mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-19 04:22:46 +01:00
Merge branch 'rescaled_deriv_vj' into chameleon_build_vj
This commit is contained in:
vijay gopal chilkuri
commit
a0087ee4f2
40
.gitignore
vendored
40
.gitignore
vendored
@ -1,17 +1,10 @@
|
||||
*.la
|
||||
*.lo
|
||||
.deps/
|
||||
compile
|
||||
depcomp
|
||||
generated.mk
|
||||
stamp-h1
|
||||
libtool
|
||||
ltmain.sh
|
||||
missing
|
||||
m4/libtool.m4
|
||||
m4/ltoptions.m4
|
||||
m4/ltsugar.m4
|
||||
m4/ltversion.m4
|
||||
m4/lt~obsolete.m4
|
||||
.dirstamp
|
||||
.libs
|
||||
Makefile
|
||||
Makefile.in
|
||||
aclocal.m4
|
||||
autom4te.cache/
|
||||
config.guess
|
||||
@ -19,13 +12,20 @@ config.log
|
||||
config.status
|
||||
config.sub
|
||||
configure
|
||||
install-sh
|
||||
qmckl.pc
|
||||
Makefile.in
|
||||
test-driver
|
||||
.libs
|
||||
.dirstamp
|
||||
*.la
|
||||
*.lo
|
||||
generated.mk
|
||||
m4/libtool.m4
|
||||
m4/ltoptions.m4
|
||||
m4/ltsugar.m4
|
||||
m4/ltversion.m4
|
||||
m4/lt~obsolete.m4
|
||||
qmckl-*.tar.gz
|
||||
qmckl.mod
|
||||
qmckl.pc
|
||||
stamp-h1
|
||||
tools/compile
|
||||
tools/depcomp
|
||||
tools/install-sh
|
||||
tools/libtool
|
||||
tools/ltmain.sh
|
||||
tools/missing
|
||||
tools/test-driver
|
||||
|
||||
@ -159,14 +159,16 @@ tests/chbrclf.h: $(qmckl_h)
|
||||
|
||||
|
||||
generated.mk: $(ORG_FILES)
|
||||
python $(srcdir)/tools/build_makefile.py
|
||||
$(PYTHON) $(srcdir)/tools/build_makefile.py
|
||||
|
||||
cppcheck: cppcheck.out
|
||||
|
||||
cppcheck.out: $(qmckl_h)
|
||||
cd src/ && \
|
||||
cppcheck --addon=cert -q --error-exitcode=0 \
|
||||
--enable=all \
|
||||
--enable=all --suppress="unusedStructMember"\
|
||||
--suppress="unusedFunction" \
|
||||
--suppress="missingIncludeSystem" \
|
||||
--language=c --std=c99 -rp --platform=unix64 \
|
||||
-I../include *.c *.h 2>../$@
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
# QMCkl: Quantum Monte Carlo Kernel Library
|
||||
|
||||
|
||||
|
||||
|
||||
The domain of quantum chemistry needs a library in which the main
|
||||
kernels of Quantum Monte Carlo (QMC) methods are implemented. In the
|
||||
@ -9,7 +9,7 @@ simple language and provide a standard API and tests to enable the
|
||||
development of high-performance QMCkl implementations taking
|
||||
advantage of modern hardware.
|
||||
|
||||
See the [source code](https://github.com/TREX-CoE/qmckl/tree/main/src)
|
||||
See the [source code](https://github.com/TREX-CoE/qmckl/blob/master/org/qmckl.org)
|
||||
to read the documentation.
|
||||
|
||||
|
||||
|
||||
21
configure.ac
21
configure.ac
@ -38,13 +38,13 @@ AC_PREREQ([2.69])
|
||||
AC_INIT([qmckl],[0.1.1],
|
||||
[https://github.com/TREX-CoE/qmckl/issues], [],
|
||||
[https://trex-coe.github.io/qmckl/index.html])
|
||||
AC_CONFIG_AUX_DIR(tools)
|
||||
AM_INIT_AUTOMAKE([subdir-objects color-tests parallel-tests silent-rules 1.11])
|
||||
AM_MAINTAINER_MODE()
|
||||
LT_INIT
|
||||
AC_CONFIG_SRCDIR([Makefile.in])
|
||||
AC_CONFIG_HEADERS([include/config.h])
|
||||
AC_CONFIG_MACRO_DIR([m4])
|
||||
#AM_MAINTAINER_MODE
|
||||
|
||||
VERSION_MAJOR=`echo ${PACKAGE_VERSION} | cut -d. -f1`
|
||||
VERSION_MINOR=`echo ${PACKAGE_VERSION} | cut -d. -f2`
|
||||
@ -64,6 +64,9 @@ AC_LANG(C)
|
||||
|
||||
# Checks for programs.
|
||||
AC_PROG_CC
|
||||
# Make sure the c compiler supports C99
|
||||
m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
|
||||
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
|
||||
AC_PROG_CC_C_O
|
||||
AC_PROG_FC
|
||||
AC_PROG_FC_C_O
|
||||
@ -72,13 +75,10 @@ AC_FC_FREEFORM
|
||||
AC_PROG_LIBTOOL
|
||||
AC_PROG_INSTALL
|
||||
AC_PROG_LN_S
|
||||
AC_PROG_CC_C99
|
||||
PKG_PROG_PKG_CONFIG([])
|
||||
PKG_LIBS=""
|
||||
PKG_CFLAGS=""
|
||||
|
||||
AC_SUBST([HAS_CPPCHECK])
|
||||
|
||||
# Checks for libraries.
|
||||
|
||||
AC_FC_LIBRARY_LDFLAGS
|
||||
@ -231,15 +231,8 @@ if test "x${QMCKL_DEVEL}" != "x"; then
|
||||
|
||||
QMCKL_DEVEL=" -- Developer mode"
|
||||
AC_PROG_AWK
|
||||
AC_CHECK_PROGS([PYTHON],[python python3 python2],[no])
|
||||
if test x${PYTHON} == xno ; then
|
||||
AC_MSG_ERROR([
|
||||
--------------------------------------------
|
||||
Error: Python is required to build makefiles
|
||||
--------------------------------------------
|
||||
])
|
||||
fi
|
||||
python ${srcdir}/tools/build_makefile.py
|
||||
AM_PATH_PYTHON
|
||||
${PYTHON} ${srcdir}/tools/build_makefile.py
|
||||
|
||||
AC_CHECK_PROGS([EMACS],[emacs26 emacs],[no])
|
||||
if test x${EMACS} == xno ; then
|
||||
@ -264,6 +257,8 @@ LIBS="${LAPACK_LIBS} ${BLAS_LIBS} ${LIBS}"
|
||||
PKG_LIBS="${PKG_LIBS} ${LIBS}"
|
||||
AC_SUBST([PKG_LIBS])
|
||||
AC_SUBST([PKG_CFLAGS])
|
||||
AC_SUBST([HAS_CPPCHECK])
|
||||
|
||||
|
||||
AC_CONFIG_FILES([Makefile
|
||||
pkgconfig/qmckl.pc
|
||||
|
||||
1
org/.gitignore
vendored
1
org/.gitignore
vendored
@ -1,2 +1,3 @@
|
||||
ltximg/
|
||||
*.tangled
|
||||
*.exported
|
||||
|
||||
1642
org/qmckl_ao.org
1642
org/qmckl_ao.org
File diff suppressed because it is too large
Load Diff
@ -31,6 +31,9 @@ int main() {
|
||||
#include "qmckl_nucleus_private_type.h"
|
||||
#include "qmckl_electron_private_type.h"
|
||||
#include "qmckl_ao_private_type.h"
|
||||
#include "qmckl_nucleus_private_func.h"
|
||||
#include "qmckl_electron_private_func.h"
|
||||
#include "qmckl_ao_private_func.h"
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval c)
|
||||
@ -213,17 +216,26 @@ qmckl_context qmckl_context_create() {
|
||||
}
|
||||
|
||||
/* Initialize data */
|
||||
{
|
||||
ctx->tag = VALID_TAG;
|
||||
|
||||
const qmckl_context context = (const qmckl_context) ctx;
|
||||
assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT );
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
ctx->numprec.precision = QMCKL_DEFAULT_PRECISION;
|
||||
ctx->numprec.range = QMCKL_DEFAULT_RANGE;
|
||||
|
||||
ctx->ao_basis.uninitialized = (1 << 10) - 1;
|
||||
ctx->nucleus.uninitialized = (1 << 4) - 1;
|
||||
ctx->electron.uninitialized = (1 << 3) - 1;
|
||||
rc = qmckl_init_electron(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_init_nucleus(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_init_ao_basis(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
}
|
||||
|
||||
/* Allocate qmckl_memory_struct */
|
||||
{
|
||||
|
||||
@ -115,15 +115,40 @@ typedef struct qmckl_electron_struct {
|
||||
int32_t uninitialized;
|
||||
bool provided;
|
||||
} qmckl_electron_struct;
|
||||
|
||||
#+end_src
|
||||
|
||||
The ~uninitialized~ integer contains one bit set to one for each
|
||||
initialization function which has not bee called. It becomes equal
|
||||
initialization function which has not been called. It becomes equal
|
||||
to zero after all initialization functions have been called. The
|
||||
struct is then initialized and ~provided == true~.
|
||||
Some values are initialized by default, and are not concerned by
|
||||
this mechanism.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func)
|
||||
qmckl_exit_code qmckl_init_electron(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c)
|
||||
qmckl_exit_code qmckl_init_electron(qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->electron.uninitialized = (1 << 2) - 1;
|
||||
|
||||
/* Default values */
|
||||
ctx->electron.rescale_factor_kappa_ee = 1.0;
|
||||
ctx->electron.rescale_factor_kappa_en = 1.0;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
When all the data relative to electrons have been set, the
|
||||
following function returns ~true~.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
bool qmckl_electron_provided (const qmckl_context context);
|
||||
@ -295,13 +320,13 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_nu
|
||||
*** Scaling factors Kappa
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
qmckl_exit_code qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_kappa_ee);
|
||||
qmckl_exit_code qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_kappa_en);
|
||||
qmckl_exit_code qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee);
|
||||
qmckl_exit_code qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_kappa_ee) {
|
||||
qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
@ -310,27 +335,22 @@ qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_ka
|
||||
if (rescale_factor_kappa_ee == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_kappa_ee",
|
||||
"qmckl_get_electron_rescale_factor_ee",
|
||||
"rescale_factor_kappa_ee is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
assert (ctx->electron.rescale_factor_kappa_ee > 0.0);
|
||||
|
||||
if ( (ctx->electron.uninitialized & mask) != 0) {
|
||||
return QMCKL_NOT_PROVIDED;
|
||||
}
|
||||
|
||||
// TODO: assert (ctx->electron.rescale_factor_kappa_ee > (double) 0);
|
||||
,*rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee;
|
||||
*rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee;
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
|
||||
qmckl_exit_code
|
||||
qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_kappa_en) {
|
||||
qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en) {
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
@ -338,21 +358,15 @@ qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_ka
|
||||
if (rescale_factor_kappa_en == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_kappa_en",
|
||||
"qmckl_get_electron_rescale_factor_en",
|
||||
"rescale_factor_kappa_en is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
if ( (ctx->electron.uninitialized & mask) != 0) {
|
||||
return QMCKL_NOT_PROVIDED;
|
||||
}
|
||||
|
||||
// TODO: assert (ctx->electron.rescale_factor_kappa_en > (double) 0);
|
||||
,*rescale_factor_kappa_en = ctx->electron.rescale_factor_kappa_en;
|
||||
assert (ctx->electron.rescale_factor_kappa_en > 0.0);
|
||||
*rescale_factor_kappa_en = ctx->electron.rescale_factor_kappa_en;
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
@ -444,9 +458,11 @@ qmckl_get_electron_coord (const qmckl_context context, const char transp, double
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
|
||||
qmckl_exit_code qmckl_set_kappa (qmckl_context context, const double rescale_factor_kappa_ee, const double rescale_factor_kappa_en);
|
||||
qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num);
|
||||
qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord);
|
||||
|
||||
qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee);
|
||||
qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en);
|
||||
#+end_src
|
||||
|
||||
#+NAME:pre2
|
||||
@ -559,32 +575,37 @@ qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_kappa(qmckl_context context,
|
||||
const double rescale_factor_kappa_ee,
|
||||
qmckl_set_electron_rescale_factor_ee(qmckl_context context,
|
||||
const double rescale_factor_kappa_ee) {
|
||||
<<pre2>>
|
||||
|
||||
if (rescale_factor_kappa_ee <= 0.0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_electron_rescale_factor_ee",
|
||||
"rescale_factor_kappa_ee <= 0.0");
|
||||
}
|
||||
|
||||
ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
|
||||
qmckl_exit_code
|
||||
qmckl_set_electron_rescale_factor_en(qmckl_context context,
|
||||
const double rescale_factor_kappa_en) {
|
||||
<<pre2>>
|
||||
|
||||
// TODO: Check for 0 values
|
||||
//if (rescale_factor_kappa_ee != 0) {
|
||||
// return qmckl_failwith( context,
|
||||
// QMCKL_INVALID_ARG_2,
|
||||
// "qmckl_set_kappa",
|
||||
// "rescale_factor_kappa_ee == 0");
|
||||
//}
|
||||
if (rescale_factor_kappa_en <= 0.0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_electron_rescale_factor_en",
|
||||
"rescale_factor_kappa_en <= 0.0");
|
||||
}
|
||||
|
||||
//if (rescale_factor_kappa_en <= 0) {
|
||||
// return qmckl_failwith( context,
|
||||
// QMCKL_INVALID_ARG_3,
|
||||
// "qmckl_set_kappa",
|
||||
// "rescale_factor_kappa_en == 0");
|
||||
//}
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee;
|
||||
ctx->electron.rescale_factor_kappa_en = rescale_factor_kappa_en;
|
||||
|
||||
<<post2>>
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
@ -688,14 +709,14 @@ int64_t walk_num = chbrclf_walk_num;
|
||||
int64_t elec_num = chbrclf_elec_num;
|
||||
int64_t elec_up_num = chbrclf_elec_up_num;
|
||||
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
||||
double rescale_factor_kappa_ee = 1.0; // TODO Get rescale_factor_kappa_ee from chbrclf
|
||||
double rescale_factor_kappa_en = 1.0; // TODO Get rescale_factor_kappa_en from chbrclf
|
||||
double rescale_factor_kappa_ee = 1.0;
|
||||
double rescale_factor_kappa_en = 1.0;
|
||||
double nucl_rescale_factor_kappa = 1.0;
|
||||
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
||||
|
||||
int64_t nucl_num = chbrclf_nucl_num;
|
||||
double* charge = chbrclf_charge;
|
||||
double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||
double nucl_rescale_factor_kappa = 1.0; // TODO Change get rescale_factor_kappa from chbrclf example
|
||||
|
||||
/* --- */
|
||||
|
||||
@ -730,23 +751,27 @@ rc = qmckl_get_electron_num (context, &n);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(n == elec_num);
|
||||
|
||||
double k_ee;
|
||||
double k_en;
|
||||
rc = qmckl_get_kappa_ee (context, &k_ee);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_get_kappa_en (context, &k_en);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_kappa (context, rescale_factor_kappa_ee, rescale_factor_kappa_en);
|
||||
double k_ee = 0.;
|
||||
double k_en = 0.;
|
||||
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_electron_provided(context));
|
||||
assert(k_ee == 1.0);
|
||||
|
||||
rc = qmckl_get_kappa_ee (context, &k_ee);
|
||||
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k_en == 1.0);
|
||||
|
||||
rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k_ee == rescale_factor_kappa_ee);
|
||||
|
||||
rc = qmckl_get_kappa_en (context, &k_en);
|
||||
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k_en == rescale_factor_kappa_en);
|
||||
|
||||
@ -1538,7 +1563,10 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!(ctx->nucleus.provided)) {
|
||||
return QMCKL_NOT_PROVIDED;
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_provide_en_distance",
|
||||
NULL);
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
@ -1719,9 +1747,6 @@ assert(qmckl_electron_provided(context));
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -2009,9 +2034,6 @@ assert(qmckl_electron_provided(context));
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -2023,6 +2045,7 @@ assert(qmckl_nucleus_provided(context));
|
||||
double en_distance_rescaled[walk_num][nucl_num][elec_num];
|
||||
|
||||
rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled[0][0][0]));
|
||||
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// (e,n,w) in Fortran notation
|
||||
@ -2276,7 +2299,7 @@ assert(qmckl_electron_provided(context));
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
||||
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
@ -2290,27 +2313,28 @@ assert(qmckl_nucleus_provided(context));
|
||||
double en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num];
|
||||
|
||||
rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_rescaled_deriv_e[0][0][0][0]));
|
||||
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// TODO: check exact values
|
||||
//// (e,n,w) in Fortran notation
|
||||
//// (1,1,1)
|
||||
//assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);
|
||||
//assert(fabs(en_distance_rescaled[0][0][0] - 7.546738741619978) < 1.e-12);
|
||||
//
|
||||
//// (1,2,1)
|
||||
//assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);
|
||||
//assert(fabs(en_distance_rescaled[0][1][0] - 8.77102435246984) < 1.e-12);
|
||||
//
|
||||
//// (2,1,1)
|
||||
//assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);
|
||||
//assert(fabs(en_distance_rescaled[0][0][1] - 3.698922010513608) < 1.e-12);
|
||||
//
|
||||
//// (1,1,2)
|
||||
//assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);
|
||||
//assert(fabs(en_distance_rescaled[1][0][0] - 5.824059436060509) < 1.e-12);
|
||||
//
|
||||
//// (1,2,2)
|
||||
//assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);
|
||||
//assert(fabs(en_distance_rescaled[1][1][0] - 7.080482110317645) < 1.e-12);
|
||||
//
|
||||
//// (2,1,2)
|
||||
//assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);
|
||||
//assert(fabs(en_distance_rescaled[1][0][1] - 3.1804527583077356) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
@ -104,7 +104,8 @@ typedef int32_t qmckl_exit_code;
|
||||
| ~QMCKL_ALLOCATION_FAILED~ | 104 | 'Allocation failed' |
|
||||
| ~QMCKL_DEALLOCATION_FAILED~ | 105 | 'De-allocation failed' |
|
||||
| ~QMCKL_NOT_PROVIDED~ | 106 | 'Not provided' |
|
||||
| ~QMCKL_INVALID_EXIT_CODE~ | 107 | 'Invalid exit code' |
|
||||
| ~QMCKL_OUT_OF_BOUNDS~ | 107 | 'Index out of bounds' |
|
||||
| ~QMCKL_INVALID_EXIT_CODE~ | 108 | 'Invalid exit code' |
|
||||
|
||||
# We need to force Emacs not to indent the Python code:
|
||||
# -*- org-src-preserve-indentation: t
|
||||
@ -162,7 +163,8 @@ return '\n'.join(result)
|
||||
#define QMCKL_ALLOCATION_FAILED ((qmckl_exit_code) 104)
|
||||
#define QMCKL_DEALLOCATION_FAILED ((qmckl_exit_code) 105)
|
||||
#define QMCKL_NOT_PROVIDED ((qmckl_exit_code) 106)
|
||||
#define QMCKL_INVALID_EXIT_CODE ((qmckl_exit_code) 107)
|
||||
#define QMCKL_OUT_OF_BOUNDS ((qmckl_exit_code) 107)
|
||||
#define QMCKL_INVALID_EXIT_CODE ((qmckl_exit_code) 108)
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval fh_type) :exports none
|
||||
@ -193,7 +195,8 @@ return '\n'.join(result)
|
||||
integer(qmckl_exit_code), parameter :: QMCKL_ALLOCATION_FAILED = 104
|
||||
integer(qmckl_exit_code), parameter :: QMCKL_DEALLOCATION_FAILED = 105
|
||||
integer(qmckl_exit_code), parameter :: QMCKL_NOT_PROVIDED = 106
|
||||
integer(qmckl_exit_code), parameter :: QMCKL_INVALID_EXIT_CODE = 107
|
||||
integer(qmckl_exit_code), parameter :: QMCKL_OUT_OF_BOUNDS = 107
|
||||
integer(qmckl_exit_code), parameter :: QMCKL_INVALID_EXIT_CODE = 108
|
||||
#+end_src
|
||||
:end:
|
||||
|
||||
|
||||
@ -92,20 +92,49 @@ typedef struct qmckl_nucleus_struct {
|
||||
int32_t uninitialized;
|
||||
bool provided;
|
||||
} qmckl_nucleus_struct;
|
||||
|
||||
#+end_src
|
||||
|
||||
The ~uninitialized~ integer contains one bit set to one for each
|
||||
initialization function which has not been called. It becomes equal
|
||||
to zero after all initialization functions have been called. The
|
||||
struct is then initialized and ~provided == true~.
|
||||
Some values are initialized by default, and are not concerned by
|
||||
this mechanism.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_func)
|
||||
qmckl_exit_code qmckl_init_nucleus(qmckl_context context);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c)
|
||||
qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->nucleus.uninitialized = (1 << 3) - 1;
|
||||
|
||||
/* Default values */
|
||||
ctx->nucleus.rescale_factor_kappa = 1.0;
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
** Access functions
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num);
|
||||
qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge);
|
||||
qmckl_exit_code qmckl_get_nucleus_kappa (const qmckl_context context, double* const rescale_factor_kappa);
|
||||
qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord);
|
||||
|
||||
qmckl_exit_code qmckl_get_nucleus_rescale_factor (const qmckl_context context, double* const rescale_factor_kappa);
|
||||
#+end_src
|
||||
|
||||
#+NAME:post
|
||||
@ -136,7 +165,7 @@ qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num) {
|
||||
int32_t mask = 1 << 0;
|
||||
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
*num = (int64_t) 0;
|
||||
,*num = (int64_t) 0;
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_nucleus_num",
|
||||
@ -187,23 +216,25 @@ qmckl_get_nucleus_charge (const qmckl_context context, double* const charge) {
|
||||
|
||||
|
||||
qmckl_exit_code
|
||||
qmckl_get_nucleus_kappa (const qmckl_context context, double* const rescale_factor_kappa) {
|
||||
qmckl_get_nucleus_rescale_factor (const qmckl_context context,
|
||||
double* const rescale_factor_kappa)
|
||||
{
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
if (rescale_factor_kappa == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_nucleus_rescale_factor",
|
||||
"rescale_factor_kappa is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_nucleus_kappa",
|
||||
"nucleus data is not provided");
|
||||
}
|
||||
assert (ctx->nucleus.rescale_factor_kappa > 0.0);
|
||||
|
||||
(*rescale_factor_kappa) = ctx->nucleus.rescale_factor_kappa;
|
||||
|
||||
@ -235,7 +266,7 @@ qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double*
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 3;
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
if ( (ctx->nucleus.uninitialized & mask) != 0) {
|
||||
return qmckl_failwith( context,
|
||||
@ -295,8 +326,9 @@ bool qmckl_nucleus_provided(const qmckl_context context) {
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
qmckl_exit_code qmckl_set_nucleus_num (qmckl_context context, const int64_t num);
|
||||
qmckl_exit_code qmckl_set_nucleus_charge (qmckl_context context, const double* charge);
|
||||
qmckl_exit_code qmckl_set_nucleus_kappa (qmckl_context context, const double rescale_factor_kappa);
|
||||
qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char transp, const double* coord);
|
||||
|
||||
qmckl_exit_code qmckl_set_nucleus_rescale_factor (qmckl_context context, const double rescale_factor_kappa);
|
||||
#+end_src
|
||||
|
||||
#+NAME:pre2
|
||||
@ -331,7 +363,7 @@ qmckl_set_nucleus_num(qmckl_context context, const int64_t num) {
|
||||
"num <= 0");
|
||||
}
|
||||
|
||||
int32_t mask = 1;
|
||||
int32_t mask = 1 << 0;
|
||||
|
||||
ctx->nucleus.num = num;
|
||||
|
||||
@ -388,25 +420,19 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code
|
||||
qmckl_set_nucleus_kappa(qmckl_context context, const double rescale_factor_kappa) {
|
||||
qmckl_set_nucleus_rescale_factor(qmckl_context context, const double rescale_factor_kappa) {
|
||||
<<pre2>>
|
||||
|
||||
//TODO: Check for small values of kappa
|
||||
//if (rescale_factor_kappa == 0) {
|
||||
// return qmckl_failwith( context,
|
||||
// QMCKL_INVALID_ARG_2,
|
||||
// "qmckl_set_nucleus_kappa",
|
||||
// "rescale_factor_kappa cannot be 0");
|
||||
//}
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
int64_t num;
|
||||
qmckl_exit_code rc;
|
||||
if (rescale_factor_kappa <= 0.0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_nucleus_rescale_factor",
|
||||
"rescale_factor_kappa cannot be <= 0.");
|
||||
}
|
||||
|
||||
ctx->nucleus.rescale_factor_kappa = rescale_factor_kappa;
|
||||
|
||||
<<post2>>
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
@ -421,7 +447,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double*
|
||||
int64_t nucl_num = (int64_t) 0;
|
||||
qmckl_exit_code rc;
|
||||
|
||||
int32_t mask = 1 << 3;
|
||||
int32_t mask = 1 << 2;
|
||||
|
||||
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
@ -462,7 +488,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double*
|
||||
const int64_t nucl_num = chbrclf_nucl_num;
|
||||
const double* nucl_charge = chbrclf_charge;
|
||||
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||
const double nucl_rescale_factor_kappa = 1.0; // TODO Change get rescale_factor_kappa from chbrclf example
|
||||
const double nucl_rescale_factor_kappa = 2.0;
|
||||
|
||||
/* --- */
|
||||
|
||||
@ -484,15 +510,15 @@ assert(rc == QMCKL_SUCCESS);
|
||||
assert(n == nucl_num);
|
||||
|
||||
double k;
|
||||
rc = qmckl_get_nucleus_kappa (context, &k);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
||||
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
assert(k == 1.0);
|
||||
|
||||
rc = qmckl_get_nucleus_kappa (context, &k);
|
||||
|
||||
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k == nucl_rescale_factor_kappa);
|
||||
|
||||
|
||||
@ -523,6 +523,344 @@ F 1
|
||||
|
||||
#+END_example
|
||||
|
||||
#+begin_src c :tangle ../tests/chbrclf.h
|
||||
#define chbrclf_shell_num 72
|
||||
#define chbrclf_prim_num 297
|
||||
|
||||
int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 27, 53};
|
||||
|
||||
int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19};
|
||||
|
||||
int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] =
|
||||
{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
|
||||
0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1,
|
||||
2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
|
||||
|
||||
int64_t chbrclf_basis_shell_prim_num[chbrclf_shell_num] =
|
||||
{10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10,
|
||||
10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 15, 15, 15, 1, 1, 1, 9, 9, 1, 1, 1,
|
||||
1, 1, 1, 1, 1, 20, 20, 20, 20, 1, 1, 1, 13, 13, 13, 1, 1, 1, 8, 1, 1, 1, 1,
|
||||
1};
|
||||
|
||||
int64_t chbrclf_basis_shell_prim_index[chbrclf_shell_num] =
|
||||
{0, 10, 20, 21, 22, 23, 28, 29, 30, 31, 32, 33, 34, 35, 36, 41, 42, 43, 44,
|
||||
45, 46, 47, 48, 49, 59, 69, 70, 71, 72, 77, 78, 79, 80, 81, 82, 83, 84, 85,
|
||||
100, 115, 130, 131, 132, 133, 142, 151, 152, 153, 154, 155, 156, 157, 158,
|
||||
159, 179, 199, 219, 239, 240, 241, 242, 255, 268, 281, 282, 283, 284, 292,
|
||||
293, 294, 295, 296};
|
||||
|
||||
double chbrclf_basis_shell_factor[chbrclf_shell_num] =
|
||||
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
|
||||
|
||||
double chbrclf_basis_exponent[chbrclf_prim_num] =
|
||||
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
|
||||
7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00,
|
||||
3.3190000000000000e+00, 9.0590000000000004e-01, 3.6430000000000001e-01,
|
||||
1.2850000000000000e-01, 8.2360000000000000e+03, 1.2350000000000000e+03,
|
||||
2.8080000000000001e+02, 7.9269999999999996e+01, 2.5590000000000000e+01,
|
||||
8.9969999999999999e+00, 3.3190000000000000e+00, 9.0590000000000004e-01,
|
||||
3.6430000000000001e-01, 1.2850000000000000e-01, 9.0590000000000004e-01,
|
||||
1.2850000000000000e-01, 4.4019999999999997e-02, 1.8710000000000001e+01,
|
||||
4.1330000000000000e+00, 1.2000000000000000e+00, 3.8269999999999998e-01,
|
||||
1.2089999999999999e-01, 3.8269999999999998e-01, 1.2089999999999999e-01,
|
||||
3.5690000000000000e-02, 1.0970000000000000e+00, 3.1800000000000000e-01,
|
||||
1.0000000000000001e-01, 7.6100000000000001e-01, 2.6800000000000002e-01,
|
||||
3.3869999999999997e+01, 5.0949999999999998e+00, 1.1590000000000000e+00,
|
||||
3.2579999999999998e-01, 1.0270000000000000e-01, 3.2579999999999998e-01,
|
||||
1.0270000000000000e-01, 2.5260000000000001e-02, 1.4070000000000000e+00,
|
||||
3.8800000000000001e-01, 1.0199999999999999e-01, 1.0569999999999999e+00,
|
||||
2.4700000000000000e-01, 1.9500000000000000e+04, 2.9230000000000000e+03,
|
||||
6.6450000000000000e+02, 1.8750000000000000e+02, 6.0619999999999997e+01,
|
||||
2.1420000000000002e+01, 7.9500000000000002e+00, 2.2570000000000001e+00,
|
||||
8.8149999999999995e-01, 3.0409999999999998e-01, 1.9500000000000000e+04,
|
||||
2.9230000000000000e+03, 6.6450000000000000e+02, 1.8750000000000000e+02,
|
||||
6.0619999999999997e+01, 2.1420000000000002e+01, 7.9500000000000002e+00,
|
||||
2.2570000000000001e+00, 8.8149999999999995e-01, 3.0409999999999998e-01,
|
||||
2.2570000000000001e+00, 3.0409999999999998e-01, 9.1579999999999995e-02,
|
||||
4.3880000000000003e+01, 9.9260000000000002e+00, 2.9300000000000002e+00,
|
||||
9.1320000000000001e-01, 2.6719999999999999e-01, 9.1320000000000001e-01,
|
||||
2.6719999999999999e-01, 7.3609999999999995e-02, 3.1070000000000002e+00,
|
||||
8.5499999999999998e-01, 2.9199999999999998e-01, 1.9170000000000000e+00,
|
||||
7.2399999999999998e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
|
||||
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
|
||||
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
|
||||
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
|
||||
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
|
||||
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
|
||||
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
|
||||
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
|
||||
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
|
||||
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
|
||||
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
|
||||
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
|
||||
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
|
||||
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
|
||||
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
|
||||
1.6250000000000001e-01, 9.7680000000000000e-01, 1.6250000000000001e-01,
|
||||
5.9100000000000000e-02, 6.6329999999999995e+02, 1.5680000000000001e+02,
|
||||
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
|
||||
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
|
||||
1.3009999999999999e-01, 6.6329999999999995e+02, 1.5680000000000001e+02,
|
||||
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
|
||||
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
|
||||
1.3009999999999999e-01, 1.0220000000000000e+00, 1.3009999999999999e-01,
|
||||
4.1900000000000000e-02, 1.0460000000000000e+00, 3.4399999999999997e-01,
|
||||
1.3500000000000001e-01, 7.0599999999999996e-01, 3.1200000000000000e-01,
|
||||
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
|
||||
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
|
||||
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
|
||||
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
|
||||
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
|
||||
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
|
||||
3.0114000000000002e-01, 1.2515000000000001e-01, 1.0639000000000000e+07,
|
||||
1.5934000000000000e+06, 3.6261000000000000e+05, 1.0270000000000000e+05,
|
||||
3.3501000000000000e+04, 1.2093000000000000e+04, 4.7158999999999996e+03,
|
||||
1.9555999999999999e+03, 8.5261000000000001e+02, 3.8767000000000002e+02,
|
||||
1.8268000000000001e+02, 8.8245000000000005e+01, 3.9262999999999998e+01,
|
||||
1.9234000000000002e+01, 9.4056999999999995e+00, 4.1600999999999999e+00,
|
||||
1.8995000000000000e+00, 6.0472000000000004e-01, 3.0114000000000002e-01,
|
||||
1.2515000000000001e-01, 1.0639000000000000e+07, 1.5934000000000000e+06,
|
||||
3.6261000000000000e+05, 1.0270000000000000e+05, 3.3501000000000000e+04,
|
||||
1.2093000000000000e+04, 4.7158999999999996e+03, 1.9555999999999999e+03,
|
||||
8.5261000000000001e+02, 3.8767000000000002e+02, 1.8268000000000001e+02,
|
||||
8.8245000000000005e+01, 3.9262999999999998e+01, 1.9234000000000002e+01,
|
||||
9.4056999999999995e+00, 4.1600999999999999e+00, 1.8995000000000000e+00,
|
||||
6.0472000000000004e-01, 3.0114000000000002e-01, 1.2515000000000001e-01,
|
||||
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
|
||||
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
|
||||
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
|
||||
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
|
||||
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
|
||||
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
|
||||
3.0114000000000002e-01, 1.2515000000000001e-01, 6.0472000000000004e-01,
|
||||
1.2515000000000001e-01, 4.5593000000000002e-02, 8.6765000000000000e+03,
|
||||
2.0559000000000001e+03, 6.6623000000000002e+02, 2.5309999999999999e+02,
|
||||
1.0612000000000000e+02, 4.7241999999999997e+01, 2.1824999999999999e+01,
|
||||
9.9684000000000008e+00, 4.5171000000000001e+00, 1.9982000000000000e+00,
|
||||
7.0987999999999996e-01, 2.8144999999999998e-01, 1.0204000000000001e-01,
|
||||
8.6765000000000000e+03, 2.0559000000000001e+03, 6.6623000000000002e+02,
|
||||
2.5309999999999999e+02, 1.0612000000000000e+02, 4.7241999999999997e+01,
|
||||
2.1824999999999999e+01, 9.9684000000000008e+00, 4.5171000000000001e+00,
|
||||
1.9982000000000000e+00, 7.0987999999999996e-01, 2.8144999999999998e-01,
|
||||
1.0204000000000001e-01, 8.6765000000000000e+03, 2.0559000000000001e+03,
|
||||
6.6623000000000002e+02, 2.5309999999999999e+02, 1.0612000000000000e+02,
|
||||
4.7241999999999997e+01, 2.1824999999999999e+01, 9.9684000000000008e+00,
|
||||
4.5171000000000001e+00, 1.9982000000000000e+00, 7.0987999999999996e-01,
|
||||
2.8144999999999998e-01, 1.0204000000000001e-01, 7.0987999999999996e-01,
|
||||
1.0204000000000001e-01, 3.5142000000000000e-02, 4.0382999999999998e+02,
|
||||
1.2117000000000000e+02, 4.6344999999999999e+01, 1.9721000000000000e+01,
|
||||
8.8623999999999992e+00, 3.9962000000000000e+00, 1.7636000000000001e+00,
|
||||
7.0618999999999998e-01, 7.0618999999999998e-01, 2.6390000000000002e-01,
|
||||
1.0470000000000000e-01, 5.5149999999999999e-01, 2.5800000000000001e-01};
|
||||
|
||||
double chbrclf_basis_coefficient[chbrclf_prim_num] =
|
||||
{5.3100000000000000e-04, 4.1079999999999997e-03, 2.1087000000000002e-02,
|
||||
8.1852999999999995e-02, 2.3481700000000000e-01, 4.3440099999999998e-01,
|
||||
3.4612900000000002e-01, 3.9378000000000003e-02, -8.9829999999999997e-03,
|
||||
2.3850000000000000e-03, -1.1300000000000000e-04, -8.7799999999999998e-04,
|
||||
-4.5399999999999998e-03, -1.8133000000000000e-02, -5.5759999999999997e-02,
|
||||
-1.2689500000000001e-01, -1.7035200000000000e-01, 1.4038200000000001e-01,
|
||||
5.9868399999999999e-01, 3.9538899999999999e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4031000000000000e-02,
|
||||
8.6865999999999999e-02, 2.9021599999999997e-01, 5.0100800000000001e-01,
|
||||
3.4340599999999999e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
6.0679999999999996e-03, 4.5308000000000001e-02, 2.0282200000000000e-01,
|
||||
5.0390299999999999e-01, 3.8342100000000001e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 5.0699999999999996e-04, 3.9230000000000003e-03,
|
||||
2.0199999999999999e-02, 7.9009999999999997e-02, 2.3043900000000000e-01,
|
||||
4.3287199999999998e-01, 3.4996400000000000e-01, 4.3233000000000001e-02,
|
||||
-7.8919999999999997e-03, 2.3839999999999998e-03, -1.1700000000000000e-04,
|
||||
-9.1200000000000005e-04, -4.7169999999999998e-03, -1.9085999999999999e-02,
|
||||
-5.9655000000000000e-02, -1.4001000000000000e-01, -1.7678199999999999e-01,
|
||||
1.7162500000000000e-01, 6.0504300000000000e-01, 3.6951200000000001e-01,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.6664999999999999e-02, 1.0447200000000000e-01, 3.1725999999999999e-01,
|
||||
4.8734300000000003e-01, 3.3460400000000001e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 4.9296999999999999e-05, 3.8302900000000001e-04,
|
||||
2.0085400000000001e-03, 8.3855800000000001e-03, 2.9470300000000001e-02,
|
||||
8.7832499999999994e-02, 2.1147299999999999e-01, 3.6536400000000002e-01,
|
||||
3.4088400000000002e-01, 1.0213300000000000e-01, 3.1167500000000002e-03,
|
||||
1.0575100000000000e-03, -3.7800000000000003e-04, 1.5613600000000000e-04,
|
||||
-5.1412600000000003e-05, -1.3830400000000001e-05, -1.0727900000000000e-04,
|
||||
-5.6508299999999997e-04, -2.3613499999999999e-03, -8.4588600000000003e-03,
|
||||
-2.5963799999999999e-02, -6.8636199999999994e-02, -1.4187400000000000e-01,
|
||||
-1.9931900000000000e-01, -1.9566199999999999e-02, 4.9974099999999999e-01,
|
||||
5.6373600000000001e-01, 7.9032500000000006e-02, -8.3509099999999996e-03,
|
||||
2.3245599999999998e-03, 4.1854599999999997e-06, 3.2439500000000000e-05,
|
||||
1.7110500000000001e-04, 7.1417599999999996e-04, 2.5670500000000000e-03,
|
||||
7.8855200000000000e-03, 2.1086700000000000e-02, 4.4226399999999999e-02,
|
||||
6.5167000000000003e-02, 6.0301199999999999e-03, -2.0649500000000001e-01,
|
||||
-4.0587099999999998e-01, 7.5955800000000004e-02, 7.2566100000000000e-01,
|
||||
3.9442300000000002e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 2.4044800000000001e-03, 1.9214800000000001e-02,
|
||||
8.8509699999999997e-02, 2.5602000000000003e-01, 4.3692700000000001e-01,
|
||||
3.5033399999999998e-01, 5.8549499999999997e-02, -4.5842299999999999e-03,
|
||||
2.2696999999999999e-03, -6.5214500000000003e-04, -5.1944499999999998e-03,
|
||||
-2.4693799999999998e-02, -7.2816699999999998e-02, -1.3403000000000001e-01,
|
||||
-9.4774200000000003e-02, 2.6228899999999999e-01, 5.6466700000000003e-01,
|
||||
3.4125000000000000e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
5.9000000000000003e-06, 4.6100000000000002e-05, 2.4220000000000001e-04,
|
||||
1.0226000000000000e-03, 3.7112999999999998e-03, 1.1978500000000000e-02,
|
||||
3.4692700000000000e-02, 8.9123900000000006e-02, 1.9345570000000001e-01,
|
||||
3.2090190000000002e-01, 3.2992329999999997e-01, 1.4941209999999999e-01,
|
||||
1.4993800000000000e-02, -9.1650000000000000e-04, 4.3800000000000002e-04,
|
||||
-2.3980000000000000e-04, 7.3600000000000000e-05, -3.6699999999999998e-05,
|
||||
2.3900000000000002e-05, -5.5999999999999997e-06, -1.9000000000000000e-06,
|
||||
-1.4500000000000000e-05, -7.6100000000000007e-05, -3.2100000000000000e-04,
|
||||
-1.1708999999999999e-03, -3.7967999999999999e-03, -1.1230700000000000e-02,
|
||||
-2.9927700000000002e-02, -7.1270600000000003e-02, -1.4031360000000001e-01,
|
||||
-2.0307629999999999e-01, -9.6098500000000003e-02, 3.5580859999999997e-01,
|
||||
5.9217920000000002e-01, 2.2159770000000001e-01, 1.3764800000000001e-02,
|
||||
8.3949999999999997e-04, -4.5099999999999998e-05, -8.4999999999999999e-06,
|
||||
-1.2400000000000000e-05, 6.9999999999999997e-07, 5.6999999999999996e-06,
|
||||
3.0300000000000001e-05, 1.2750000000000001e-04, 4.6589999999999999e-04,
|
||||
1.5096000000000000e-03, 4.4852000000000000e-03, 1.1983499999999999e-02,
|
||||
2.8957100000000000e-02, 5.8156600000000003e-02, 8.8813299999999998e-02,
|
||||
4.4524399999999999e-02, -2.0603869999999999e-01, -5.1270170000000004e-01,
|
||||
-1.5093490000000001e-01, 6.7892030000000003e-01, 5.8176969999999995e-01,
|
||||
4.6755499999999998e-02, -1.1182500000000000e-02, 2.4402000000000000e-03,
|
||||
-1.9999999999999999e-07, -1.7999999999999999e-06, -9.3000000000000007e-06,
|
||||
-3.9100000000000002e-05, -1.4280000000000000e-04, -4.6279999999999997e-04,
|
||||
-1.3749999999999999e-03, -3.6784000000000001e-03, -8.8981000000000008e-03,
|
||||
-1.7952900000000001e-02, -2.7573199999999999e-02, -1.4095300000000000e-02,
|
||||
6.7256099999999999e-02, 1.7669280000000001e-01, 5.2886099999999998e-02,
|
||||
-3.0759550000000002e-01, -4.7006579999999998e-01, 2.5587610000000000e-01,
|
||||
6.9803409999999999e-01, 2.9672559999999998e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 4.3570000000000002e-04,
|
||||
3.7815000000000001e-03, 2.0478199999999998e-02, 7.9283400000000004e-02,
|
||||
2.1784729999999999e-01, 3.8785849999999999e-01, 3.5943500000000000e-01,
|
||||
1.1219949999999999e-01, 4.3873999999999996e-03, 1.7809000000000000e-03,
|
||||
-4.5760000000000001e-04, 2.1220000000000001e-04, -7.3399999999999995e-05,
|
||||
-1.7479999999999999e-04, -1.5263000000000000e-03, -8.3399000000000008e-03,
|
||||
-3.3220300000000001e-02, -9.5418000000000003e-02, -1.8240260000000000e-01,
|
||||
-1.5583079999999999e-01, 1.8678990000000001e-01, 5.4277330000000001e-01,
|
||||
3.8733089999999998e-01, 4.5306899999999997e-02, -4.3784000000000002e-03,
|
||||
1.8110999999999999e-03, 4.5099999999999998e-05, 3.9639999999999999e-04,
|
||||
2.1554999999999999e-03, 8.6719999999999992e-03, 2.4868000000000001e-02,
|
||||
4.8547199999999999e-02, 3.9615600000000001e-02, -6.0574900000000001e-02,
|
||||
-1.8716990000000000e-01, -1.3777570000000000e-01, 2.9280210000000001e-01,
|
||||
5.7608959999999998e-01, 3.0786170000000002e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4732000000000000e-03,
|
||||
1.2672500000000000e-02, 5.8045100000000002e-02, 1.7051030000000000e-01,
|
||||
3.1859579999999998e-01, 3.8450230000000002e-01, 2.7377370000000001e-01,
|
||||
7.4396699999999996e-02, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00};
|
||||
|
||||
double chbrclf_basis_prim_factor[chbrclf_prim_num] =
|
||||
{6.1616545431994848e+02, 1.4847738511079908e+02, 4.8888635917437597e+01,
|
||||
1.8933972232608955e+01, 8.1089160941724145e+00, 3.7024003863155635e+00,
|
||||
1.7525302846177560e+00, 6.6179013183966806e-01, 3.3419848027174592e-01,
|
||||
1.5296336817449557e-01, 6.1616545431994848e+02, 1.4847738511079908e+02,
|
||||
4.8888635917437597e+01, 1.8933972232608955e+01, 8.1089160941724145e+00,
|
||||
3.7024003863155635e+00, 1.7525302846177560e+00, 6.6179013183966806e-01,
|
||||
3.3419848027174592e-01, 1.5296336817449557e-01, 6.6179013183966806e-01,
|
||||
1.5296336817449557e-01, 6.8493225861981921e-02, 5.5466699238441954e+01,
|
||||
8.3998560685400019e+00, 1.7902622143452276e+00, 4.2905519588435126e-01,
|
||||
1.0161854305479753e-01, 4.2905519588435126e-01, 1.0161854305479753e-01,
|
||||
2.2111758010684022e-02, 1.9354014159719681e+00, 2.2164447815916102e-01,
|
||||
2.9269105913429974e-02, 7.9628755341813429e-01, 7.6077763383300537e-02,
|
||||
1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01,
|
||||
3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
|
||||
1.2929684417481876e-01, 4.5158041868216925e-02, 2.1842769845268308e+00,
|
||||
4.3649547399719840e-01, 8.2165651391863506e-02, 1.8135965626177861e+00,
|
||||
1.4243906834168285e-01, 1.1760777961352585e+03, 2.8332291650568584e+02,
|
||||
9.3278452222064189e+01, 3.6112790320330610e+01, 1.5483603491420400e+01,
|
||||
7.0961811262237955e+00, 3.3743135718917610e+00, 1.3123774561862465e+00,
|
||||
6.4837584903810197e-01, 2.9185854115641796e-01, 1.1760777961352585e+03,
|
||||
2.8332291650568584e+02, 9.3278452222064189e+01, 3.6112790320330610e+01,
|
||||
1.5483603491420400e+01, 7.0961811262237955e+00, 3.3743135718917610e+00,
|
||||
1.3123774561862465e+00, 6.4837584903810197e-01, 2.9185854115641796e-01,
|
||||
1.3123774561862465e+00, 2.9185854115641796e-01, 1.1864804090515012e-01,
|
||||
1.6098053319659394e+02, 2.5113539500925100e+01, 5.4641751683240054e+00,
|
||||
1.2724697488890255e+00, 2.7383291850797253e-01, 1.2724697488890255e+00,
|
||||
2.7383291850797253e-01, 5.4652635549581594e-02, 1.1967588544907814e+01,
|
||||
1.2512674783228661e+00, 1.9091033786232964e-01, 6.3658177914201666e+00,
|
||||
7.1181350527019893e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
|
||||
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
|
||||
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
|
||||
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
|
||||
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
|
||||
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
|
||||
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
|
||||
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
|
||||
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
|
||||
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
|
||||
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
|
||||
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
|
||||
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
|
||||
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
|
||||
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
|
||||
1.8241061862759339e-01, 7.0026807980299932e-01, 1.8241061862759339e-01,
|
||||
8.5428091252337218e-02, 4.7981915824835833e+03, 7.9090197643220097e+02,
|
||||
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
|
||||
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
|
||||
1.1137474138247395e-01, 4.7981915824835833e+03, 7.9090197643220097e+02,
|
||||
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
|
||||
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
|
||||
1.1137474138247395e-01, 1.4647169510384077e+00, 1.1137474138247395e-01,
|
||||
2.7021385701525968e-02, 1.7806964960637739e+00, 2.5432363995130330e-01,
|
||||
4.9487276238674341e-02, 6.7261264398159915e-01, 1.0710316041250582e-01,
|
||||
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
|
||||
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
|
||||
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
|
||||
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
|
||||
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
|
||||
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
|
||||
2.8972530369835303e-01, 1.4996269365355971e-01, 1.3276564169936487e+05,
|
||||
3.1963453883259335e+04, 1.0531492549479324e+04, 4.0887252186430137e+03,
|
||||
1.7648322054568350e+03, 8.2188420053589937e+02, 4.0558653897685440e+02,
|
||||
2.0958978573126603e+02, 1.1245348234327012e+02, 6.2266827352587455e+01,
|
||||
3.5414274108483511e+01, 2.0520014948183928e+01, 1.1178864762092555e+01,
|
||||
6.5457935075374944e+00, 3.8278369835025656e+00, 2.0760505305870112e+00,
|
||||
1.1531599898261422e+00, 4.8873770086696849e-01, 2.8972530369835303e-01,
|
||||
1.4996269365355971e-01, 1.3276564169936487e+05, 3.1963453883259335e+04,
|
||||
1.0531492549479324e+04, 4.0887252186430137e+03, 1.7648322054568350e+03,
|
||||
8.2188420053589937e+02, 4.0558653897685440e+02, 2.0958978573126603e+02,
|
||||
1.1245348234327012e+02, 6.2266827352587455e+01, 3.5414274108483511e+01,
|
||||
2.0520014948183928e+01, 1.1178864762092555e+01, 6.5457935075374944e+00,
|
||||
3.8278369835025656e+00, 2.0760505305870112e+00, 1.1531599898261422e+00,
|
||||
4.8873770086696849e-01, 2.8972530369835303e-01, 1.4996269365355971e-01,
|
||||
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
|
||||
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
|
||||
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
|
||||
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
|
||||
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
|
||||
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
|
||||
2.8972530369835303e-01, 1.4996269365355971e-01, 4.8873770086696849e-01,
|
||||
1.4996269365355971e-01, 7.0320786489653203e-02, 1.1936329579215313e+05,
|
||||
1.9732975244933248e+04, 4.8247000542937221e+03, 1.4389816948051262e+03,
|
||||
4.8549709936386239e+02, 1.7654297142185436e+02, 6.7240804881705529e+01,
|
||||
2.5247705079657806e+01, 9.3867385006594475e+00, 3.3864040992879496e+00,
|
||||
9.2879798315626561e-01, 2.9220769881703862e-01, 8.2205930646140513e-02,
|
||||
1.1936329579215313e+05, 1.9732975244933248e+04, 4.8247000542937221e+03,
|
||||
1.4389816948051262e+03, 4.8549709936386239e+02, 1.7654297142185436e+02,
|
||||
6.7240804881705529e+01, 2.5247705079657806e+01, 9.3867385006594475e+00,
|
||||
3.3864040992879496e+00, 9.2879798315626561e-01, 2.9220769881703862e-01,
|
||||
8.2205930646140513e-02, 1.1936329579215313e+05, 1.9732975244933248e+04,
|
||||
4.8247000542937221e+03, 1.4389816948051262e+03, 4.8549709936386239e+02,
|
||||
1.7654297142185436e+02, 6.7240804881705529e+01, 2.5247705079657806e+01,
|
||||
9.3867385006594475e+00, 3.3864040992879496e+00, 9.2879798315626561e-01,
|
||||
2.9220769881703862e-01, 8.2205930646140513e-02, 9.2879798315626561e-01,
|
||||
8.2205930646140513e-02, 2.1688183591227813e-02, 5.9876577632594533e+04,
|
||||
7.2836806319891484e+03, 1.3549226646722386e+03, 3.0376315094739988e+02,
|
||||
7.4924579607137730e+01, 1.8590543353806009e+01, 4.4423176930919421e+00,
|
||||
8.9541051939952665e-01, 8.9541051939952665e-01, 1.5992942988584680e-01,
|
||||
3.1718756222897104e-02, 3.8586186799894789e-01, 6.9839124768946298e-02};
|
||||
|
||||
#+end_src
|
||||
|
||||
** TODO Molecular orbitals
|
||||
** Electron coordinates
|
||||
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
|
||||
@ -7,7 +7,7 @@ Name: @PACKAGE_NAME@
|
||||
Description: Quantum Monte Carlo kernel library
|
||||
URL: https://github.com/trex-coe/qmckl
|
||||
Version: @PACKAGE_VERSION@
|
||||
Cflags: -I${includedir} @PKG_CFLAGS@
|
||||
Libs: -L${libdir} -lqmckl @PKG_LIBS@
|
||||
Requires: @PKG_BLAS@
|
||||
Cflags: -I${includedir}
|
||||
Libs: -L${libdir} -lqmckl
|
||||
Libs.private: @PKG_LIBS@
|
||||
|
||||
|
||||
@ -19,7 +19,7 @@ function extract_doc()
|
||||
html=${DOCS}/html/$(basename ${org%.org}.html)
|
||||
text=${DOCS}/text/$(basename ${org%.org}.txt)
|
||||
|
||||
./missing emacs --batch \
|
||||
./tools/missing emacs --batch \
|
||||
--load ${HTMLIZE} \
|
||||
--load ${CONFIG_DOC} \
|
||||
${org} \
|
||||
@ -34,8 +34,9 @@ function extract_doc()
|
||||
for i in $@
|
||||
do
|
||||
exported=${i%.org}.exported
|
||||
exported=$(dirname $exported)/.$(basename $exported)
|
||||
NOW=$(date +"%m%d%H%M.%S")
|
||||
extract_doc ${i} &> $exported
|
||||
extract_doc ${i} > $exported
|
||||
|
||||
# Make log file older than the exported files
|
||||
touch -t ${NOW} $exported
|
||||
|
||||
@ -33,8 +33,8 @@ def main():
|
||||
|
||||
for org in glob("org/*.org"):
|
||||
i = org.split('/')[-1].rsplit(".",1)[0]
|
||||
tangled = "org/"+i+".tangled"
|
||||
exported = "org/"+i+".exported"
|
||||
tangled = "org/."+i+".tangled"
|
||||
exported = "org/."+i+".exported"
|
||||
c_test_x = "tests/test_"+i
|
||||
c_test_o = "tests/test_"+i+".$(OBJEXT)"
|
||||
f_test_o = "tests/test_"+i+"_f.$(OBJEXT)"
|
||||
|
||||
@ -2,7 +2,7 @@
|
||||
#
|
||||
# Installs the htmlize Emacs plugin
|
||||
|
||||
./missing git clone "https://github.com/hniksic/emacs-htmlize"
|
||||
./tools/missing git clone "https://github.com/hniksic/emacs-htmlize"
|
||||
mv emacs-htmlize/htmlize.el $1
|
||||
rm -rf emacs-htmlize
|
||||
|
||||
|
||||
@ -20,17 +20,17 @@
|
||||
** Table of function arguments
|
||||
|
||||
#+NAME: test
|
||||
| qmckl_context | context | in | Global state |
|
||||
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
|
||||
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
|
||||
| int64_t | m | in | Number of points in the first set |
|
||||
| int64_t | n | in | Number of points in the second set |
|
||||
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
|
||||
| int64_t | lda | in | Leading dimension of array ~A~ |
|
||||
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
|
||||
| int64_t | ldb | in | Leading dimension of array ~B~ |
|
||||
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
|
||||
| int64_t | ldc | in | Leading dimension of array ~C~ |
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~char~ | ~transa~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
|
||||
| ~char~ | ~transb~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
|
||||
| ~int64_t~ | ~m~ | in | Number of points in the first set |
|
||||
| ~int64_t~ | ~n~ | in | Number of points in the second set |
|
||||
| ~double~ | ~A[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
|
||||
| ~int64_t~ | ~lda~ | in | Leading dimension of array ~A~ |
|
||||
| ~double~ | ~B[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
|
||||
| ~int64_t~ | ~ldb~ | in | Leading dimension of array ~B~ |
|
||||
| ~double~ | ~C[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
|
||||
| ~int64_t~ | ~ldc~ | in | Leading dimension of array ~C~ |
|
||||
|
||||
|
||||
*** Fortran-C type conversions
|
||||
@ -48,11 +48,6 @@ f_of_c_d = { '' : ''
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS: f_of_c
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
None
|
||||
#+end_src
|
||||
|
||||
#+NAME:c_of_f
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
|
||||
ctypeid_d = { '' : ''
|
||||
@ -66,11 +61,6 @@ ctypeid_d = { '' : ''
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS: c_of_f
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
None
|
||||
#+end_src
|
||||
|
||||
*** Parse the table
|
||||
|
||||
#+NAME: parse_table
|
||||
@ -78,7 +68,7 @@ ctypeid_d = { '' : ''
|
||||
def parse_table(table):
|
||||
result = []
|
||||
|
||||
for line in table:
|
||||
for line in [ [x.replace('~','') for x in y] for y in table]:
|
||||
d = { "c_type" : line[0],
|
||||
"inout" : line[2].lower(),
|
||||
"name" : line[1],
|
||||
@ -106,10 +96,11 @@ def parse_table(table):
|
||||
return result
|
||||
#+END_SRC
|
||||
|
||||
|
||||
*** Generates a C header
|
||||
|
||||
#+NAME: generate_c_header
|
||||
#+BEGIN_SRC python :var table=[] :var rettyp=[] :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org"
|
||||
#+BEGIN_SRC python :var table=test :var rettyp=[] :var fname=[] :results drawer :noweb yes :wrap "src c :tangle (eval h_func) :comments org"
|
||||
<<parse_table>>
|
||||
|
||||
results = []
|
||||
@ -139,21 +130,6 @@ return template
|
||||
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS: generate_c_header
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
[] [] (
|
||||
const qmckl_context context,
|
||||
const char transa,
|
||||
const char transb,
|
||||
const int64_t m,
|
||||
const int64_t n,
|
||||
const double* const A,
|
||||
const int64_t lda,
|
||||
const double* const B,
|
||||
const int64_t ldb,
|
||||
double* const C,
|
||||
const int64_t ldc );
|
||||
#+end_src
|
||||
|
||||
*** Generates a C interface to the Fortran function
|
||||
|
||||
@ -165,6 +141,9 @@ return template
|
||||
d = parse_table(table)
|
||||
|
||||
args = ", ".join([ x["name"] for x in d ])
|
||||
if len(args) > 100:
|
||||
args = args.replace(",",""", &
|
||||
""")
|
||||
|
||||
rettyp_c = ctypeid_d[rettyp.lower()]
|
||||
|
||||
@ -208,6 +187,23 @@ results='\n'.join(results)
|
||||
return results
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS: generate_c_interface
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function [] &
|
||||
() &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
|
||||
integer(c_int32_t), external :: []_f
|
||||
info = []_f &
|
||||
()
|
||||
|
||||
end function []
|
||||
#+end_src
|
||||
|
||||
*** Generates a Fortran interface to the C function
|
||||
|
||||
#+NAME: generate_f_interface
|
||||
@ -261,27 +257,5 @@ return results
|
||||
|
||||
#+RESULTS: generate_f_interface
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function [] &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
character , intent(in) , value :: transa
|
||||
character , intent(in) , value :: transb
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
real (c_double ) , intent(in) :: A(lda,3)
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(in) :: B(ldb,3)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
real (c_double ) , intent(out) :: C(ldc,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
|
||||
end function []
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
|
||||
@ -24,7 +24,7 @@ function tangle()
|
||||
elif [[ ${org_file} -ot ${f_file} ]] ; then
|
||||
return
|
||||
fi
|
||||
./missing \
|
||||
./tools/missing \
|
||||
emacs --batch ${org_file} \
|
||||
--load=${PWD}/tools/config_tangle.el \
|
||||
-f org-babel-tangle
|
||||
@ -33,8 +33,9 @@ function tangle()
|
||||
for i in $@
|
||||
do
|
||||
tangled=${i%.org}.tangled
|
||||
tangled=$(dirname $tangled)/.$(basename $tangled)
|
||||
NOW=$(date +"%m%d%H%M.%S")
|
||||
tangle ${i} &> $tangled
|
||||
tangle ${i} > $tangled
|
||||
|
||||
# Make log file older than the tangled files
|
||||
touch -t ${NOW} $tangled
|
||||
|
||||
@ -6,7 +6,7 @@
|
||||
#+INFOJS_OPT: toc:t mouse:underline path:org-info.js
|
||||
#+HTML_HEAD: <link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
|
||||
|
||||
#+STARTUP: align fold nodlcheck hidestars oddeven lognotestate
|
||||
#+STARTUP: align fold nodlcheck hidestars oddeven lognotestate latexpreview
|
||||
#+AUTHOR: TREX CoE
|
||||
#+LANGUAGE: en
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user