||
with:
|
||||
name: dist-report
|
||||
path: test-suite.log
|
||||
|
||||
|
||||
# x86_macos:
|
||||
#
|
||||
|
29
Makefile.am
29
Makefile.am
@ -59,10 +59,13 @@ 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/
|
||||
fortrandir = $(datadir)/qmckl/fortran/
|
||||
|
||||
dist_fortran_DATA = $(qmckl_f)
|
||||
|
||||
AM_CPPFLAGS = -I$(srcdir)/src -I$(srcdir)/include
|
||||
AM_CPPFLAGS += -DQMCKL_TEST_DIR="\"$(abs_srcdir)/share/qmckl/test_data/\""
|
||||
|
||||
|
||||
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) $(qmckl_probes_src)
|
||||
@ -71,7 +74,7 @@ export qmckl_f qmckl_h srcdir
|
||||
|
||||
CLEANFILES+=$(test_qmckl_f) $(src_qmckl_f) $(test_qmckl_o) $(src_qmckl_o)
|
||||
|
||||
htmlize_el=share/doc/qmckl/html/htmlize.el
|
||||
htmlize_el=$(srcdir)/share/doc/qmckl/html/htmlize.el
|
||||
|
||||
include generated.mk
|
||||
|
||||
@ -126,17 +129,17 @@ BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC
|
||||
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 \
|
||||
tools/build_makefile.py \
|
||||
tools/build_qmckl_f.sh \
|
||||
tools/build_qmckl_h.sh \
|
||||
tools/config_doc.el \
|
||||
tools/config_tangle.el \
|
||||
tools/init.el \
|
||||
tools/install_htmlize.sh \
|
||||
tools/lib.org \
|
||||
tools/tangle.sh \
|
||||
tools/theme.setup
|
||||
$(srcdir)/tools/build_doc.sh \
|
||||
$(srcdir)/tools/build_makefile.py \
|
||||
$(srcdir)/tools/build_qmckl_f.sh \
|
||||
$(srcdir)/tools/build_qmckl_h.sh \
|
||||
$(srcdir)/tools/config_doc.el \
|
||||
$(srcdir)/tools/config_tangle.el \
|
||||
$(srcdir)/tools/init.el \
|
||||
$(srcdir)/tools/install_htmlize.sh \
|
||||
$(srcdir)/tools/lib.org \
|
||||
$(srcdir)/tools/tangle.sh \
|
||||
$(srcdir)/tools/theme.setup
|
||||
|
||||
|
||||
## Silent
|
||||
|
17
README.md
17
README.md
@ -46,6 +46,23 @@ sudo make install
|
||||
sudo make installcheck
|
||||
```
|
||||
|
||||
## Verificarlo CI
|
||||
|
||||
Since Verificarlo should not be a dependency of QMCkl, all Verificarlo
|
||||
functions are called only when the support is explicitely enabled (and ignored
|
||||
by the preprocessor otherwise). To enable vfc_ci support, the library should be
|
||||
configured with the following command :
|
||||
|
||||
```
|
||||
QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install \ --enable-silent-rules --enable-maintainer-mode --enable-vfc_ci --host=x86_64 \ CC="verificarlo-f" FC="verificarlo-f"
|
||||
```
|
||||
|
||||
where CC and FC are set to verificarlo-f, and support is explicitely enabled
|
||||
with the --enable-vfc_ci flag. Configuring the library with the "standard"
|
||||
command will cause all calls to Verificarlo related functions to be ignored,
|
||||
and the library will be built as usual.
|
||||
|
||||
|
||||
------------------------------
|
||||
|
||||
![European flag](https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg)
|
||||
|
48
TODO.org
48
TODO.org
@ -1,48 +0,0 @@
|
||||
#+STARTUP: showeverything
|
||||
|
||||
* Set up CI on Travis
|
||||
* Write tests
|
||||
|
||||
* malloc/free : Parameters for accelerators?
|
||||
We should define qmckl_malloc and qmckl_free just to give the
|
||||
possibility of the HPC implementations to define how they allocate the
|
||||
memory (on CPU or GPU, using alternatives to malloc/free, etc).
|
||||
A possibility could be to pass the id of a NUMA domain as a parameter of
|
||||
qmckl_malloc, where the domain id is something obtained from the
|
||||
context.
|
||||
|
||||
|
||||
* TRANSA, TRANSB
|
||||
* Performance info
|
||||
* Benchmark interpolation of basis functions
|
||||
* Complex numbers
|
||||
* Adjustable number for derivatives (1,2,3)
|
||||
|
||||
* 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"`
|
31
configure.ac
31
configure.ac
@ -49,9 +49,9 @@ AC_CONFIG_MACRO_DIR([m4])
|
||||
VERSION_MAJOR=`echo ${PACKAGE_VERSION} | cut -d. -f1`
|
||||
VERSION_MINOR=`echo ${PACKAGE_VERSION} | cut -d. -f2`
|
||||
VERSION_PATCH=`echo ${PACKAGE_VERSION} | cut -d. -f3 | cut -d- -f1`
|
||||
AC_DEFINE_UNQUOTED(QMCKL_VERSION_MAJOR, [$VERSION_MAJOR], [major version])
|
||||
AC_DEFINE_UNQUOTED(QMCKL_VERSION_MINOR, [$VERSION_MINOR], [minor version])
|
||||
AC_DEFINE_UNQUOTED(QMCKL_VERSION_PATCH, [$VERSION_PATCH], [patch version])
|
||||
AC_DEFINE_UNQUOTED([QMCKL_VERSION_MAJOR], [$VERSION_MAJOR], [major version])
|
||||
AC_DEFINE_UNQUOTED([QMCKL_VERSION_MINOR], [$VERSION_MINOR], [minor version])
|
||||
AC_DEFINE_UNQUOTED([QMCKL_VERSION_PATCH], [$VERSION_PATCH], [patch version])
|
||||
AC_SUBST([VERSION_MAJOR])
|
||||
AC_SUBST([VERSION_MINOR])
|
||||
AC_SUBST([VERSION_PATCH])
|
||||
@ -92,12 +92,30 @@ AC_CHECK_LIB([pthread], [pthread_create])
|
||||
# OpenMP
|
||||
#AC_ARG_WITH(openmp, [AC_HELP_STRING([--with-openmp],[enable OpenMP])], with_omp=$withval, with_omp=no)
|
||||
#if test "x$with_omp" = xyes; then
|
||||
# AC_DEFINE([USE_OPENMP], [1], [Define to use OpenMP threading.])
|
||||
# AC_DEFINE([HAVE_OPENMP], [1], [Define to use OpenMP threading.])
|
||||
# AX_OPENMP([],
|
||||
# [AC_MSG_ERROR([Could not find OpenMP flags; configure with --without-openmp])])
|
||||
# CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}"
|
||||
#fi
|
||||
|
||||
# TREXIO
|
||||
|
||||
AC_ARG_WITH(trexio, [AC_HELP_STRING([--without-trexio],[disable support for TREXIO])],
|
||||
with_trexio=$withval, with_trexio=yes)
|
||||
|
||||
AS_IF([test "x$with_trexio" != xno], [
|
||||
AC_DEFINE([HAVE_TREXIO], [1], [Define if your have libtrexio])
|
||||
ARGS="${ARGS} trexio"
|
||||
AC_CHECK_LIB([trexio], [trexio_open],
|
||||
[],
|
||||
[AS_IF([test "x$with_trexio" != xcheck],
|
||||
[PKG_CHECK_MODULES([TREXIO], [trexio]) ])
|
||||
])
|
||||
])
|
||||
|
||||
PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
|
||||
PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
|
||||
|
||||
## BLAS
|
||||
#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
|
||||
|
||||
@ -222,8 +240,9 @@ fi
|
||||
#PKG-CONFIG
|
||||
#mkl-dynamic-lp64-seq
|
||||
|
||||
LIBS="${LAPACK_LIBS} ${BLAS_LIBS} ${LIBS}"
|
||||
PKG_LIBS="${PKG_LIBS} ${LIBS}"
|
||||
PKG_LIBS="$PKG_LIBS $LIBS"
|
||||
LIBS="$LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
|
||||
CFLAGS="$CFLAGS $PKG_CFLAGS"
|
||||
AC_SUBST([PKG_LIBS])
|
||||
AC_SUBST([PKG_CFLAGS])
|
||||
AC_SUBST([HAS_CPPCHECK])
|
||||
|
@ -1,153 +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 <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 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 `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
|
1272
org/qmckl_ao.org
1272
org/qmckl_ao.org
File diff suppressed because it is too large
Load Diff
214
org/qmckl_mo.org
214
org/qmckl_mo.org
@ -78,10 +78,10 @@ int main() {
|
||||
|
||||
The following arrays are stored in the context:
|
||||
|
||||
|---------------+--------------------+------------------------------------|
|
||||
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
|
||||
|
||||
|---------------+--------------------+----------------------|
|
||||
| ~mo_num~ | | Number of MOs |
|
||||
| ~coefficient~ | ~[mo_num, ao_num]~ | Orbital coefficients |
|
||||
| ~coefficient~ | ~[mo_num][ao_num]~ | Orbital coefficients |
|
||||
|
||||
Computed data:
|
||||
|
||||
@ -103,7 +103,6 @@ typedef struct qmckl_mo_basis_struct {
|
||||
|
||||
int32_t uninitialized;
|
||||
bool provided;
|
||||
char type;
|
||||
} qmckl_mo_basis_struct;
|
||||
#+end_src
|
||||
|
||||
@ -116,10 +115,96 @@ typedef struct qmckl_mo_basis_struct {
|
||||
|
||||
** Access functions
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
|
||||
char qmckl_get_mo_basis_type (const qmckl_context context);
|
||||
int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context);
|
||||
double* qmckl_get_mo_basis_coefficient (const qmckl_context context);
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_get_mo_basis_mo_num (const qmckl_context context,
|
||||
int64_t* mo_num);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_get_mo_basis_mo_num (const qmckl_context context,
|
||||
int64_t* mo_num)
|
||||
{
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_get_mo_basis_mo_num",
|
||||
NULL);
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1;
|
||||
|
||||
if ( (ctx->mo_basis.uninitialized & mask) != 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_mo_basis_mo_num",
|
||||
NULL);
|
||||
}
|
||||
|
||||
assert (ctx->mo_basis.mo_num > (int64_t) 0);
|
||||
,*mo_num = ctx->mo_basis.mo_num;
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_get_mo_basis_coefficient (const qmckl_context context,
|
||||
double* const coefficient,
|
||||
const int64_t size_max);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_get_mo_basis_coefficient (const qmckl_context context,
|
||||
double* const coefficient,
|
||||
const int64_t size_max)
|
||||
{
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_get_mo_basis_coefficient",
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
|
||||
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_mo_basis_coefficient",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (coefficient == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_mo_basis_coefficient",
|
||||
"NULL pointer");
|
||||
}
|
||||
|
||||
if (size_max < ctx->ao_basis.ao_num * ctx->mo_basis.mo_num) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
"qmckl_get_mo_basis_coefficient",
|
||||
"Array too small. Expected mo_num * ao_num");
|
||||
}
|
||||
|
||||
assert (ctx->mo_basis.coefficient != NULL);
|
||||
memcpy(coefficient, ctx->mo_basis.coefficient,
|
||||
ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(int64_t));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -129,52 +214,7 @@ double* qmckl_get_mo_basis_coefficient (const qmckl_context context);
|
||||
bool qmckl_mo_basis_provided (const qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+NAME:post
|
||||
#+begin_src c :exports none
|
||||
if ( (ctx->mo_basis.uninitialized & mask) != 0) {
|
||||
return NULL;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
char qmckl_get_mo_basis_type (const qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1;
|
||||
|
||||
if ( (ctx->mo_basis.uninitialized & mask) != 0) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
assert (ctx->mo_basis.type != (char) 0);
|
||||
return ctx->mo_basis.type;
|
||||
}
|
||||
|
||||
int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
|
||||
if ( (ctx->mo_basis.uninitialized & mask) != 0) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
assert (ctx->mo_basis.mo_num > (int64_t) 0);
|
||||
return ctx->mo_basis.mo_num;
|
||||
}
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :exports none
|
||||
bool qmckl_mo_basis_provided(const qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
@ -196,12 +236,11 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
|
||||
called.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
qmckl_exit_code qmckl_set_mo_basis_type (qmckl_context context, const char t);
|
||||
qmckl_exit_code qmckl_set_mo_basis_mo_num (qmckl_context context, const int64_t mo_num);
|
||||
qmckl_exit_code qmckl_set_mo_basis_coefficient (qmckl_context context, const double * coefficient);
|
||||
#+end_src
|
||||
|
||||
#+NAME:pre2
|
||||
#+NAME:pre
|
||||
#+begin_src c :exports none
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
@ -210,7 +249,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
#+NAME:post
|
||||
#+begin_src c :exports none
|
||||
ctx->mo_basis.uninitialized &= ~mask;
|
||||
ctx->mo_basis.provided = (ctx->mo_basis.uninitialized == 0);
|
||||
@ -223,24 +262,8 @@ return QMCKL_SUCCESS;
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_set_mo_basis_type(qmckl_context context, const char t) {
|
||||
<<pre2>>
|
||||
|
||||
if (t != 'G' && t != 'S') {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_mo_basis_type",
|
||||
NULL);
|
||||
}
|
||||
|
||||
int32_t mask = 1;
|
||||
ctx->mo_basis.type = t;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) {
|
||||
<<pre2>>
|
||||
<<pre>>
|
||||
|
||||
if (mo_num <= 0) {
|
||||
return qmckl_failwith( context,
|
||||
@ -249,16 +272,16 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
|
||||
"mo_num <= 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
int32_t mask = 1 ;
|
||||
ctx->mo_basis.mo_num = mo_num;
|
||||
|
||||
<<post2>>
|
||||
<<post>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
|
||||
<<pre2>>
|
||||
<<pre>>
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
int32_t mask = 1 << 1;
|
||||
|
||||
if (ctx->mo_basis.coefficient != NULL) {
|
||||
qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
|
||||
@ -283,7 +306,7 @@ qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const dou
|
||||
|
||||
ctx->mo_basis.coefficient = new_array;
|
||||
|
||||
<<post2>>
|
||||
<<post>>
|
||||
}
|
||||
|
||||
#+end_src
|
||||
@ -398,20 +421,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
}
|
||||
|
||||
qmckl_exit_code rc;
|
||||
if (ctx->mo_basis.type == 'G') {
|
||||
rc = qmckl_compute_mo_basis_gaussian_vgl(context,
|
||||
rc = qmckl_compute_mo_basis_vgl(context,
|
||||
ctx->ao_basis.ao_num,
|
||||
ctx->mo_basis.mo_num,
|
||||
ctx->electron.num,
|
||||
ctx->mo_basis.coefficient,
|
||||
ctx->ao_basis.ao_vgl,
|
||||
ctx->mo_basis.mo_vgl);
|
||||
} else {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
"compute_mo_basis_vgl",
|
||||
"Not yet implemented");
|
||||
}
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
@ -425,7 +441,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
|
||||
*** Compute
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_mo_basis_gaussian_vgl
|
||||
:Name: qmckl_compute_mo_basis_vgl
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
@ -441,7 +457,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
|
||||
integer function qmckl_compute_mo_basis_vgl_f(context, &
|
||||
ao_num, mo_num, elec_num, &
|
||||
coef_normalized, ao_vgl, mo_vgl) &
|
||||
result(info)
|
||||
@ -501,13 +517,14 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
|
||||
deallocate(ao_vgl_big)
|
||||
|
||||
end function qmckl_compute_mo_basis_gaussian_vgl_f
|
||||
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
|
||||
#+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_mo_basis_gaussian_vgl (
|
||||
qmckl_exit_code qmckl_compute_mo_basis_vgl (
|
||||
const qmckl_context context,
|
||||
const int64_t ao_num,
|
||||
const int64_t mo_num,
|
||||
@ -518,11 +535,11 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
|
||||
#+end_src
|
||||
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_gaussian_vgl"))
|
||||
#+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_mo_basis_gaussian_vgl &
|
||||
integer(c_int32_t) function qmckl_compute_mo_basis_vgl &
|
||||
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
|
||||
bind(C) result(info)
|
||||
|
||||
@ -538,15 +555,13 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
|
||||
real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5)
|
||||
real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_mo_basis_gaussian_vgl_f
|
||||
info = qmckl_compute_mo_basis_gaussian_vgl_f &
|
||||
integer(c_int32_t), external :: qmckl_compute_mo_basis_vgl_f
|
||||
info = qmckl_compute_mo_basis_vgl_f &
|
||||
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)
|
||||
|
||||
end function qmckl_compute_mo_basis_gaussian_vgl
|
||||
end function qmckl_compute_mo_basis_vgl
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
*** Test
|
||||
|
||||
#+begin_src python :results output :exports none
|
||||
@ -724,9 +739,6 @@ rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
/* Set up MO data */
|
||||
rc = qmckl_set_mo_basis_type(context, typ);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
const int64_t mo_num = chbrclf_mo_num;
|
||||
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
@ -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.
|
||||
|
1101
org/qmckl_trexio.org
Normal file
1101
org/qmckl_trexio.org
Normal file
File diff suppressed because it is too large
Load Diff
@ -15,3 +15,4 @@ qmckl_nucleus.org
|
||||
qmckl_sherman_morrison_woodbury.org
|
||||
qmckl_tests.org
|
||||
qmckl_utils.org
|
||||
qmckl_trexio.org
|
||||
|
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 @@
|
||||
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
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 @@
|
||||
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
|
||||
-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
|
||||
1.7553866368799799e-10
|
||||
-2.1973031423966000e-01
|
||||
-1.4456662924903499e-01
|
||||
-2.6303964545136302e-10
|
||||
-1.8414402314252599e-11
|
||||
4.6419474571672102e-17
|
||||
-1.3763627299460700e-02
|
||||
-1.8414350219599801e-11
|
||||
-9.0554697097869601e-03
|
||||
3.6828752533852403e-11
|
||||
3.5405233911983103e-11
|
||||
1.5935657539442099e-10
|
||||
-1.5126520035363701e-10
|
||||
1.9340252842944800e-01
|
||||
-2.9395717785857800e-01
|
||||
-3.7911107547901000e-11
|
||||
1.4456662924521399e-01
|
||||
-2.1973031423714701e-01
|
||||
5.9907713049249294e-11
|
||||
-3.8167421437344899e-12
|
||||
-6.2092957790451899e-16
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
3.5133925688138901e-01
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||||
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||||
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||||
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|
||||
1.7534881088607200e-13
|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
3.4344718966134603e-14
|
||||
1.6396621506589801e-16
|
||||
6.7665150748538905e-01
|
||||
3.4150203690015403e-14
|
||||
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|
||||
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|
||||
6.2199387510491202e-12
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
1.1631562866855001e+00
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-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
|
0
share/qmckl/test_data/chbrclf/.lock
Normal file
0
share/qmckl/test_data/chbrclf/.lock
Normal file
536
share/qmckl/test_data/chbrclf/ao.txt
Normal file
536
share/qmckl/test_data/chbrclf/ao.txt
Normal file
@ -0,0 +1,536 @@
|
||||
rank_ao_shell 1
|
||||
dims_ao_shell 0 263
|
||||
rank_ao_normalization 1
|
||||
dims_ao_normalization 0 263
|
||||
ao_cartesian_isSet 1
|
||||
ao_cartesian 1
|
||||
ao_num_isSet 1
|
||||
ao_num 263
|
||||
ao_shell
|
||||
0
|
||||
1
|
||||
2
|
||||
3
|
||||
4
|
||||
5
|
||||
5
|
||||
5
|
||||
6
|
||||
6
|
||||
6
|
||||
7
|
||||
7
|
||||
7
|
||||
8
|
||||
8
|
||||
8
|
||||
9
|
||||
9
|
||||
9
|
||||
9
|
||||
9
|
||||
9
|
||||
10
|
||||
10
|
||||
10
|
||||
10
|
||||
10
|
||||
10
|
||||
11
|
||||
11
|
||||
11
|
||||
11
|
||||
11
|
||||
11
|
||||
12
|
||||
12
|
||||
12
|
||||
12
|
||||
12
|
||||
12
|
||||
12
|
||||
12
|
||||
12
|
||||
12
|
||||
13
|
||||
13
|
||||
13
|
||||
13
|
||||
13
|
||||
13
|
||||
13
|
||||
13
|
||||
13
|
||||
13
|
||||
14
|
||||
15
|
||||
16
|
||||
17
|
||||
18
|
||||
18
|
||||
18
|
||||
19
|
||||
19
|
||||
19
|
||||
20
|
||||
20
|
||||
20
|
||||
21
|
||||
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|
||||
21
|
||||
21
|
||||
21
|
||||
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|
||||
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|
||||
22
|
||||
22
|
||||
22
|
||||
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|
||||
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|
||||
23
|
||||
24
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
28
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
31
|
||||
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|
||||
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|
||||
32
|
||||
32
|
||||
32
|
||||
32
|
||||
33
|
||||
33
|
||||
33
|
||||
33
|
||||
33
|
||||
33
|
||||
34
|
||||
34
|
||||
34
|
||||
34
|
||||
34
|
||||
34
|
||||
35
|
||||
35
|
||||
35
|
||||
35
|
||||
35
|
||||
35
|
||||
35
|
||||
35
|
||||
35
|
||||
35
|
||||
36
|
||||
36
|
||||
36
|
||||
36
|
||||
36
|
||||
36
|
||||
36
|
||||
36
|
||||
36
|
||||
36
|
||||
37
|
||||
38
|
||||
39
|
||||
40
|
||||
41
|
||||
42
|
||||
43
|
||||
43
|
||||
43
|
||||
44
|
||||
44
|
||||
44
|
||||
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|
||||
45
|
||||
45
|
||||
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|
||||
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|
||||
46
|
||||
47
|
||||
47
|
||||
47
|
||||
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|
||||
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|
||||
48
|
||||
48
|
||||
48
|
||||
48
|
||||
49
|
||||
49
|
||||
49
|
||||
49
|
||||
49
|
||||
49
|
||||
50
|
||||
50
|
||||
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|
||||
50
|
||||
50
|
||||
50
|
||||
51
|
||||
51
|
||||
51
|
||||
51
|
||||
51
|
||||
51
|
||||
51
|
||||
51
|
||||
51
|
||||
51
|
||||
52
|
||||
52
|
||||
52
|
||||
52
|
||||
52
|
||||
52
|
||||
52
|
||||
52
|
||||
52
|
||||
52
|
||||
53
|
||||
54
|
||||
55
|
||||
56
|
||||
57
|
||||
58
|
||||
59
|
||||
60
|
||||
60
|
||||
60
|
||||
61
|
||||
61
|
||||
61
|
||||
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|
||||
62
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||||
62
|
||||
63
|
||||
63
|
||||
63
|
||||
64
|
||||
64
|
||||
64
|
||||
65
|
||||
65
|
||||
65
|
||||
66
|
||||
66
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||||
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66
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||||
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|
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67
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67
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67
|
||||
68
|
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68
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||||
68
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||||
68
|
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||||
68
|
||||
69
|
||||
69
|
||||
69
|
||||
69
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||||
69
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||||
69
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||||
70
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||||
70
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||||
70
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||||
70
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70
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||||
70
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70
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||||
70
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||||
70
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||||
70
|
||||
71
|
||||
71
|
||||
71
|
||||
71
|
||||
71
|
||||
71
|
||||
71
|
||||
71
|
||||
71
|
||||
71
|
||||
ao_normalization
|
||||
1.0000000000000000e+00
|
||||
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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||||
1.0000000000000000e+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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||||
1.0000000000000000e+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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||||
1.7320508075688772e+00
|
||||
9.9999999999999978e-01
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||||
1.7320508075688772e+00
|
||||
9.9999999999999978e-01
|
||||
1.0000000000000000e+00
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||||
1.7320508075688772e+00
|
||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
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||||
1.7320508075688772e+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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||||
1.7320508075688776e+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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||||
1.0000000000000000e+00
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||||
2.2360679774997894e+00
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||||
2.2360679774997894e+00
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||||
2.2360679774997898e+00
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||||
3.8729833462074166e+00
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||||
2.2360679774997894e+00
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||||
1.0000000000000000e+00
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||||
2.2360679774997898e+00
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2.2360679774997894e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
2.2360679774997894e+00
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||||
2.2360679774997894e+00
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||||
2.2360679774997894e+00
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||||
3.8729833462074157e+00
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||||
2.2360679774997894e+00
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||||
1.0000000000000000e+00
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||||
2.2360679774997894e+00
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||||
2.2360679774997894e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
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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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.7320508075688772e+00
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||||
1.0000000000000000e+00
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||||
1.7320508075688774e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.7320508075688776e+00
|
||||
1.7320508075688776e+00
|
||||
1.0000000000000000e+00
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||||
1.7320508075688776e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000002e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.7320508075688772e+00
|
||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
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||||
2.2360679774997902e+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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1.0000000000000000e+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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1.0000000000000000e+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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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688770e+00
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1.7320508075688770e+00
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||||
1.0000000000000000e+00
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1.7320508075688770e+00
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||||
1.0000000000000000e+00
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1.0000000000000000e+00
|
||||
1.7320508075688774e+00
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||||
1.7320508075688774e+00
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||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688770e+00
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||||
1.7320508075688770e+00
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||||
1.0000000000000000e+00
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||||
1.7320508075688770e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
2.2360679774997898e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997898e+00
|
||||
9.9999999999999989e-01
|
||||
2.2360679774997902e+00
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2.2360679774997898e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
2.2360679774997894e+00
|
||||
2.2360679774997894e+00
|
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2.2360679774997894e+00
|
||||
3.8729833462074175e+00
|
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2.2360679774997894e+00
|
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1.0000000000000000e+00
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||||
2.2360679774997894e+00
|
||||
2.2360679774997894e+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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||||
1.0000000000000000e+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
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
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||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688772e+00
|
||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688772e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688776e+00
|
||||
1.7320508075688776e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688776e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.7320508075688774e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997898e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997898e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997898e+00
|
||||
1.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997898e+00
|
||||
2.2360679774997902e+00
|
||||
3.8729833462074170e+00
|
||||
2.2360679774997898e+00
|
||||
1.0000000000000002e+00
|
||||
2.2360679774997902e+00
|
||||
2.2360679774997902e+00
|
||||
1.0000000000000000e+00
|
1223
share/qmckl/test_data/chbrclf/basis.txt
Normal file
1223
share/qmckl/test_data/chbrclf/basis.txt
Normal file
File diff suppressed because it is too large
Load Diff
4
share/qmckl/test_data/chbrclf/electron.txt
Normal file
4
share/qmckl/test_data/chbrclf/electron.txt
Normal file
@ -0,0 +1,4 @@
|
||||
electron_up_num_isSet 1
|
||||
electron_up_num 34
|
||||
electron_dn_num_isSet 1
|
||||
electron_dn_num 34
|
11
share/qmckl/test_data/chbrclf/metadata.txt
Normal file
11
share/qmckl/test_data/chbrclf/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
|
||||
0.3.0
|
||||
len_metadata_description 0
|
||||
metadata_description
|
||||
metadata_code
|
||||
metadata_author
|
58926
share/qmckl/test_data/chbrclf/mo.txt
Normal file
58926
share/qmckl/test_data/chbrclf/mo.txt
Normal file
File diff suppressed because it is too large
Load Diff
39
share/qmckl/test_data/chbrclf/nucleus.txt
Normal file
39
share/qmckl/test_data/chbrclf/nucleus.txt
Normal file
@ -0,0 +1,39 @@
|
||||
rank_nucleus_charge 1
|
||||
dims_nucleus_charge 0 5
|
||||
rank_nucleus_coord 2
|
||||
dims_nucleus_coord 0 5
|
||||
dims_nucleus_coord 1 3
|
||||
rank_nucleus_label 1
|
||||
dims_nucleus_label 0 5
|
||||
nucleus_num_isSet 1
|
||||
nucleus_num 5
|
||||
len_nucleus_point_group 0
|
||||
nucleus_point_group
|
||||
nucleus_charge
|
||||
6.0000000000000000e+00
|
||||
1.0000000000000000e+00
|
||||
9.0000000000000000e+00
|
||||
1.7000000000000000e+01
|
||||
3.5000000000000000e+01
|
||||
nucleus_coord
|
||||
1.0962433534584579e+00
|
||||
8.9070540169738155e-01
|
||||
7.7770922802588915e-01
|
||||
1.1684592373426630e+00
|
||||
1.1256607200533930e+00
|
||||
2.8333703148293430e+00
|
||||
1.4870972977121319e+00
|
||||
3.1196524844787969e+00
|
||||
-3.8554381384115000e-01
|
||||
3.4976638499838888e+00
|
||||
-1.3029208100731819e+00
|
||||
-1.2722203194390641e-01
|
||||
-2.3025745920813350e+00
|
||||
-3.5420270605050352e-01
|
||||
-5.3341299343176142e-02
|
||||
nucleus_label
|
||||
C
|
||||
H
|
||||
F
|
||||
Cl
|
||||
Br
|
@ -238,6 +238,13 @@ def main():
|
||||
prefix + "_LDFLAGS = -no-install",
|
||||
"" ]
|
||||
|
||||
tmp = "EXTRA_DIST += "
|
||||
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",
|
||||
"",
|
||||
|
Loading…
Reference in New Issue
Block a user