mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-16 18:38:28 +02:00
Merge branch 'gpu' into jastrow_hpc
This commit is contained in:
Gianfranco Abrusci
commit
ff6d2e17f2
2
.github/workflows/test-build.yml
vendored
2
.github/workflows/test-build.yml
vendored
@ -2,9 +2,7 @@ name: test-build
|
||||
|
||||
on:
|
||||
push:
|
||||
branches: [ master ]
|
||||
pull_request:
|
||||
branches: [ master ]
|
||||
|
||||
jobs:
|
||||
x86_ubuntu:
|
||||
|
||||
133
configure.ac
133
configure.ac
@ -93,6 +93,7 @@ AC_PROG_F77
|
||||
m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
|
||||
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
|
||||
AC_PROG_CC_C_O
|
||||
AM_PROG_CC_C_O
|
||||
AC_PROG_FC
|
||||
AC_PROG_FC_C_O
|
||||
AC_FC_PP_DEFINE
|
||||
@ -137,10 +138,10 @@ case "$with_chameleon" in
|
||||
[PKG_CFLAGS="$PKG_CFLAGS $LIBCHAMELEON_CFLAGS"
|
||||
PKG_LIBS="$PKG_LIBS $LIBCHAMELEON_LIBS"]
|
||||
,[
|
||||
|
||||
|
||||
## something went wrong.
|
||||
## try to find the package without pkg-config
|
||||
|
||||
|
||||
## check that the library is actually new enough.
|
||||
## by testing for a 1.0.0+ function which we use
|
||||
AC_CHECK_LIB(chameleon,CHAMELEON_finalize,[LIBCHAMELEON_LIBS="-lchameleon"])
|
||||
@ -201,17 +202,20 @@ AS_IF([test "$BLAS_LIBS" == "$LAPACK_LIBS"], [BLAS_LIBS=""])
|
||||
case $FC in
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||||
|
||||
*ifort*)
|
||||
FCFLAGS="$FCFLAGS -nofor-main -mp -target=gpu"
|
||||
FCFLAGS="$FCFLAGS -nofor-main"
|
||||
;;
|
||||
|
||||
*nvfortran*)
|
||||
FCFLAGS="$FCFLAGS -fPIC -Mnomain -mp -target=gpu"
|
||||
FCFLAGS="$FCFLAGS -fPIC -Mnomain"
|
||||
;;
|
||||
|
||||
esac
|
||||
|
||||
case $CC in
|
||||
|
||||
*gcc*)
|
||||
CFLAGS="$CFLAGS -fPIC"
|
||||
;;
|
||||
*nvc*)
|
||||
CFLAGS="$CFLAGS -fPIC"
|
||||
;;
|
||||
@ -224,6 +228,109 @@ AS_IF([test "$HAVE_HPC" = "yes"], [
|
||||
AC_DEFINE([HAVE_HPC], [1], [If defined, activate HPC routines])
|
||||
])
|
||||
|
||||
# Enable Verificarlo tests
|
||||
AC_ARG_ENABLE([vfc_ci],
|
||||
[ --enable-vfc_ci Build the library with vfc_ci support],
|
||||
[case "${enableval}" in
|
||||
yes) vfc_ci=true && FCFLAGS="-D VFC_CI $FCFLAGS" && CFLAGS="-D VFC_CI $CFLAGS";;
|
||||
no) vfc_ci=false ;;
|
||||
*) AC_MSG_ERROR([bad value ${enableval} for --enable_vfc_ci]) ;;
|
||||
esac],[vfc_ci=false])
|
||||
AM_CONDITIONAL([VFC_CI], [test x$vfc_ci = xtrue])
|
||||
|
||||
if test "$FC" = "verificarlo-f"; then
|
||||
AC_MSG_NOTICE(verificarlo-f detected)
|
||||
# Arguments order is important here
|
||||
FCFLAGS="-Mpreprocess $FCFLAGS"
|
||||
fi
|
||||
|
||||
## Enable GPU offloading
|
||||
|
||||
# GPU offloading
|
||||
AC_ARG_ENABLE(gpu, [AS_HELP_STRING([--enable-gpu],[openmp|openacc : Use GPU-offloaded functions])], enable_gpu=$enableval, enable_gpu=no)
|
||||
AS_IF([test "$enable_gpu" = "yes"], [enable_gpu="openmp"])
|
||||
|
||||
# OpenMP offloading
|
||||
HAVE_OPENMP_OFFLOAD="no"
|
||||
AS_IF([test "$enable_gpu" = "openmp"], [
|
||||
AC_DEFINE([HAVE_OPENMP_OFFLOAD], [1], [If defined, activate OpenMP-offloaded routines])
|
||||
HAVE_OPENMP_OFFLOAD="yes"
|
||||
case $CC in
|
||||
|
||||
*gcc*)
|
||||
CFLAGS="$CFLAGS -fopenmp"
|
||||
;;
|
||||
*nvc*)
|
||||
CFLAGS="$CFLAGS -mp=gpu"
|
||||
;;
|
||||
esac
|
||||
|
||||
case $FC in
|
||||
|
||||
*gfortran*)
|
||||
FCFLAGS="$FCFLAGS -fopenmp"
|
||||
;;
|
||||
*nvfortran*)
|
||||
FCFLAGS="$FCFLAGS -mp=gpu"
|
||||
;;
|
||||
esac]
|
||||
)
|
||||
|
||||
# OpenMP offloading
|
||||
HAVE_OPENACC_OFFLOAD="no"
|
||||
AS_IF([test "$enable_gpu" = "openacc"], [
|
||||
AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines])
|
||||
HAVE_OPENACC_OFFLOAD="yes"
|
||||
case $CC in
|
||||
|
||||
*gcc*)
|
||||
CFLAGS="$CFLAGS -fopenacc"
|
||||
;;
|
||||
*nvc*)
|
||||
CFLAGS="$CFLAGS -acc=gpu"
|
||||
;;
|
||||
esac
|
||||
|
||||
case $FC in
|
||||
|
||||
*gfortran*)
|
||||
FCFLAGS="$FCFLAGS -fopenacc"
|
||||
;;
|
||||
*nvfortran*)
|
||||
FCFLAGS="$FCFLAGS -acc=gpu"
|
||||
;;
|
||||
esac
|
||||
|
||||
])
|
||||
|
||||
# cuBLAS offloading
|
||||
AC_ARG_ENABLE(cublas, [AS_HELP_STRING([--enable-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$enableval, HAVE_CUBLAS_OFFLOAD=no)
|
||||
AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [
|
||||
AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines])
|
||||
case $CC in
|
||||
|
||||
*gcc*)
|
||||
CFLAGS="$CFLAGS -fopenacc"
|
||||
;;
|
||||
*nvc*)
|
||||
CFLAGS="$CFLAGS -acc=gpu"
|
||||
;;
|
||||
esac
|
||||
|
||||
case $FC in
|
||||
|
||||
*gfortran*)
|
||||
FCFLAGS="$FCFLAGS -fopenacc"
|
||||
;;
|
||||
*nvfortran*)
|
||||
FCFLAGS="$FCFLAGS -acc=gpu"
|
||||
;;
|
||||
esac
|
||||
])
|
||||
|
||||
|
||||
##
|
||||
|
||||
AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
|
||||
if test "$ok" = "yes"; then
|
||||
if test "$GCC" = "yes"; then
|
||||
@ -319,21 +426,6 @@ if test "x${QMCKL_DEVEL}" != "x"; then
|
||||
|
||||
fi
|
||||
|
||||
# Enable Verificarlo tests
|
||||
AC_ARG_ENABLE([vfc_ci],
|
||||
[ --enable-vfc_ci Build the library with vfc_ci support],
|
||||
[case "${enableval}" in
|
||||
yes) vfc_ci=true && FCFLAGS="-D VFC_CI $FCFLAGS" && CFLAGS="-D VFC_CI $CFLAGS";;
|
||||
no) vfc_ci=false ;;
|
||||
*) AC_MSG_ERROR([bad value ${enableval} for --enable_vfc_ci]) ;;
|
||||
esac],[vfc_ci=false])
|
||||
AM_CONDITIONAL([VFC_CI], [test x$vfc_ci = xtrue])
|
||||
|
||||
if test "$FC" = "verificarlo-f"; then
|
||||
AC_MSG_NOTICE(verificarlo-f detected)
|
||||
# Arguments order is important here
|
||||
FCFLAGS="-Mpreprocess $FCFLAGS"
|
||||
fi
|
||||
|
||||
#PKG-CONFIG
|
||||
#mkl-dynamic-lp64-seq
|
||||
@ -369,6 +461,9 @@ LDFLAGS:........: ${LDFLAGS}
|
||||
LIBS............: ${LIBS}
|
||||
USE CHAMELEON...: ${with_chameleon}
|
||||
HPC version.....: ${HAVE_HPC}
|
||||
OpenMP offload..: ${HAVE_OPENMP_OFFLOAD}
|
||||
OpenACC offload.: ${HAVE_OPENACC_OFFLOAD}
|
||||
cuBLAS offload..: ${HAVE_CUBLAS_OFFLOAD}
|
||||
|
||||
Package features:
|
||||
${ARGS}
|
||||
|
||||
@ -331,7 +331,7 @@ qmckl_exit_code qmckl_init_ao_basis(qmckl_context context) {
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->ao_basis.uninitialized = (1 << 14) - 1;
|
||||
@ -359,7 +359,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
@ -1376,7 +1376,7 @@ qmckl_get_ao_basis_type (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1;
|
||||
@ -1416,7 +1416,7 @@ qmckl_get_ao_basis_shell_num (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
@ -1454,7 +1454,7 @@ qmckl_get_ao_basis_prim_num (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
@ -1495,7 +1495,7 @@ qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 3;
|
||||
@ -1550,7 +1550,7 @@ qmckl_get_ao_basis_nucleus_index (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 4;
|
||||
@ -1606,7 +1606,7 @@ qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 5;
|
||||
@ -1662,7 +1662,7 @@ qmckl_get_ao_basis_shell_prim_num (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 6;
|
||||
@ -1718,7 +1718,7 @@ qmckl_get_ao_basis_shell_prim_index (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 7;
|
||||
@ -1772,7 +1772,7 @@ qmckl_get_ao_basis_shell_factor (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 8;
|
||||
@ -1828,7 +1828,7 @@ qmckl_get_ao_basis_exponent (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 9;
|
||||
@ -1882,7 +1882,7 @@ qmckl_get_ao_basis_coefficient (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 10;
|
||||
@ -1937,7 +1937,7 @@ qmckl_get_ao_basis_prim_factor (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 11;
|
||||
@ -1990,7 +1990,7 @@ qmckl_get_ao_basis_ao_num (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 12;
|
||||
@ -2032,7 +2032,7 @@ qmckl_get_ao_basis_ao_factor (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 13;
|
||||
@ -2079,7 +2079,7 @@ bool qmckl_ao_basis_provided(const qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
return ctx->ao_basis.provided;
|
||||
@ -2518,7 +2518,7 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int64_t nucl_num = 0;
|
||||
@ -2634,9 +2634,10 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
|
||||
}
|
||||
}
|
||||
|
||||
rc = QMCKL_SUCCESS;
|
||||
#ifdef HAVE_HPC
|
||||
rc = qmckl_finalize_basis_hpc(context);
|
||||
#else
|
||||
rc = QMCKL_SUCCESS;
|
||||
#endif
|
||||
|
||||
return rc;
|
||||
@ -2696,7 +2697,7 @@ int compare_basis( const void * l, const void * r )
|
||||
#ifdef HAVE_HPC
|
||||
qmckl_exit_code qmckl_finalize_basis_hpc (qmckl_context context)
|
||||
{
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
|
||||
mem_info.size = ctx->nucleus.num * sizeof(int32_t);
|
||||
@ -2867,7 +2868,7 @@ qmckl_get_ao_basis_primitive_vgl (qmckl_context context,
|
||||
rc = qmckl_provide_ao_basis_primitive_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int64_t sze = ctx->ao_basis.prim_num * 5 * ctx->point.num;
|
||||
@ -2928,7 +2929,7 @@ qmckl_get_ao_basis_shell_vgl (qmckl_context context,
|
||||
rc = qmckl_provide_ao_basis_shell_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int64_t sze = ctx->ao_basis.shell_num * 5 * ctx->point.num;
|
||||
@ -2991,7 +2992,7 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context,
|
||||
rc = qmckl_provide_ao_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int64_t sze = ctx->ao_basis.ao_num * 5 * ctx->point.num;
|
||||
@ -3046,7 +3047,7 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int64_t sze = ctx->ao_basis.ao_num * 5 * ctx->point.num;
|
||||
@ -3487,7 +3488,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->ao_basis.provided) {
|
||||
@ -3888,7 +3889,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->ao_basis.provided) {
|
||||
@ -4802,7 +4803,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
|
||||
double* restrict const VGL,
|
||||
const int64_t ldv )
|
||||
{
|
||||
const qmckl_context_struct* ctx = (qmckl_context_struct* const) context;
|
||||
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL && X != NULL && R != NULL && n != NULL && L != NULL && VGL != NULL);
|
||||
if (lmax < 0) return QMCKL_INVALID_ARG_4;
|
||||
if (ldl < 3) return QMCKL_INVALID_ARG_7;
|
||||
@ -5912,7 +5913,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->ao_basis.provided) {
|
||||
|
||||
@ -84,8 +84,8 @@ are not intended to be passed to external codes.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_type) :exports none
|
||||
typedef struct qmckl_vector {
|
||||
int64_t size;
|
||||
double* restrict data;
|
||||
int64_t size;
|
||||
} qmckl_vector;
|
||||
#+end_src
|
||||
|
||||
@ -160,8 +160,8 @@ qmckl_vector_free( qmckl_context context,
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_private_type) :exports none
|
||||
typedef struct qmckl_matrix {
|
||||
int64_t size[2];
|
||||
double* restrict data;
|
||||
int64_t size[2];
|
||||
} qmckl_matrix;
|
||||
#+end_src
|
||||
|
||||
@ -245,9 +245,9 @@ qmckl_matrix_free( qmckl_context context,
|
||||
#define QMCKL_TENSOR_ORDER_MAX 16
|
||||
|
||||
typedef struct qmckl_tensor {
|
||||
double* restrict data;
|
||||
int64_t order;
|
||||
int64_t size[QMCKL_TENSOR_ORDER_MAX];
|
||||
double* restrict data;
|
||||
} qmckl_tensor;
|
||||
#+end_src
|
||||
|
||||
|
||||
@ -169,7 +169,7 @@ qmckl_context qmckl_context_check(const qmckl_context context) {
|
||||
if (context == QMCKL_NULL_CONTEXT)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
|
||||
const qmckl_context_struct* const ctx = (const qmckl_context_struct*) context;
|
||||
const qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
/* Try to access memory */
|
||||
if (ctx->tag != VALID_TAG) {
|
||||
@ -267,7 +267,7 @@ qmckl_context qmckl_context_create() {
|
||||
{
|
||||
ctx->tag = VALID_TAG;
|
||||
|
||||
const qmckl_context context = (const qmckl_context) ctx;
|
||||
const qmckl_context context = (qmckl_context) ctx;
|
||||
assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT );
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
@ -182,7 +182,7 @@ qmckl_exit_code qmckl_init_determinant(qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->det.uninitialized = (1 << 6) - 1;
|
||||
@ -216,7 +216,7 @@ bool qmckl_determinant_provided(const qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
return ctx->det.provided;
|
||||
@ -238,7 +238,7 @@ char qmckl_get_determinant_type (const qmckl_context context) {
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1;
|
||||
@ -256,7 +256,7 @@ int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
@ -274,7 +274,7 @@ int64_t qmckl_get_determinant_det_num_alpha (const qmckl_context context) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
@ -292,7 +292,7 @@ int64_t qmckl_get_determinant_det_num_beta (const qmckl_context context) {
|
||||
return (int64_t) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 3;
|
||||
@ -310,7 +310,7 @@ int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context) {
|
||||
return NULL;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 4;
|
||||
@ -328,7 +328,7 @@ int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context) {
|
||||
return NULL;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 5;
|
||||
@ -363,7 +363,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
@ -525,7 +525,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
@ -596,7 +596,7 @@ qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const de
|
||||
rc = qmckl_provide_det_vgl_alpha(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = 5 * ctx->det.det_num_alpha * ctx->det.walk_num *
|
||||
@ -623,7 +623,7 @@ qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det
|
||||
rc = qmckl_provide_det_vgl_beta(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = 5 * ctx->det.det_num_beta * ctx->det.walk_num *
|
||||
@ -649,7 +649,7 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
@ -748,7 +748,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
@ -1134,36 +1134,28 @@ end function qmckl_compute_det_vgl_beta_f
|
||||
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
|
||||
#define walk_num chbrclf_walk_num
|
||||
#define elec_num chbrclf_elec_num
|
||||
#define shell_num chbrclf_shell_num
|
||||
#define ao_num chbrclf_ao_num
|
||||
|
||||
int64_t elec_up_num = chbrclf_elec_up_num;
|
||||
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
||||
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
||||
const int64_t nucl_num = chbrclf_nucl_num;
|
||||
const double* nucl_charge = chbrclf_charge;
|
||||
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
rc = qmckl_set_electron_num (context, chbrclf_elec_up_num, chbrclf_elec_dn_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_walk_num (context, walk_num);
|
||||
rc = qmckl_set_electron_walk_num (context, chbrclf_walk_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3);
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord, chbrclf_walk_num*chbrclf_elec_num*3);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), nucl_num*3);
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), chbrclf_nucl_num*3);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num);
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
@ -1195,27 +1187,27 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
|
||||
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
|
||||
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num);
|
||||
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num);
|
||||
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num);
|
||||
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num);
|
||||
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
@ -1239,14 +1231,13 @@ assert(rc == QMCKL_SUCCESS);
|
||||
assert(qmckl_ao_basis_provided(context));
|
||||
|
||||
|
||||
double ao_vgl[walk_num*elec_num][5][chbrclf_ao_num];
|
||||
double ao_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_ao_num];
|
||||
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]), (int64_t) 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_ao_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
/* Set up MO data */
|
||||
const int64_t mo_num = chbrclf_mo_num;
|
||||
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
rc = qmckl_set_mo_basis_mo_num(context, chbrclf_mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
const double * mo_coefficient = &(chbrclf_mo_coef[0]);
|
||||
@ -1256,31 +1247,31 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_mo_basis_provided(context));
|
||||
|
||||
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*walk_num*elec_num*chbrclf_mo_num);
|
||||
double mo_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
/* Set up determinant data */
|
||||
|
||||
const int64_t det_num_alpha = 1;
|
||||
const int64_t det_num_beta = 1;
|
||||
int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num];
|
||||
int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num];
|
||||
#define det_num_alpha 1
|
||||
#define det_num_beta 1
|
||||
int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num];
|
||||
int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num];
|
||||
|
||||
int i, j, k;
|
||||
for(k = 0; k < det_num_alpha; ++k)
|
||||
for(i = 0; i < walk_num; ++i)
|
||||
for(j = 0; j < elec_up_num; ++j)
|
||||
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||
mo_index_alpha[k][i][j] = j + 1;
|
||||
for(k = 0; k < det_num_beta; ++k)
|
||||
for(i = 0; i < walk_num; ++i)
|
||||
for(j = 0; j < elec_up_num; ++j)
|
||||
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||
mo_index_beta[k][i][j] = j + 1;
|
||||
|
||||
rc = qmckl_set_determinant_type (context, typ);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_determinant_walk_num (context, walk_num);
|
||||
rc = qmckl_set_determinant_walk_num (context, chbrclf_walk_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
|
||||
@ -1297,8 +1288,8 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// Get slater-determinant
|
||||
|
||||
double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num];
|
||||
double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num];
|
||||
double det_vgl_alpha[det_num_alpha][chbrclf_walk_num][5][chbrclf_elec_up_num][chbrclf_elec_up_num];
|
||||
double det_vgl_beta[det_num_beta][chbrclf_walk_num][5][chbrclf_elec_dn_num][chbrclf_elec_dn_num];
|
||||
|
||||
rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
@ -1347,7 +1338,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double * c
|
||||
rc = qmckl_provide_det_inv_matrix_alpha(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
|
||||
@ -1376,7 +1367,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double * co
|
||||
rc = qmckl_provide_det_inv_matrix_beta(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
|
||||
@ -1405,7 +1396,7 @@ qmckl_exit_code qmckl_get_det_adj_matrix_alpha(qmckl_context context, double * c
|
||||
rc = qmckl_provide_det_inv_matrix_alpha(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
|
||||
@ -1434,7 +1425,7 @@ qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double * co
|
||||
rc = qmckl_provide_det_inv_matrix_beta(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
|
||||
@ -1463,7 +1454,7 @@ qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double * const det_va
|
||||
rc = qmckl_provide_det_inv_matrix_alpha(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num;
|
||||
@ -1492,7 +1483,7 @@ qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double * const det_val
|
||||
rc = qmckl_provide_det_inv_matrix_beta(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num;
|
||||
@ -1517,7 +1508,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
@ -1640,7 +1631,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
@ -2047,8 +2038,8 @@ end function qmckl_compute_det_inv_matrix_beta_f
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
// Get adjoint of the slater-determinant
|
||||
|
||||
double det_inv_matrix_alpha[det_num_alpha][walk_num][elec_up_num][elec_up_num];
|
||||
double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_num];
|
||||
double det_inv_matrix_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num][chbrclf_elec_up_num];
|
||||
double det_inv_matrix_beta[det_num_beta][chbrclf_walk_num][chbrclf_elec_dn_num][chbrclf_elec_dn_num];
|
||||
|
||||
rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -157,7 +157,7 @@ qmckl_exit_code qmckl_init_electron(qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->electron.uninitialized = (1 << 2) - 1;
|
||||
@ -182,7 +182,7 @@ bool qmckl_electron_provided(const qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
return ctx->electron.provided;
|
||||
@ -228,7 +228,7 @@ qmckl_get_electron_num (const qmckl_context context, int64_t* const num) {
|
||||
"num is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 0;
|
||||
@ -256,7 +256,7 @@ qmckl_get_electron_up_num (const qmckl_context context, int64_t* const up_num) {
|
||||
"up_num is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 0;
|
||||
@ -284,7 +284,7 @@ qmckl_get_electron_down_num (const qmckl_context context, int64_t* const down_nu
|
||||
"down_num is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 0;
|
||||
@ -323,7 +323,7 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_nu
|
||||
"walk_num is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
@ -360,7 +360,7 @@ qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const
|
||||
"rescale_factor_kappa_ee is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
assert (ctx->electron.rescale_factor_kappa_ee > 0.0);
|
||||
@ -383,7 +383,7 @@ qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const
|
||||
"rescale_factor_kappa_en is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
assert (ctx->electron.rescale_factor_kappa_en > 0.0);
|
||||
@ -448,7 +448,7 @@ qmckl_get_electron_coord (const qmckl_context context,
|
||||
return QMCKL_INVALID_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->electron.provided) {
|
||||
@ -489,7 +489,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
@ -897,7 +897,7 @@ qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* co
|
||||
rc = qmckl_provide_ee_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
|
||||
@ -921,7 +921,7 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
|
||||
@ -1138,7 +1138,7 @@ qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, d
|
||||
rc = qmckl_provide_ee_distance_rescaled(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
|
||||
@ -1162,7 +1162,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
|
||||
@ -1384,7 +1384,7 @@ qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context co
|
||||
rc = qmckl_provide_ee_distance_rescaled_deriv_e(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = 4 * ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
|
||||
@ -1408,7 +1408,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
|
||||
@ -1613,7 +1613,7 @@ qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* c
|
||||
rc = qmckl_provide_ee_potential(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
@ -1637,7 +1637,7 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
|
||||
@ -1818,7 +1818,7 @@ qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* di
|
||||
rc = qmckl_provide_en_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
|
||||
@ -1842,7 +1842,7 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!(ctx->nucleus.provided)) {
|
||||
@ -2097,7 +2097,7 @@ qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, d
|
||||
rc = qmckl_provide_en_distance_rescaled(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
|
||||
@ -2121,7 +2121,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!(ctx->nucleus.provided)) {
|
||||
@ -2385,7 +2385,7 @@ qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context co
|
||||
rc = qmckl_provide_en_distance_rescaled_deriv_e(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
|
||||
@ -2409,7 +2409,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!(ctx->nucleus.provided)) {
|
||||
@ -2656,7 +2656,7 @@ qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* c
|
||||
rc = qmckl_provide_en_potential(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
@ -2680,7 +2680,7 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
|
||||
|
||||
@ -239,7 +239,7 @@ for (text, code, message) in table:
|
||||
message = message.replace("'",'"')
|
||||
result += [ f"""case {text}:
|
||||
return {message};
|
||||
break;""" ]
|
||||
""" ]
|
||||
return '\n'.join(result)
|
||||
|
||||
#+end_src
|
||||
@ -247,89 +247,91 @@ return '\n'.join(result)
|
||||
#+RESULTS: cases
|
||||
#+begin_example
|
||||
case QMCKL_SUCCESS:
|
||||
return "Success";
|
||||
break;
|
||||
return "Success";
|
||||
|
||||
case QMCKL_INVALID_ARG_1:
|
||||
return "Invalid argument 1";
|
||||
break;
|
||||
return "Invalid argument 1";
|
||||
|
||||
case QMCKL_INVALID_ARG_2:
|
||||
return "Invalid argument 2";
|
||||
break;
|
||||
return "Invalid argument 2";
|
||||
|
||||
case QMCKL_INVALID_ARG_3:
|
||||
return "Invalid argument 3";
|
||||
break;
|
||||
return "Invalid argument 3";
|
||||
|
||||
case QMCKL_INVALID_ARG_4:
|
||||
return "Invalid argument 4";
|
||||
break;
|
||||
return "Invalid argument 4";
|
||||
|
||||
case QMCKL_INVALID_ARG_5:
|
||||
return "Invalid argument 5";
|
||||
break;
|
||||
return "Invalid argument 5";
|
||||
|
||||
case QMCKL_INVALID_ARG_6:
|
||||
return "Invalid argument 6";
|
||||
break;
|
||||
return "Invalid argument 6";
|
||||
|
||||
case QMCKL_INVALID_ARG_7:
|
||||
return "Invalid argument 7";
|
||||
break;
|
||||
return "Invalid argument 7";
|
||||
|
||||
case QMCKL_INVALID_ARG_8:
|
||||
return "Invalid argument 8";
|
||||
break;
|
||||
return "Invalid argument 8";
|
||||
|
||||
case QMCKL_INVALID_ARG_9:
|
||||
return "Invalid argument 9";
|
||||
break;
|
||||
return "Invalid argument 9";
|
||||
|
||||
case QMCKL_INVALID_ARG_10:
|
||||
return "Invalid argument 10";
|
||||
break;
|
||||
return "Invalid argument 10";
|
||||
|
||||
case QMCKL_INVALID_ARG_11:
|
||||
return "Invalid argument 11";
|
||||
break;
|
||||
return "Invalid argument 11";
|
||||
|
||||
case QMCKL_INVALID_ARG_12:
|
||||
return "Invalid argument 12";
|
||||
break;
|
||||
return "Invalid argument 12";
|
||||
|
||||
case QMCKL_INVALID_ARG_13:
|
||||
return "Invalid argument 13";
|
||||
break;
|
||||
return "Invalid argument 13";
|
||||
|
||||
case QMCKL_INVALID_ARG_14:
|
||||
return "Invalid argument 14";
|
||||
break;
|
||||
return "Invalid argument 14";
|
||||
|
||||
case QMCKL_INVALID_ARG_15:
|
||||
return "Invalid argument 15";
|
||||
break;
|
||||
return "Invalid argument 15";
|
||||
|
||||
case QMCKL_INVALID_ARG_16:
|
||||
return "Invalid argument 16";
|
||||
break;
|
||||
return "Invalid argument 16";
|
||||
|
||||
case QMCKL_INVALID_ARG_17:
|
||||
return "Invalid argument 17";
|
||||
break;
|
||||
return "Invalid argument 17";
|
||||
|
||||
case QMCKL_INVALID_ARG_18:
|
||||
return "Invalid argument 18";
|
||||
break;
|
||||
return "Invalid argument 18";
|
||||
|
||||
case QMCKL_INVALID_ARG_19:
|
||||
return "Invalid argument 19";
|
||||
break;
|
||||
return "Invalid argument 19";
|
||||
|
||||
case QMCKL_INVALID_ARG_20:
|
||||
return "Invalid argument 20";
|
||||
break;
|
||||
return "Invalid argument 20";
|
||||
|
||||
case QMCKL_FAILURE:
|
||||
return "Failure";
|
||||
break;
|
||||
return "Failure";
|
||||
|
||||
case QMCKL_ERRNO:
|
||||
return strerror(errno);
|
||||
break;
|
||||
return strerror(errno);
|
||||
|
||||
case QMCKL_INVALID_CONTEXT:
|
||||
return "Invalid context";
|
||||
break;
|
||||
return "Invalid context";
|
||||
|
||||
case QMCKL_ALLOCATION_FAILED:
|
||||
return "Allocation failed";
|
||||
break;
|
||||
return "Allocation failed";
|
||||
|
||||
case QMCKL_DEALLOCATION_FAILED:
|
||||
return "De-allocation failed";
|
||||
break;
|
||||
return "De-allocation failed";
|
||||
|
||||
case QMCKL_NOT_PROVIDED:
|
||||
return "Not provided";
|
||||
break;
|
||||
return "Not provided";
|
||||
|
||||
case QMCKL_OUT_OF_BOUNDS:
|
||||
return "Index out of bounds";
|
||||
|
||||
case QMCKL_INVALID_EXIT_CODE:
|
||||
return "Invalid exit code";
|
||||
break;
|
||||
return "Invalid exit code";
|
||||
#+end_example
|
||||
|
||||
# Source
|
||||
@ -414,7 +416,7 @@ qmckl_set_error(qmckl_context context,
|
||||
|
||||
qmckl_lock(context);
|
||||
{
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL); /* Impossible because the context is valid. */
|
||||
|
||||
ctx->error.exit_code = exit_code;
|
||||
@ -460,7 +462,7 @@ qmckl_get_error(qmckl_context context,
|
||||
|
||||
qmckl_lock(context);
|
||||
{
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL); /* Impossible because the context is valid. */
|
||||
|
||||
/* Turn off annoying GCC warning */
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -226,7 +226,7 @@ qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double * const k
|
||||
rc = qmckl_provide_kinetic_energy(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
@ -250,7 +250,7 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
@ -549,37 +549,28 @@ end function qmckl_compute_kinetic_energy_f
|
||||
|
||||
*** Test
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
|
||||
#define walk_num chbrclf_walk_num
|
||||
#define elec_num chbrclf_elec_num
|
||||
#define shell_num chbrclf_shell_num
|
||||
#define ao_num chbrclf_ao_num
|
||||
|
||||
int64_t elec_up_num = chbrclf_elec_up_num;
|
||||
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
||||
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
||||
const int64_t nucl_num = chbrclf_nucl_num;
|
||||
const double* nucl_charge = chbrclf_charge;
|
||||
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||
|
||||
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
||||
rc = qmckl_set_electron_num (context, chbrclf_elec_up_num, chbrclf_elec_dn_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_electron_walk_num (context, walk_num);
|
||||
rc = qmckl_set_electron_walk_num (context, chbrclf_walk_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3);
|
||||
rc = qmckl_set_electron_coord (context, 'N', elec_coord, chbrclf_walk_num*chbrclf_elec_num*3);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), nucl_num*3);
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), chbrclf_nucl_num*3);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num);
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
@ -611,11 +602,11 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
|
||||
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
|
||||
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_ao_basis_provided(context));
|
||||
|
||||
@ -655,10 +646,10 @@ assert(rc == QMCKL_SUCCESS);
|
||||
assert(qmckl_ao_basis_provided(context));
|
||||
|
||||
|
||||
double ao_vgl[walk_num*elec_num][5][chbrclf_ao_num];
|
||||
double ao_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_ao_num];
|
||||
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
|
||||
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
|
||||
(int64_t) 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_ao_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
/* Set up MO data */
|
||||
@ -673,31 +664,31 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_mo_basis_provided(context));
|
||||
|
||||
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*walk_num*elec_num*chbrclf_mo_num);
|
||||
double mo_vgl[chbrclf_walk_num*chbrclf_elec_num][5][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), 5*chbrclf_walk_num*chbrclf_elec_num*chbrclf_mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
/* Set up determinant data */
|
||||
|
||||
const int64_t det_num_alpha = 1;
|
||||
const int64_t det_num_beta = 1;
|
||||
int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num];
|
||||
int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num];
|
||||
#define det_num_alpha 1
|
||||
#define det_num_beta 1
|
||||
int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num];
|
||||
int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num];
|
||||
|
||||
int i, j, k;
|
||||
for(k = 0; k < det_num_alpha; ++k)
|
||||
for(i = 0; i < walk_num; ++i)
|
||||
for(j = 0; j < elec_up_num; ++j)
|
||||
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||
mo_index_alpha[k][i][j] = j + 1;
|
||||
for(k = 0; k < det_num_beta; ++k)
|
||||
for(i = 0; i < walk_num; ++i)
|
||||
for(j = 0; j < elec_up_num; ++j)
|
||||
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||
mo_index_beta[k][i][j] = j + 1;
|
||||
|
||||
rc = qmckl_set_determinant_type (context, typ);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_determinant_walk_num (context, walk_num);
|
||||
rc = qmckl_set_determinant_walk_num (context, chbrclf_walk_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
|
||||
@ -714,8 +705,8 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// Get alpha determinant
|
||||
|
||||
double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num];
|
||||
double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num];
|
||||
double det_vgl_alpha[det_num_alpha][chbrclf_walk_num][5][chbrclf_elec_up_num][chbrclf_elec_up_num];
|
||||
double det_vgl_beta[det_num_beta][chbrclf_walk_num][5][chbrclf_elec_dn_num][chbrclf_elec_dn_num];
|
||||
|
||||
rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
@ -725,8 +716,8 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// Get adjoint of the slater-determinant
|
||||
|
||||
double det_inv_matrix_alpha[det_num_alpha][walk_num][elec_up_num][elec_up_num];
|
||||
double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_num];
|
||||
double det_inv_matrix_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num][chbrclf_elec_up_num];
|
||||
double det_inv_matrix_beta[det_num_beta][chbrclf_walk_num][chbrclf_elec_dn_num][chbrclf_elec_dn_num];
|
||||
|
||||
rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
@ -736,7 +727,7 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
// Calculate the Kinetic energy
|
||||
|
||||
double kinetic_energy[walk_num];
|
||||
double kinetic_energy[chbrclf_walk_num];
|
||||
|
||||
rc = qmckl_get_kinetic_energy(context, &(kinetic_energy[0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
@ -799,7 +790,7 @@ qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double * const
|
||||
rc = qmckl_provide_potential_energy(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
@ -822,7 +813,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
@ -1034,7 +1025,7 @@ end function qmckl_compute_potential_energy_f
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
// Calculate the Potential energy
|
||||
|
||||
double potential_energy[walk_num];
|
||||
double potential_energy[chbrclf_walk_num];
|
||||
|
||||
rc = qmckl_get_potential_energy(context, &(potential_energy[0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
@ -1083,7 +1074,7 @@ qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const loc
|
||||
rc = qmckl_provide_local_energy(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
||||
@ -1106,7 +1097,7 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
@ -1290,7 +1281,7 @@ end function qmckl_compute_local_energy_f
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
// Calculate the Local energy
|
||||
|
||||
double local_energy[walk_num];
|
||||
double local_energy[chbrclf_walk_num];
|
||||
|
||||
rc = qmckl_get_local_energy(context, &(local_energy[0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
@ -1339,7 +1330,7 @@ qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double * const dri
|
||||
rc = qmckl_provide_drift_vector(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->electron.walk_num * ctx->electron.num * 3 * sizeof(double);
|
||||
@ -1362,7 +1353,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if(!(ctx->nucleus.provided)) {
|
||||
@ -1645,7 +1636,7 @@ end function qmckl_compute_drift_vector_f
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
// Calculate the Drift vector
|
||||
|
||||
double drift_vector[walk_num][elec_num][3];
|
||||
double drift_vector[chbrclf_walk_num][chbrclf_elec_num][3];
|
||||
|
||||
rc = qmckl_get_drift_vector(context, &(drift_vector[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -116,7 +116,7 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
|
||||
|
||||
assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
/* Allocate memory and zero it */
|
||||
void * pointer = malloc(info.size);
|
||||
@ -217,7 +217,7 @@ qmckl_exit_code qmckl_free(qmckl_context context, void * const ptr) {
|
||||
"NULL pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
qmckl_lock(context);
|
||||
{
|
||||
|
||||
@ -131,7 +131,7 @@ qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->mo_basis.uninitialized = (1 << 2) - 1;
|
||||
@ -158,10 +158,9 @@ qmckl_get_mo_basis_mo_num (const qmckl_context 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;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1;
|
||||
@ -200,7 +199,7 @@ qmckl_get_mo_basis_coefficient (const qmckl_context context,
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
@ -248,7 +247,7 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
return ctx->mo_basis.provided;
|
||||
@ -273,7 +272,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
#+end_src
|
||||
|
||||
#+NAME:post
|
||||
@ -354,7 +353,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
@ -422,7 +421,7 @@ qmckl_get_mo_basis_mo_vgl(qmckl_context context,
|
||||
rc = qmckl_provide_mo_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
const int64_t sze = ctx->point.num * 5 * ctx->mo_basis.mo_num;
|
||||
@ -478,7 +477,7 @@ qmckl_get_mo_basis_mo_vgl_inplace (qmckl_context context,
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
const int64_t sze = ctx->mo_basis.mo_num * 5 * ctx->point.num;
|
||||
@ -534,7 +533,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->ao_basis.provided) {
|
||||
@ -656,6 +655,7 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
end function qmckl_compute_mo_basis_mo_vgl_doc_f
|
||||
#+end_src
|
||||
@ -850,13 +850,13 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
||||
|
||||
int64_t n0 = nidx-4;
|
||||
n0 = n0 < 0 ? 0 : n0;
|
||||
for (int64_t n=n0 ; n < nidx ; n+=1) {
|
||||
const double* restrict ck = coef_normalized_t + idx[n]*mo_num;
|
||||
const double a1 = av1[n];
|
||||
const double a2 = av2[n];
|
||||
const double a3 = av3[n];
|
||||
const double a4 = av4[n];
|
||||
const double a5 = av5[n];
|
||||
for (int64_t m=n0 ; m < nidx ; m+=1) {
|
||||
const double* restrict ck = coef_normalized_t + idx[m]*mo_num;
|
||||
const double a1 = av1[m];
|
||||
const double a2 = av2[m];
|
||||
const double a3 = av3[m];
|
||||
const double a4 = av4[m];
|
||||
const double a5 = av5[m];
|
||||
|
||||
#ifdef HAVE_OPENMP
|
||||
#pragma omp simd
|
||||
|
||||
@ -125,7 +125,7 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
ctx->nucleus.uninitialized = (1 << 3) - 1;
|
||||
@ -167,7 +167,7 @@ qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num) {
|
||||
"num is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 0;
|
||||
@ -226,7 +226,7 @@ qmckl_get_nucleus_charge (const qmckl_context context,
|
||||
"charge is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 1;
|
||||
@ -293,7 +293,7 @@ qmckl_get_nucleus_rescale_factor (const qmckl_context context,
|
||||
"rescale_factor_kappa is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
assert (ctx->nucleus.rescale_factor_kappa > 0.0);
|
||||
@ -351,7 +351,7 @@ qmckl_get_nucleus_coord (const qmckl_context context,
|
||||
"coord is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int32_t mask = 1 << 2;
|
||||
@ -410,7 +410,7 @@ bool qmckl_nucleus_provided(const qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
return ctx->nucleus.provided;
|
||||
@ -425,7 +425,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
#+end_src
|
||||
|
||||
#+NAME:post2
|
||||
@ -672,7 +672,6 @@ end interface
|
||||
** Test
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
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 = 2.0;
|
||||
@ -688,13 +687,13 @@ rc = qmckl_get_nucleus_num (context, &n);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_num (context, &n);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(n == nucl_num);
|
||||
assert(n == chbrclf_nucl_num);
|
||||
|
||||
double k;
|
||||
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
@ -709,41 +708,41 @@ rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
assert(k == nucl_rescale_factor_kappa);
|
||||
|
||||
double nucl_coord2[3*nucl_num];
|
||||
double nucl_coord2[3*chbrclf_nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num);
|
||||
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*nucl_num);
|
||||
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*nucl_num);
|
||||
rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (size_t k=0 ; k<3 ; ++k) {
|
||||
for (int64_t i=0 ; i<nucl_num ; ++i) {
|
||||
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
|
||||
for (int64_t i=0 ; i<chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_coord[chbrclf_nucl_num*k+i] == nucl_coord2[3*i+k] );
|
||||
}
|
||||
}
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num);
|
||||
rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (int64_t i=0 ; i<3*nucl_num ; ++i) {
|
||||
for (int64_t i=0 ; i<3*chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_coord[i] == nucl_coord2[i] );
|
||||
}
|
||||
|
||||
double nucl_charge2[nucl_num];
|
||||
double nucl_charge2[chbrclf_nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, nucl_num);
|
||||
rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
for (int64_t i=0 ; i<nucl_num ; ++i) {
|
||||
for (int64_t i=0 ; i<chbrclf_nucl_num ; ++i) {
|
||||
assert( nucl_charge[i] == nucl_charge2[i] );
|
||||
}
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
@ -784,7 +783,7 @@ qmckl_get_nucleus_nn_distance(qmckl_context context,
|
||||
qmckl_exit_code rc = qmckl_provide_nn_distance(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
const int64_t sze = ctx->nucleus.num * ctx->nucleus.num;
|
||||
@ -828,7 +827,7 @@ qmckl_exit_code qmckl_provide_nn_distance(qmckl_context context)
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
||||
@ -940,10 +939,10 @@ qmckl_exit_code qmckl_compute_nn_distance (
|
||||
|
||||
assert(qmckl_nucleus_provided(context));
|
||||
|
||||
double distance[nucl_num*nucl_num];
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
double distance[chbrclf_nucl_num*chbrclf_nucl_num];
|
||||
rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_nucl_num);
|
||||
assert(distance[0] == 0.);
|
||||
assert(distance[1] == distance[nucl_num]);
|
||||
assert(distance[1] == distance[chbrclf_nucl_num]);
|
||||
assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
@ -973,7 +972,7 @@ qmckl_get_nucleus_nn_distance_rescaled(qmckl_context context,
|
||||
qmckl_exit_code rc = qmckl_provide_nn_distance_rescaled(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
const int64_t sze = ctx->nucleus.num * ctx->nucleus.num;
|
||||
@ -1019,7 +1018,7 @@ qmckl_exit_code qmckl_provide_nn_distance_rescaled(qmckl_context context)
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
||||
@ -1167,7 +1166,7 @@ qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* const
|
||||
qmckl_exit_code rc = qmckl_provide_nucleus_repulsion(context);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
*energy = ctx->nucleus.repulsion;
|
||||
@ -1203,7 +1202,7 @@ qmckl_exit_code qmckl_provide_nucleus_repulsion(qmckl_context context)
|
||||
return (char) 0;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
@ -141,7 +141,7 @@ qmckl_exit_code qmckl_set_numprec_precision(const qmckl_context context, const i
|
||||
"precision > 53");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
/* This should be always true because the context is valid */
|
||||
assert (ctx != NULL);
|
||||
@ -185,7 +185,7 @@ int qmckl_get_numprec_precision(const qmckl_context context) {
|
||||
"");
|
||||
}
|
||||
|
||||
const qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
const qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
return ctx->numprec.precision;
|
||||
}
|
||||
#+end_src
|
||||
@ -232,7 +232,7 @@ qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int r
|
||||
"range > 11");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
|
||||
/* This should be always true because the context is valid */
|
||||
assert (ctx != NULL);
|
||||
@ -275,7 +275,7 @@ int qmckl_get_numprec_range(const qmckl_context context) {
|
||||
"");
|
||||
}
|
||||
|
||||
const qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
const qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
return ctx->numprec.range;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
@ -108,7 +108,7 @@ qmckl_exit_code qmckl_init_point(qmckl_context context) {
|
||||
return false;
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
memset(&(ctx->point), 0, sizeof(qmckl_point_struct));
|
||||
@ -148,7 +148,7 @@ qmckl_get_point_num (const qmckl_context context, int64_t* const num) {
|
||||
"num is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
assert (ctx->point.num >= (int64_t) 0);
|
||||
@ -202,7 +202,7 @@ qmckl_get_point(const qmckl_context context,
|
||||
"coord is a null pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
int64_t point_num = ctx->point.num;
|
||||
@ -295,7 +295,7 @@ qmckl_set_point (qmckl_context context,
|
||||
"coord is a NULL pointer");
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
@ -965,7 +965,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context,
|
||||
rc = qmckl_woodbury_3(context, LDS, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant);
|
||||
if (rc != 0) { // Send the entire block to slagel_splitting
|
||||
uint64_t l = 0;
|
||||
rc = qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block,
|
||||
(void) qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block,
|
||||
breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant);
|
||||
later = later + l;
|
||||
}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user