mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-25 06:31:45 +02:00
Merge branch 'master' into add-python-api
This commit is contained in:
commit
e00e034497
2
.github/workflows/test-build.yml
vendored
2
.github/workflows/test-build.yml
vendored
@ -2,9 +2,7 @@ name: test-build
|
|||||||
|
|
||||||
on:
|
on:
|
||||||
push:
|
push:
|
||||||
branches: [ master ]
|
|
||||||
pull_request:
|
pull_request:
|
||||||
branches: [ master ]
|
|
||||||
|
|
||||||
jobs:
|
jobs:
|
||||||
x86_ubuntu:
|
x86_ubuntu:
|
||||||
|
167
configure.ac
167
configure.ac
@ -93,6 +93,7 @@ AC_PROG_F77
|
|||||||
m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
|
m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
|
||||||
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
|
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
|
||||||
AC_PROG_CC_C_O
|
AC_PROG_CC_C_O
|
||||||
|
AM_PROG_CC_C_O
|
||||||
AC_PROG_FC
|
AC_PROG_FC
|
||||||
AC_PROG_FC_C_O
|
AC_PROG_FC_C_O
|
||||||
AC_FC_PP_DEFINE
|
AC_FC_PP_DEFINE
|
||||||
@ -212,6 +213,9 @@ esac
|
|||||||
|
|
||||||
case $CC in
|
case $CC in
|
||||||
|
|
||||||
|
*gcc*)
|
||||||
|
CFLAGS="$CFLAGS -fPIC"
|
||||||
|
;;
|
||||||
*nvc*)
|
*nvc*)
|
||||||
CFLAGS="$CFLAGS -fPIC"
|
CFLAGS="$CFLAGS -fPIC"
|
||||||
;;
|
;;
|
||||||
@ -224,6 +228,131 @@ AS_IF([test "$HAVE_HPC" = "yes"], [
|
|||||||
AC_DEFINE([HAVE_HPC], [1], [If defined, activate HPC routines])
|
AC_DEFINE([HAVE_HPC], [1], [If defined, activate HPC routines])
|
||||||
])
|
])
|
||||||
|
|
||||||
|
# Enable Verificarlo tests
|
||||||
|
AC_ARG_ENABLE([vfc_ci],
|
||||||
|
[ --enable-vfc_ci Build the library with vfc_ci support],
|
||||||
|
[case "${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="$FCFLAGS -acc=gpu"
|
||||||
|
;;
|
||||||
|
esac
|
||||||
|
|
||||||
|
])
|
||||||
|
|
||||||
|
# cuBLAS offloading
|
||||||
|
AC_ARG_WITH(cublas, [AS_HELP_STRING([--with-cublas],[Use cuBLAS-offloaded functions])], HAVE_CUBLAS_OFFLOAD=$withval, HAVE_CUBLAS_OFFLOAD=no)
|
||||||
|
AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [
|
||||||
|
AC_DEFINE([HAVE_CUBLAS_OFFLOAD], [1], [If defined, activate cuBLAS-offloaded routines])
|
||||||
|
HAVE_OPENACC_OFFLOAD="yes"
|
||||||
|
case $CC in
|
||||||
|
|
||||||
|
*gcc*)
|
||||||
|
CFLAGS="$CFLAGS -fopenmp"
|
||||||
|
LDFLAGS="-lcublas"
|
||||||
|
;;
|
||||||
|
*nvc*)
|
||||||
|
CFLAGS="$CFLAGS -mp=gpu -cudalib=cublas"
|
||||||
|
;;
|
||||||
|
esac
|
||||||
|
|
||||||
|
case $FC in
|
||||||
|
|
||||||
|
*gfortran*)
|
||||||
|
FCFLAGS="$FCFLAGS -fopenmp"
|
||||||
|
;;
|
||||||
|
*nvfortran*)
|
||||||
|
FCFLAGS="$FCFLAGS -mp=gpu -cudalib=cublas"
|
||||||
|
;;
|
||||||
|
esac
|
||||||
|
])
|
||||||
|
|
||||||
|
AC_ARG_ENABLE(malloc-trace, [AS_HELP_STRING([--enable-malloc-trace],[use debug malloc/free])], ok=$enableval, ok=no)
|
||||||
|
if test "$ok" = "yes"; then
|
||||||
|
AC_DEFINE(MALLOC_TRACE,"malloc_trace.dat",[Define to use debugging malloc/free])
|
||||||
|
ARGS="${ARGS} malloc-trace"
|
||||||
|
fi
|
||||||
|
|
||||||
|
AC_ARG_ENABLE(prof, [AS_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
|
||||||
|
if test "$ok" = "yes"; then
|
||||||
|
CFLAGS="${CFLAGS} -pg"
|
||||||
|
AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
|
||||||
|
ARGS="${ARGS} prof"
|
||||||
|
fi
|
||||||
|
|
||||||
|
AC_ARG_WITH(efence, [AS_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
|
||||||
|
if test "$ok" = "yes"; then
|
||||||
|
AC_CHECK_LIB([efence], [malloc])
|
||||||
|
ARGS="${ARGS} efence"
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
##
|
||||||
|
|
||||||
AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
|
AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
|
||||||
if test "$ok" = "yes"; then
|
if test "$ok" = "yes"; then
|
||||||
if test "$GCC" = "yes"; then
|
if test "$GCC" = "yes"; then
|
||||||
@ -247,26 +376,6 @@ if test "$ok" = "yes"; then
|
|||||||
ARGS="${ARGS} debug"
|
ARGS="${ARGS} debug"
|
||||||
fi
|
fi
|
||||||
|
|
||||||
AC_ARG_ENABLE(malloc-trace, [AS_HELP_STRING([--enable-malloc-trace],[use debug malloc/free])], ok=$enableval, ok=no)
|
|
||||||
if test "$ok" = "yes"; then
|
|
||||||
AC_DEFINE(MALLOC_TRACE,"malloc_trace.dat",[Define to use debugging malloc/free])
|
|
||||||
ARGS="${ARGS} malloc-trace"
|
|
||||||
fi
|
|
||||||
|
|
||||||
AC_ARG_ENABLE(prof, [AS_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
|
|
||||||
if test "$ok" = "yes"; then
|
|
||||||
CFLAGS="${CFLAGS} -pg"
|
|
||||||
AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
|
|
||||||
ARGS="${ARGS} prof"
|
|
||||||
fi
|
|
||||||
|
|
||||||
AC_ARG_WITH(efence, [AS_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
|
|
||||||
if test "$ok" = "yes"; then
|
|
||||||
AC_CHECK_LIB(efence, malloc)
|
|
||||||
ARGS="${ARGS} efence"
|
|
||||||
fi
|
|
||||||
|
|
||||||
|
|
||||||
# Checks for header files.
|
# Checks for header files.
|
||||||
|
|
||||||
## qmckl
|
## qmckl
|
||||||
@ -321,21 +430,6 @@ if test "x${QMCKL_DEVEL}" != "x"; then
|
|||||||
|
|
||||||
fi
|
fi
|
||||||
|
|
||||||
# Enable Verificarlo tests
|
|
||||||
AC_ARG_ENABLE([vfc_ci],
|
|
||||||
[ --enable-vfc_ci Build the library with vfc_ci support],
|
|
||||||
[case "${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
|
#PKG-CONFIG
|
||||||
#mkl-dynamic-lp64-seq
|
#mkl-dynamic-lp64-seq
|
||||||
@ -371,6 +465,9 @@ LDFLAGS:........: ${LDFLAGS}
|
|||||||
LIBS............: ${LIBS}
|
LIBS............: ${LIBS}
|
||||||
USE CHAMELEON...: ${with_chameleon}
|
USE CHAMELEON...: ${with_chameleon}
|
||||||
HPC version.....: ${HAVE_HPC}
|
HPC version.....: ${HAVE_HPC}
|
||||||
|
OpenMP offload..: ${HAVE_OPENMP_OFFLOAD}
|
||||||
|
OpenACC offload.: ${HAVE_OPENACC_OFFLOAD}
|
||||||
|
cuBLAS offload..: ${HAVE_CUBLAS_OFFLOAD}
|
||||||
|
|
||||||
Package features:
|
Package features:
|
||||||
${ARGS}
|
${ARGS}
|
||||||
|
963
org/qmckl_ao.org
963
org/qmckl_ao.org
File diff suppressed because it is too large
Load Diff
@ -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
|
#+begin_src c :comments org :tangle (eval h_private_type) :exports none
|
||||||
typedef struct qmckl_vector {
|
typedef struct qmckl_vector {
|
||||||
int64_t size;
|
|
||||||
double* restrict data;
|
double* restrict data;
|
||||||
|
int64_t size;
|
||||||
} qmckl_vector;
|
} qmckl_vector;
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
@ -160,8 +160,8 @@ qmckl_vector_free( qmckl_context context,
|
|||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_private_type) :exports none
|
#+begin_src c :comments org :tangle (eval h_private_type) :exports none
|
||||||
typedef struct qmckl_matrix {
|
typedef struct qmckl_matrix {
|
||||||
int64_t size[2];
|
|
||||||
double* restrict data;
|
double* restrict data;
|
||||||
|
int64_t size[2];
|
||||||
} qmckl_matrix;
|
} qmckl_matrix;
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
@ -245,9 +245,9 @@ qmckl_matrix_free( qmckl_context context,
|
|||||||
#define QMCKL_TENSOR_ORDER_MAX 16
|
#define QMCKL_TENSOR_ORDER_MAX 16
|
||||||
|
|
||||||
typedef struct qmckl_tensor {
|
typedef struct qmckl_tensor {
|
||||||
|
double* restrict data;
|
||||||
int64_t order;
|
int64_t order;
|
||||||
int64_t size[QMCKL_TENSOR_ORDER_MAX];
|
int64_t size[QMCKL_TENSOR_ORDER_MAX];
|
||||||
double* restrict data;
|
|
||||||
} qmckl_tensor;
|
} qmckl_tensor;
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
@ -169,7 +169,7 @@ qmckl_context qmckl_context_check(const qmckl_context context) {
|
|||||||
if (context == QMCKL_NULL_CONTEXT)
|
if (context == QMCKL_NULL_CONTEXT)
|
||||||
return 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 */
|
/* Try to access memory */
|
||||||
if (ctx->tag != VALID_TAG) {
|
if (ctx->tag != VALID_TAG) {
|
||||||
@ -267,7 +267,7 @@ qmckl_context qmckl_context_create() {
|
|||||||
{
|
{
|
||||||
ctx->tag = VALID_TAG;
|
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 );
|
assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT );
|
||||||
|
|
||||||
qmckl_exit_code rc;
|
qmckl_exit_code rc;
|
||||||
|
@ -182,7 +182,7 @@ qmckl_exit_code qmckl_init_determinant(qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
ctx->det.uninitialized = (1 << 6) - 1;
|
ctx->det.uninitialized = (1 << 6) - 1;
|
||||||
@ -216,7 +216,7 @@ bool qmckl_determinant_provided(const qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
return ctx->det.provided;
|
return ctx->det.provided;
|
||||||
@ -238,7 +238,7 @@ char qmckl_get_determinant_type (const qmckl_context context) {
|
|||||||
return (char) 0;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1;
|
int32_t mask = 1;
|
||||||
@ -256,7 +256,7 @@ int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
|
|||||||
return (int64_t) 0;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 1;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 2;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 3;
|
int32_t mask = 1 << 3;
|
||||||
@ -310,7 +310,7 @@ int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context) {
|
|||||||
return NULL;
|
return NULL;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 4;
|
int32_t mask = 1 << 4;
|
||||||
@ -328,7 +328,7 @@ int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context) {
|
|||||||
return NULL;
|
return NULL;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 5;
|
int32_t mask = 1 << 5;
|
||||||
@ -363,7 +363,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|||||||
return 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
|
#+end_src
|
||||||
|
|
||||||
#+NAME:post2
|
#+NAME:post2
|
||||||
@ -525,7 +525,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
|
|||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
qmckl_exit_code rc;
|
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);
|
rc = qmckl_provide_det_vgl_alpha(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = 5 * ctx->det.det_num_alpha * ctx->det.walk_num *
|
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);
|
rc = qmckl_provide_det_vgl_beta(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = 5 * ctx->det.det_num_beta * ctx->det.walk_num *
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if(!(ctx->nucleus.provided)) {
|
if(!(ctx->nucleus.provided)) {
|
||||||
@ -748,7 +748,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
|
|||||||
return 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;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if(!(ctx->nucleus.provided)) {
|
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
|
#+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]);
|
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_charge = chbrclf_charge;
|
||||||
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
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);
|
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 (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
assert(qmckl_electron_provided(context));
|
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);
|
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);
|
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);
|
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(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
assert(qmckl_nucleus_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
assert(!qmckl_ao_basis_provided(context));
|
||||||
|
|
||||||
@ -1239,14 +1231,13 @@ assert(rc == QMCKL_SUCCESS);
|
|||||||
assert(qmckl_ao_basis_provided(context));
|
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);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
/* Set up MO data */
|
/* Set up MO data */
|
||||||
const int64_t mo_num = chbrclf_mo_num;
|
rc = qmckl_set_mo_basis_mo_num(context, chbrclf_mo_num);
|
||||||
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
const double * mo_coefficient = &(chbrclf_mo_coef[0]);
|
const double * mo_coefficient = &(chbrclf_mo_coef[0]);
|
||||||
@ -1256,31 +1247,31 @@ assert (rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
assert(qmckl_mo_basis_provided(context));
|
assert(qmckl_mo_basis_provided(context));
|
||||||
|
|
||||||
double mo_vgl[walk_num*elec_num][5][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*walk_num*elec_num*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);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
/* Set up determinant data */
|
/* Set up determinant data */
|
||||||
|
|
||||||
const int64_t det_num_alpha = 1;
|
#define det_num_alpha 1
|
||||||
const int64_t det_num_beta = 1;
|
#define det_num_beta 1
|
||||||
int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num];
|
int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num];
|
||||||
int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num];
|
int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num];
|
||||||
|
|
||||||
int i, j, k;
|
int i, j, k;
|
||||||
for(k = 0; k < det_num_alpha; ++k)
|
for(k = 0; k < det_num_alpha; ++k)
|
||||||
for(i = 0; i < walk_num; ++i)
|
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||||
for(j = 0; j < elec_up_num; ++j)
|
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||||
mo_index_alpha[k][i][j] = j + 1;
|
mo_index_alpha[k][i][j] = j + 1;
|
||||||
for(k = 0; k < det_num_beta; ++k)
|
for(k = 0; k < det_num_beta; ++k)
|
||||||
for(i = 0; i < walk_num; ++i)
|
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||||
for(j = 0; j < elec_up_num; ++j)
|
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||||
mo_index_beta[k][i][j] = j + 1;
|
mo_index_beta[k][i][j] = j + 1;
|
||||||
|
|
||||||
rc = qmckl_set_determinant_type (context, typ);
|
rc = qmckl_set_determinant_type (context, typ);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
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);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
|
rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
|
||||||
@ -1297,8 +1288,8 @@ assert (rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
// Get slater-determinant
|
// Get slater-determinant
|
||||||
|
|
||||||
double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_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][walk_num][5][elec_dn_num][elec_dn_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]));
|
rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
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);
|
rc = qmckl_provide_det_inv_matrix_alpha(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
|
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);
|
rc = qmckl_provide_det_inv_matrix_beta(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
|
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);
|
rc = qmckl_provide_det_inv_matrix_alpha(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
|
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);
|
rc = qmckl_provide_det_inv_matrix_beta(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
|
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);
|
rc = qmckl_provide_det_inv_matrix_alpha(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num;
|
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);
|
rc = qmckl_provide_det_inv_matrix_beta(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if(!(ctx->nucleus.provided)) {
|
if(!(ctx->nucleus.provided)) {
|
||||||
@ -1640,7 +1631,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
|
|||||||
return 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;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if(!(ctx->nucleus.provided)) {
|
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
|
#+begin_src c :tangle (eval c_test) :exports none
|
||||||
// Get adjoint of the slater-determinant
|
// 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_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num][chbrclf_elec_up_num];
|
||||||
double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_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]));
|
rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0]));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
@ -97,8 +97,8 @@ int main() {
|
|||||||
| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||||
| ~ee_pot~ | ~double[walk_num]~ | Electron-electron rescaled distances derivatives |
|
| ~ee_pot~ | ~double[walk_num]~ | Electron-electron rescaled distances derivatives |
|
||||||
| ~ee_pot_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
| ~ee_pot_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
|
||||||
| ~en_pot~ | double[walk_num] | Electron-nucleus potential energy |
|
| ~en_pot~ | ~double[walk_num]~ | Electron-nucleus potential energy |
|
||||||
| ~en_pot_date~ | int64_t | Date when the electron-nucleus potential energy was computed |
|
| ~en_pot_date~ | ~int64_t~ | Date when the electron-nucleus potential energy was computed |
|
||||||
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
|
||||||
| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
|
||||||
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
|
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
|
||||||
@ -157,7 +157,7 @@ qmckl_exit_code qmckl_init_electron(qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
ctx->electron.uninitialized = (1 << 2) - 1;
|
ctx->electron.uninitialized = (1 << 2) - 1;
|
||||||
@ -182,7 +182,7 @@ bool qmckl_electron_provided(const qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
return ctx->electron.provided;
|
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");
|
"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 != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 0;
|
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");
|
"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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 0;
|
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");
|
"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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 0;
|
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");
|
"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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 1;
|
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");
|
"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 != NULL);
|
||||||
|
|
||||||
assert (ctx->electron.rescale_factor_kappa_ee > 0.0);
|
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");
|
"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 != NULL);
|
||||||
|
|
||||||
assert (ctx->electron.rescale_factor_kappa_en > 0.0);
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!ctx->electron.provided) {
|
if (!ctx->electron.provided) {
|
||||||
@ -489,7 +489,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|||||||
return 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
|
#+end_src
|
||||||
|
|
||||||
#+NAME:post2
|
#+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);
|
rc = qmckl_provide_ee_distance(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
|
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;
|
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);
|
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);
|
rc = qmckl_provide_ee_distance_rescaled(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
|
||||||
@ -1218,7 +1218,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
|
|||||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||||
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
|
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
|
||||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||||
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||||
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
|
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
|
||||||
|
|
||||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||||
@ -1231,7 +1231,7 @@ integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale
|
|||||||
integer*8 , intent(in) :: elec_num
|
integer*8 , intent(in) :: elec_num
|
||||||
double precision , intent(in) :: rescale_factor_kappa_ee
|
double precision , intent(in) :: rescale_factor_kappa_ee
|
||||||
integer*8 , intent(in) :: walk_num
|
integer*8 , intent(in) :: walk_num
|
||||||
double precision , intent(in) :: coord(elec_num,3,walk_num)
|
double precision , intent(in) :: coord(elec_num,walk_num,3)
|
||||||
double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
|
double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
|
||||||
|
|
||||||
integer*8 :: k
|
integer*8 :: k
|
||||||
@ -1357,7 +1357,7 @@ assert(fabs(ee_distance_rescaled[elec_num*elec_num+1]-0.9985724058042633) < 1.e-
|
|||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
** Electron-electron rescaled distance gradients and laplacian with respect to electron coords
|
** Electron-electron rescaled distance gradients and Laplacian with respect to electron coords
|
||||||
|
|
||||||
The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
|
The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
|
||||||
needs to be perturbed with respect to the electorn coordinates.
|
needs to be perturbed with respect to the electorn coordinates.
|
||||||
@ -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);
|
rc = qmckl_provide_ee_distance_rescaled_deriv_e(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = 4 * ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
|
||||||
@ -1464,7 +1464,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context
|
|||||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||||
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
|
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
|
||||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||||
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||||
| ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
|
| ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
|
||||||
|
|
||||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||||
@ -1477,7 +1477,7 @@ integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num,
|
|||||||
integer*8 , intent(in) :: elec_num
|
integer*8 , intent(in) :: elec_num
|
||||||
double precision , intent(in) :: rescale_factor_kappa_ee
|
double precision , intent(in) :: rescale_factor_kappa_ee
|
||||||
integer*8 , intent(in) :: walk_num
|
integer*8 , intent(in) :: walk_num
|
||||||
double precision , intent(in) :: coord(elec_num,3,walk_num)
|
double precision , intent(in) :: coord(elec_num,walk_num,3)
|
||||||
double precision , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
|
double precision , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
|
||||||
|
|
||||||
integer*8 :: k
|
integer*8 :: k
|
||||||
@ -1501,8 +1501,8 @@ integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num,
|
|||||||
|
|
||||||
do k=1,walk_num
|
do k=1,walk_num
|
||||||
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, elec_num, &
|
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, elec_num, &
|
||||||
coord(1,1,k), elec_num, &
|
coord(1,k,1), elec_num*walk_num, &
|
||||||
coord(1,1,k), elec_num, &
|
coord(1,k,1), elec_num*walk_num, &
|
||||||
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
|
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
|
||||||
if (info /= QMCKL_SUCCESS) then
|
if (info /= QMCKL_SUCCESS) then
|
||||||
exit
|
exit
|
||||||
@ -1613,7 +1613,7 @@ qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* c
|
|||||||
rc = qmckl_provide_ee_potential(context);
|
rc = qmckl_provide_ee_potential(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
|
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);
|
rc = qmckl_provide_en_distance(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!(ctx->nucleus.provided)) {
|
if (!(ctx->nucleus.provided)) {
|
||||||
@ -1905,7 +1905,7 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
|
|||||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||||
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||||
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
||||||
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
|
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
|
||||||
|
|
||||||
@ -2097,7 +2097,7 @@ qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, d
|
|||||||
rc = qmckl_provide_en_distance_rescaled(context);
|
rc = qmckl_provide_en_distance_rescaled(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!(ctx->nucleus.provided)) {
|
if (!(ctx->nucleus.provided)) {
|
||||||
@ -2183,7 +2183,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
|
|||||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||||
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
|
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
|
||||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||||
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||||
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
||||||
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
|
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
|
||||||
|
|
||||||
@ -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);
|
rc = qmckl_provide_en_distance_rescaled_deriv_e(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!(ctx->nucleus.provided)) {
|
if (!(ctx->nucleus.provided)) {
|
||||||
@ -2471,9 +2471,9 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
|
|||||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||||
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
|
| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
|
||||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||||
| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||||
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
|
||||||
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | out | Electron-nucleus distance derivatives |
|
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][nucl_num][elec_num][4]~ | out | Electron-nucleus distance derivatives |
|
||||||
|
|
||||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||||
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
|
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
|
||||||
@ -2656,7 +2656,7 @@ qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* c
|
|||||||
rc = qmckl_provide_en_potential(context);
|
rc = qmckl_provide_en_potential(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
|
if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
|
||||||
|
@ -239,7 +239,7 @@ for (text, code, message) in table:
|
|||||||
message = message.replace("'",'"')
|
message = message.replace("'",'"')
|
||||||
result += [ f"""case {text}:
|
result += [ f"""case {text}:
|
||||||
return {message};
|
return {message};
|
||||||
break;""" ]
|
""" ]
|
||||||
return '\n'.join(result)
|
return '\n'.join(result)
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -248,88 +248,90 @@ return '\n'.join(result)
|
|||||||
#+begin_example
|
#+begin_example
|
||||||
case QMCKL_SUCCESS:
|
case QMCKL_SUCCESS:
|
||||||
return "Success";
|
return "Success";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_1:
|
case QMCKL_INVALID_ARG_1:
|
||||||
return "Invalid argument 1";
|
return "Invalid argument 1";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_2:
|
case QMCKL_INVALID_ARG_2:
|
||||||
return "Invalid argument 2";
|
return "Invalid argument 2";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_3:
|
case QMCKL_INVALID_ARG_3:
|
||||||
return "Invalid argument 3";
|
return "Invalid argument 3";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_4:
|
case QMCKL_INVALID_ARG_4:
|
||||||
return "Invalid argument 4";
|
return "Invalid argument 4";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_5:
|
case QMCKL_INVALID_ARG_5:
|
||||||
return "Invalid argument 5";
|
return "Invalid argument 5";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_6:
|
case QMCKL_INVALID_ARG_6:
|
||||||
return "Invalid argument 6";
|
return "Invalid argument 6";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_7:
|
case QMCKL_INVALID_ARG_7:
|
||||||
return "Invalid argument 7";
|
return "Invalid argument 7";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_8:
|
case QMCKL_INVALID_ARG_8:
|
||||||
return "Invalid argument 8";
|
return "Invalid argument 8";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_9:
|
case QMCKL_INVALID_ARG_9:
|
||||||
return "Invalid argument 9";
|
return "Invalid argument 9";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_10:
|
case QMCKL_INVALID_ARG_10:
|
||||||
return "Invalid argument 10";
|
return "Invalid argument 10";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_11:
|
case QMCKL_INVALID_ARG_11:
|
||||||
return "Invalid argument 11";
|
return "Invalid argument 11";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_12:
|
case QMCKL_INVALID_ARG_12:
|
||||||
return "Invalid argument 12";
|
return "Invalid argument 12";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_13:
|
case QMCKL_INVALID_ARG_13:
|
||||||
return "Invalid argument 13";
|
return "Invalid argument 13";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_14:
|
case QMCKL_INVALID_ARG_14:
|
||||||
return "Invalid argument 14";
|
return "Invalid argument 14";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_15:
|
case QMCKL_INVALID_ARG_15:
|
||||||
return "Invalid argument 15";
|
return "Invalid argument 15";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_16:
|
case QMCKL_INVALID_ARG_16:
|
||||||
return "Invalid argument 16";
|
return "Invalid argument 16";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_17:
|
case QMCKL_INVALID_ARG_17:
|
||||||
return "Invalid argument 17";
|
return "Invalid argument 17";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_18:
|
case QMCKL_INVALID_ARG_18:
|
||||||
return "Invalid argument 18";
|
return "Invalid argument 18";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_19:
|
case QMCKL_INVALID_ARG_19:
|
||||||
return "Invalid argument 19";
|
return "Invalid argument 19";
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_ARG_20:
|
case QMCKL_INVALID_ARG_20:
|
||||||
return "Invalid argument 20";
|
return "Invalid argument 20";
|
||||||
break;
|
|
||||||
case QMCKL_FAILURE:
|
case QMCKL_FAILURE:
|
||||||
return "Failure";
|
return "Failure";
|
||||||
break;
|
|
||||||
case QMCKL_ERRNO:
|
case QMCKL_ERRNO:
|
||||||
return strerror(errno);
|
return strerror(errno);
|
||||||
break;
|
|
||||||
case QMCKL_INVALID_CONTEXT:
|
case QMCKL_INVALID_CONTEXT:
|
||||||
return "Invalid context";
|
return "Invalid context";
|
||||||
break;
|
|
||||||
case QMCKL_ALLOCATION_FAILED:
|
case QMCKL_ALLOCATION_FAILED:
|
||||||
return "Allocation failed";
|
return "Allocation failed";
|
||||||
break;
|
|
||||||
case QMCKL_DEALLOCATION_FAILED:
|
case QMCKL_DEALLOCATION_FAILED:
|
||||||
return "De-allocation failed";
|
return "De-allocation failed";
|
||||||
break;
|
|
||||||
case QMCKL_NOT_PROVIDED:
|
case QMCKL_NOT_PROVIDED:
|
||||||
return "Not provided";
|
return "Not provided";
|
||||||
break;
|
|
||||||
|
case QMCKL_OUT_OF_BOUNDS:
|
||||||
|
return "Index out of bounds";
|
||||||
|
|
||||||
case QMCKL_INVALID_EXIT_CODE:
|
case QMCKL_INVALID_EXIT_CODE:
|
||||||
return "Invalid exit code";
|
return "Invalid exit code";
|
||||||
break;
|
|
||||||
#+end_example
|
#+end_example
|
||||||
|
|
||||||
# Source
|
# Source
|
||||||
@ -414,7 +416,7 @@ qmckl_set_error(qmckl_context context,
|
|||||||
|
|
||||||
qmckl_lock(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. */
|
assert (ctx != NULL); /* Impossible because the context is valid. */
|
||||||
|
|
||||||
ctx->error.exit_code = exit_code;
|
ctx->error.exit_code = exit_code;
|
||||||
@ -460,7 +462,7 @@ qmckl_get_error(qmckl_context context,
|
|||||||
|
|
||||||
qmckl_lock(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. */
|
assert (ctx != NULL); /* Impossible because the context is valid. */
|
||||||
|
|
||||||
/* Turn off annoying GCC warning */
|
/* 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);
|
rc = qmckl_provide_kinetic_energy(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if(!(ctx->nucleus.provided)) {
|
if(!(ctx->nucleus.provided)) {
|
||||||
@ -549,37 +549,28 @@ end function qmckl_compute_kinetic_energy_f
|
|||||||
|
|
||||||
*** Test
|
*** Test
|
||||||
#+begin_src c :tangle (eval c_test) :exports none
|
#+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]);
|
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_charge = chbrclf_charge;
|
||||||
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
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);
|
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 (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
assert(qmckl_electron_provided(context));
|
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);
|
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);
|
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);
|
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(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
assert(qmckl_nucleus_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_ao_basis_provided(context));
|
assert(!qmckl_ao_basis_provided(context));
|
||||||
|
|
||||||
@ -655,10 +646,10 @@ assert(rc == QMCKL_SUCCESS);
|
|||||||
assert(qmckl_ao_basis_provided(context));
|
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]),
|
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);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
/* Set up MO data */
|
/* Set up MO data */
|
||||||
@ -673,31 +664,31 @@ assert (rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
assert(qmckl_mo_basis_provided(context));
|
assert(qmckl_mo_basis_provided(context));
|
||||||
|
|
||||||
double mo_vgl[walk_num*elec_num][5][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*walk_num*elec_num*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);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
/* Set up determinant data */
|
/* Set up determinant data */
|
||||||
|
|
||||||
const int64_t det_num_alpha = 1;
|
#define det_num_alpha 1
|
||||||
const int64_t det_num_beta = 1;
|
#define det_num_beta 1
|
||||||
int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num];
|
int64_t mo_index_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num];
|
||||||
int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num];
|
int64_t mo_index_beta[det_num_alpha][chbrclf_walk_num][chbrclf_elec_dn_num];
|
||||||
|
|
||||||
int i, j, k;
|
int i, j, k;
|
||||||
for(k = 0; k < det_num_alpha; ++k)
|
for(k = 0; k < det_num_alpha; ++k)
|
||||||
for(i = 0; i < walk_num; ++i)
|
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||||
for(j = 0; j < elec_up_num; ++j)
|
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||||
mo_index_alpha[k][i][j] = j + 1;
|
mo_index_alpha[k][i][j] = j + 1;
|
||||||
for(k = 0; k < det_num_beta; ++k)
|
for(k = 0; k < det_num_beta; ++k)
|
||||||
for(i = 0; i < walk_num; ++i)
|
for(i = 0; i < chbrclf_walk_num; ++i)
|
||||||
for(j = 0; j < elec_up_num; ++j)
|
for(j = 0; j < chbrclf_elec_up_num; ++j)
|
||||||
mo_index_beta[k][i][j] = j + 1;
|
mo_index_beta[k][i][j] = j + 1;
|
||||||
|
|
||||||
rc = qmckl_set_determinant_type (context, typ);
|
rc = qmckl_set_determinant_type (context, typ);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
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);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
|
rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
|
||||||
@ -714,8 +705,8 @@ assert (rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
// Get alpha determinant
|
// Get alpha determinant
|
||||||
|
|
||||||
double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_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][walk_num][5][elec_dn_num][elec_dn_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]));
|
rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
@ -725,8 +716,8 @@ assert (rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
// Get adjoint of the slater-determinant
|
// 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_alpha[det_num_alpha][chbrclf_walk_num][chbrclf_elec_up_num][chbrclf_elec_up_num];
|
||||||
double det_inv_matrix_beta[det_num_beta][walk_num][elec_dn_num][elec_dn_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]));
|
rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0]));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
@ -736,7 +727,7 @@ assert (rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
// Calculate the Kinetic energy
|
// Calculate the Kinetic energy
|
||||||
|
|
||||||
double kinetic_energy[walk_num];
|
double kinetic_energy[chbrclf_walk_num];
|
||||||
|
|
||||||
rc = qmckl_get_kinetic_energy(context, &(kinetic_energy[0]));
|
rc = qmckl_get_kinetic_energy(context, &(kinetic_energy[0]));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
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);
|
rc = qmckl_provide_potential_energy(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.walk_num * sizeof(double);
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
qmckl_exit_code rc;
|
qmckl_exit_code rc;
|
||||||
@ -1034,7 +1025,7 @@ end function qmckl_compute_potential_energy_f
|
|||||||
#+begin_src c :tangle (eval c_test) :exports none
|
#+begin_src c :tangle (eval c_test) :exports none
|
||||||
// Calculate the Potential energy
|
// Calculate the Potential energy
|
||||||
|
|
||||||
double potential_energy[walk_num];
|
double potential_energy[chbrclf_walk_num];
|
||||||
|
|
||||||
rc = qmckl_get_potential_energy(context, &(potential_energy[0]));
|
rc = qmckl_get_potential_energy(context, &(potential_energy[0]));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
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);
|
rc = qmckl_provide_local_energy(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
const int64_t sze = ctx->electron.walk_num;
|
const int64_t sze = ctx->electron.walk_num;
|
||||||
@ -1112,7 +1103,7 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
|
|||||||
return 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;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if(!(ctx->nucleus.provided)) {
|
if(!(ctx->nucleus.provided)) {
|
||||||
@ -1296,7 +1287,7 @@ end function qmckl_compute_local_energy_f
|
|||||||
#+begin_src c :tangle (eval c_test) :exports none
|
#+begin_src c :tangle (eval c_test) :exports none
|
||||||
// Calculate the Local energy
|
// Calculate the Local energy
|
||||||
|
|
||||||
double local_energy[walk_num];
|
double local_energy[chbrclf_walk_num];
|
||||||
|
|
||||||
rc = qmckl_get_local_energy(context, &(local_energy[0]), walk_num);
|
rc = qmckl_get_local_energy(context, &(local_energy[0]), walk_num);
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
@ -1345,7 +1336,7 @@ qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double * const dri
|
|||||||
rc = qmckl_provide_drift_vector(context);
|
rc = qmckl_provide_drift_vector(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
size_t sze = ctx->electron.walk_num * ctx->electron.num * 3 * sizeof(double);
|
size_t sze = ctx->electron.walk_num * ctx->electron.num * 3 * sizeof(double);
|
||||||
@ -1368,7 +1359,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
|
|||||||
return 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;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if(!(ctx->nucleus.provided)) {
|
if(!(ctx->nucleus.provided)) {
|
||||||
@ -1651,7 +1642,7 @@ end function qmckl_compute_drift_vector_f
|
|||||||
#+begin_src c :tangle (eval c_test) :exports none
|
#+begin_src c :tangle (eval c_test) :exports none
|
||||||
// Calculate the Drift vector
|
// 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]));
|
rc = qmckl_get_drift_vector(context, &(drift_vector[0][0][0]));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
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);
|
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 */
|
/* Allocate memory and zero it */
|
||||||
void * pointer = malloc(info.size);
|
void * pointer = malloc(info.size);
|
||||||
@ -217,7 +217,7 @@ qmckl_exit_code qmckl_free(qmckl_context context, void * const ptr) {
|
|||||||
"NULL pointer");
|
"NULL pointer");
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
|
|
||||||
qmckl_lock(context);
|
qmckl_lock(context);
|
||||||
{
|
{
|
||||||
|
560
org/qmckl_mo.org
560
org/qmckl_mo.org
@ -92,10 +92,12 @@ int main() {
|
|||||||
|
|
||||||
Computed data:
|
Computed data:
|
||||||
|
|
||||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
|-----------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||||
|
| ~mo_value~ | ~[point_num][mo_num]~ | Value of the MOs at point positions |
|
||||||
|
| ~mo_value_date~ | ~uint64_t~ | Late modification date of the value of the MOs at point positions |
|
||||||
| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
|
| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
|
||||||
| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions |
|
| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions |
|
||||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
|-----------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||||
|
|
||||||
** Data structure
|
** Data structure
|
||||||
|
|
||||||
@ -106,7 +108,9 @@ typedef struct qmckl_mo_basis_struct {
|
|||||||
double * restrict coefficient_t;
|
double * restrict coefficient_t;
|
||||||
|
|
||||||
double * restrict mo_vgl;
|
double * restrict mo_vgl;
|
||||||
|
double * restrict mo_value;
|
||||||
uint64_t mo_vgl_date;
|
uint64_t mo_vgl_date;
|
||||||
|
uint64_t mo_value_date;
|
||||||
|
|
||||||
int32_t uninitialized;
|
int32_t uninitialized;
|
||||||
bool provided;
|
bool provided;
|
||||||
@ -131,7 +135,7 @@ qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
ctx->mo_basis.uninitialized = (1 << 2) - 1;
|
ctx->mo_basis.uninitialized = (1 << 2) - 1;
|
||||||
@ -158,10 +162,9 @@ qmckl_get_mo_basis_mo_num (const qmckl_context context,
|
|||||||
QMCKL_INVALID_CONTEXT,
|
QMCKL_INVALID_CONTEXT,
|
||||||
"qmckl_get_mo_basis_mo_num",
|
"qmckl_get_mo_basis_mo_num",
|
||||||
NULL);
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1;
|
int32_t mask = 1;
|
||||||
@ -200,7 +203,7 @@ qmckl_get_mo_basis_coefficient (const qmckl_context context,
|
|||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 1;
|
int32_t mask = 1 << 1;
|
||||||
@ -248,7 +251,7 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
return ctx->mo_basis.provided;
|
return ctx->mo_basis.provided;
|
||||||
@ -257,10 +260,8 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
|
|||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
*** Fortran interfaces
|
*** Fortran interfaces
|
||||||
|
|
||||||
#+begin_src f90 :tangle (eval fh_func) :comments org
|
|
||||||
interface
|
interface
|
||||||
integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
|
integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
|
||||||
mo_num) bind(C)
|
mo_num) bind(C)
|
||||||
@ -280,7 +281,7 @@ interface
|
|||||||
implicit none
|
implicit none
|
||||||
integer (c_int64_t) , intent(in) , value :: context
|
integer (c_int64_t) , intent(in) , value :: context
|
||||||
double precision, intent(out) :: coefficient(*)
|
double precision, intent(out) :: coefficient(*)
|
||||||
integer (c_int64_t) , intent(in) , value :: size_max
|
integer (c_int64_t) , intent(int), value :: size_max
|
||||||
end function qmckl_get_mo_basis_coefficient
|
end function qmckl_get_mo_basis_coefficient
|
||||||
end interface
|
end interface
|
||||||
|
|
||||||
@ -302,7 +303,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|||||||
return 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
|
#+end_src
|
||||||
|
|
||||||
#+NAME:post
|
#+NAME:post
|
||||||
@ -383,7 +384,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
|||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
@ -421,7 +422,464 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
|||||||
|
|
||||||
* Computation
|
* Computation
|
||||||
|
|
||||||
** Computation of MOs
|
** Computation of MOs: values only
|
||||||
|
|
||||||
|
*** Get
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_get_mo_basis_mo_value(qmckl_context context,
|
||||||
|
double* const mo_value,
|
||||||
|
const int64_t size_max);
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_get_mo_basis_mo_value(qmckl_context context,
|
||||||
|
double* const mo_value,
|
||||||
|
const int64_t size_max)
|
||||||
|
{
|
||||||
|
|
||||||
|
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||||
|
return QMCKL_NULL_CONTEXT;
|
||||||
|
}
|
||||||
|
|
||||||
|
qmckl_exit_code rc;
|
||||||
|
|
||||||
|
rc = qmckl_provide_ao_value(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
rc = qmckl_provide_mo_value(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
const int64_t sze = ctx->point.num * ctx->mo_basis.mo_num;
|
||||||
|
if (size_max < sze) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_ARG_3,
|
||||||
|
"qmckl_get_mo_basis_mo_value",
|
||||||
|
"input array too small");
|
||||||
|
}
|
||||||
|
memcpy(mo_value, ctx->mo_basis.mo_value, sze * sizeof(double));
|
||||||
|
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||||
|
interface
|
||||||
|
integer(c_int32_t) function qmckl_get_mo_basis_mo_value (context, &
|
||||||
|
mo_value, size_max) bind(C)
|
||||||
|
use, intrinsic :: iso_c_binding
|
||||||
|
import
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer (c_int64_t) , intent(in) , value :: context
|
||||||
|
double precision, intent(out) :: mo_value(*)
|
||||||
|
integer (c_int64_t) , intent(in) , value :: size_max
|
||||||
|
end function qmckl_get_mo_basis_mo_value
|
||||||
|
end interface
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
Uses the given array to compute the values.
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_get_mo_basis_mo_value_inplace (qmckl_context context,
|
||||||
|
double* const mo_value,
|
||||||
|
const int64_t size_max);
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_get_mo_basis_mo_value_inplace (qmckl_context context,
|
||||||
|
double* const mo_value,
|
||||||
|
const int64_t size_max)
|
||||||
|
{
|
||||||
|
|
||||||
|
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_CONTEXT,
|
||||||
|
"qmckl_get_mo_basis_mo_value",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
|
qmckl_exit_code rc;
|
||||||
|
|
||||||
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
const int64_t sze = ctx->mo_basis.mo_num * ctx->point.num;
|
||||||
|
if (size_max < sze) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_ARG_3,
|
||||||
|
"qmckl_get_mo_basis_mo_value",
|
||||||
|
"input array too small");
|
||||||
|
}
|
||||||
|
|
||||||
|
rc = qmckl_context_touch(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
double* old_array = ctx->mo_basis.mo_value;
|
||||||
|
|
||||||
|
ctx->mo_basis.mo_value = mo_value;
|
||||||
|
|
||||||
|
rc = qmckl_provide_mo_value(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
ctx->mo_basis.mo_value = old_array;
|
||||||
|
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||||
|
interface
|
||||||
|
integer(c_int32_t) function qmckl_get_mo_basis_mo_value_inplace (context, &
|
||||||
|
mo_value, size_max) bind(C)
|
||||||
|
use, intrinsic :: iso_c_binding
|
||||||
|
import
|
||||||
|
implicit none
|
||||||
|
integer (c_int64_t) , intent(in) , value :: context
|
||||||
|
double precision, intent(out) :: mo_value(*)
|
||||||
|
integer (c_int64_t) , intent(in) , value :: size_max
|
||||||
|
end function qmckl_get_mo_basis_mo_value_inplace
|
||||||
|
end interface
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
*** Provide
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||||
|
qmckl_exit_code qmckl_provide_mo_value(qmckl_context context);
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
|
qmckl_exit_code qmckl_provide_mo_value(qmckl_context context)
|
||||||
|
{
|
||||||
|
|
||||||
|
qmckl_exit_code rc;
|
||||||
|
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||||
|
return QMCKL_NULL_CONTEXT;
|
||||||
|
}
|
||||||
|
|
||||||
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
if (!ctx->ao_basis.provided) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_NOT_PROVIDED,
|
||||||
|
"qmckl_ao_basis",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
|
rc = qmckl_provide_ao_value(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_NOT_PROVIDED,
|
||||||
|
"qmckl_ao_value",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
|
if (!ctx->mo_basis.provided) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_NOT_PROVIDED,
|
||||||
|
"qmckl_mo_basis",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Compute if necessary */
|
||||||
|
if (ctx->point.date > ctx->mo_basis.mo_value_date) {
|
||||||
|
|
||||||
|
/* Allocate array */
|
||||||
|
if (ctx->mo_basis.mo_value == NULL) {
|
||||||
|
|
||||||
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
|
mem_info.size = ctx->point.num * ctx->mo_basis.mo_num * sizeof(double);
|
||||||
|
double* mo_value = (double*) qmckl_malloc(context, mem_info);
|
||||||
|
|
||||||
|
if (mo_value == NULL) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_ALLOCATION_FAILED,
|
||||||
|
"qmckl_mo_basis_mo_value",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
ctx->mo_basis.mo_value = mo_value;
|
||||||
|
}
|
||||||
|
|
||||||
|
if (ctx->mo_basis.mo_vgl_date == ctx->point.date) {
|
||||||
|
|
||||||
|
// mo_vgl has been computed at this step: Just copy the data.
|
||||||
|
|
||||||
|
double * v = &(ctx->mo_basis.mo_value[0]);
|
||||||
|
double * vgl = &(ctx->mo_basis.mo_vgl[0]);
|
||||||
|
for (int i=0 ; i<ctx->point.num ; ++i) {
|
||||||
|
for (int k=0 ; k<ctx->mo_basis.mo_num ; ++k) {
|
||||||
|
v[k] = vgl[k];
|
||||||
|
}
|
||||||
|
v += ctx->mo_basis.mo_num;
|
||||||
|
vgl += ctx->mo_basis.mo_num * 5;
|
||||||
|
}
|
||||||
|
|
||||||
|
} else {
|
||||||
|
|
||||||
|
rc = qmckl_compute_mo_basis_mo_value(context,
|
||||||
|
ctx->ao_basis.ao_num,
|
||||||
|
ctx->mo_basis.mo_num,
|
||||||
|
ctx->point.num,
|
||||||
|
ctx->mo_basis.coefficient_t,
|
||||||
|
ctx->ao_basis.ao_value,
|
||||||
|
ctx->mo_basis.mo_value);
|
||||||
|
|
||||||
|
if (rc != QMCKL_SUCCESS) {
|
||||||
|
return rc;
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
ctx->mo_basis.mo_value_date = ctx->date;
|
||||||
|
}
|
||||||
|
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
*** Compute
|
||||||
|
:PROPERTIES:
|
||||||
|
:Name: qmckl_compute_mo_basis_mo_value
|
||||||
|
:CRetType: qmckl_exit_code
|
||||||
|
:FRetType: qmckl_exit_code
|
||||||
|
:END:
|
||||||
|
|
||||||
|
#+NAME: qmckl_mo_basis_mo_value_args
|
||||||
|
| Variable | Type | In/Out | Description |
|
||||||
|
|---------------------+-----------------------------+--------+-------------------------------------------------|
|
||||||
|
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||||
|
| ~ao_num~ | ~int64_t~ | in | Number of AOs |
|
||||||
|
| ~mo_num~ | ~int64_t~ | in | Number of MOs |
|
||||||
|
| ~point_num~ | ~int64_t~ | in | Number of points |
|
||||||
|
| ~coef_normalized_t~ | ~double[mo_num][ao_num]~ | in | Transpose of the AO to MO transformation matrix |
|
||||||
|
| ~ao_value~ | ~double[point_num][ao_num]~ | in | Value of the AOs |
|
||||||
|
| ~mo_value~ | ~double[point_num][mo_num]~ | out | Value of the MOs |
|
||||||
|
|
||||||
|
|
||||||
|
The matrix of AO values is very sparse, so we use a sparse-dense
|
||||||
|
matrix multiplication instead of a dgemm, as exposed in
|
||||||
|
https://dx.doi.org/10.1007/978-3-642-38718-0_14.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||||
|
integer function qmckl_compute_mo_basis_mo_value_doc_f(context, &
|
||||||
|
ao_num, mo_num, point_num, &
|
||||||
|
coef_normalized_t, ao_value, mo_value) &
|
||||||
|
result(info)
|
||||||
|
use qmckl
|
||||||
|
implicit none
|
||||||
|
integer(qmckl_context), intent(in) :: context
|
||||||
|
integer*8 , intent(in) :: ao_num, mo_num
|
||||||
|
integer*8 , intent(in) :: point_num
|
||||||
|
double precision , intent(in) :: ao_value(ao_num,point_num)
|
||||||
|
double precision , intent(in) :: coef_normalized_t(mo_num,ao_num)
|
||||||
|
double precision , intent(out) :: mo_value(mo_num,point_num)
|
||||||
|
integer*8 :: i,j,k
|
||||||
|
double precision :: c1, c2, c3, c4, c5
|
||||||
|
|
||||||
|
integer*8 :: LDA, LDB, LDC
|
||||||
|
|
||||||
|
info = QMCKL_SUCCESS
|
||||||
|
if (.True.) then ! fast algorithm
|
||||||
|
do j=1,point_num
|
||||||
|
mo_value(:,j) = 0.d0
|
||||||
|
do k=1,ao_num
|
||||||
|
if (ao_value(k,j) /= 0.d0) then
|
||||||
|
c1 = ao_value(k,j)
|
||||||
|
do i=1,mo_num
|
||||||
|
mo_value(i,j) = mo_value(i,j) + coef_normalized_t(i,k) * c1
|
||||||
|
end do
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
else ! dgemm
|
||||||
|
|
||||||
|
LDA = size(coef_normalized_t,1)
|
||||||
|
LDB = size(ao_value,1)
|
||||||
|
LDC = size(mo_value,1)
|
||||||
|
|
||||||
|
info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, &
|
||||||
|
coef_normalized_t, LDA, ao_value, LDB, &
|
||||||
|
0.d0, mo_value, LDC)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
end function qmckl_compute_mo_basis_mo_value_doc_f
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value"))
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src c :tangle (eval h_func) :comments org
|
||||||
|
qmckl_exit_code qmckl_compute_mo_basis_mo_value (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t ao_num,
|
||||||
|
const int64_t mo_num,
|
||||||
|
const int64_t point_num,
|
||||||
|
const double* coef_normalized_t,
|
||||||
|
const double* ao_value,
|
||||||
|
double* const mo_value );
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+CALL: generate_c_header(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_doc"))
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src c :tangle (eval h_func) :comments org
|
||||||
|
qmckl_exit_code qmckl_compute_mo_basis_mo_value_doc (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t ao_num,
|
||||||
|
const int64_t mo_num,
|
||||||
|
const int64_t point_num,
|
||||||
|
const double* coef_normalized_t,
|
||||||
|
const double* ao_value,
|
||||||
|
double* const mo_value );
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+CALL: generate_c_interface(table=qmckl_mo_basis_mo_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_value_doc"))
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||||
|
integer(c_int32_t) function qmckl_compute_mo_basis_mo_value_doc &
|
||||||
|
(context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value) &
|
||||||
|
bind(C) result(info)
|
||||||
|
|
||||||
|
use, intrinsic :: iso_c_binding
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer (c_int64_t) , intent(in) , value :: context
|
||||||
|
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||||
|
integer (c_int64_t) , intent(in) , value :: mo_num
|
||||||
|
integer (c_int64_t) , intent(in) , value :: point_num
|
||||||
|
real (c_double ) , intent(in) :: coef_normalized_t(ao_num,mo_num)
|
||||||
|
real (c_double ) , intent(in) :: ao_value(ao_num,point_num)
|
||||||
|
real (c_double ) , intent(out) :: mo_value(mo_num,point_num)
|
||||||
|
|
||||||
|
integer(c_int32_t), external :: qmckl_compute_mo_basis_mo_value_doc_f
|
||||||
|
info = qmckl_compute_mo_basis_mo_value_doc_f &
|
||||||
|
(context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value)
|
||||||
|
|
||||||
|
end function qmckl_compute_mo_basis_mo_value_doc
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :tangle (eval c) :comments org
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_compute_mo_basis_mo_value (const qmckl_context context,
|
||||||
|
const int64_t ao_num,
|
||||||
|
const int64_t mo_num,
|
||||||
|
const int64_t point_num,
|
||||||
|
const double* coef_normalized_t,
|
||||||
|
const double* ao_value,
|
||||||
|
double* const mo_value )
|
||||||
|
{
|
||||||
|
#ifdef HAVE_HPC
|
||||||
|
return qmckl_compute_mo_basis_mo_value_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
|
||||||
|
#else
|
||||||
|
return qmckl_compute_mo_basis_mo_value_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
|
||||||
|
#endif
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
*** HPC version
|
||||||
|
|
||||||
|
|
||||||
|
#+begin_src c :tangle (eval h_func) :comments org
|
||||||
|
#ifdef HAVE_HPC
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
|
||||||
|
const int64_t ao_num,
|
||||||
|
const int64_t mo_num,
|
||||||
|
const int64_t point_num,
|
||||||
|
const double* coef_normalized_t,
|
||||||
|
const double* ao_value,
|
||||||
|
double* const mo_value );
|
||||||
|
#endif
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :tangle (eval c) :comments org
|
||||||
|
#ifdef HAVE_HPC
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
|
||||||
|
const int64_t ao_num,
|
||||||
|
const int64_t mo_num,
|
||||||
|
const int64_t point_num,
|
||||||
|
const double* restrict coef_normalized_t,
|
||||||
|
const double* restrict ao_value,
|
||||||
|
double* restrict const mo_value )
|
||||||
|
{
|
||||||
|
assert (context != QMCKL_NULL_CONTEXT);
|
||||||
|
|
||||||
|
#ifdef HAVE_OPENMP
|
||||||
|
#pragma omp parallel for
|
||||||
|
#endif
|
||||||
|
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
|
||||||
|
double* restrict const vgl1 = &(mo_value[ipoint*mo_num]);
|
||||||
|
const double* restrict avgl1 = &(ao_value[ipoint*ao_num]);
|
||||||
|
|
||||||
|
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||||
|
vgl1[i] = 0.;
|
||||||
|
}
|
||||||
|
|
||||||
|
int64_t nidx=0;
|
||||||
|
int64_t idx[ao_num];
|
||||||
|
double av1[ao_num];
|
||||||
|
for (int64_t k=0 ; k<ao_num ; ++k) {
|
||||||
|
if (avgl1[k] != 0.) {
|
||||||
|
idx[nidx] = k;
|
||||||
|
av1[nidx] = avgl1[k];
|
||||||
|
++nidx;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
int64_t n;
|
||||||
|
|
||||||
|
for (n=0 ; n < nidx-4 ; n+=4) {
|
||||||
|
const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num;
|
||||||
|
const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
|
||||||
|
const double* restrict ck3 = coef_normalized_t + idx[n+2]*mo_num;
|
||||||
|
const double* restrict ck4 = coef_normalized_t + idx[n+3]*mo_num;
|
||||||
|
|
||||||
|
const double a11 = av1[n ];
|
||||||
|
const double a21 = av1[n+1];
|
||||||
|
const double a31 = av1[n+2];
|
||||||
|
const double a41 = av1[n+3];
|
||||||
|
|
||||||
|
#ifdef HAVE_OPENMP
|
||||||
|
#pragma omp simd
|
||||||
|
#endif
|
||||||
|
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||||
|
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
const int64_t n0 = n < 0 ? 0 : 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];
|
||||||
|
|
||||||
|
#ifdef HAVE_OPENMP
|
||||||
|
#pragma omp simd
|
||||||
|
#endif
|
||||||
|
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||||
|
vgl1[i] += ck[i] * a1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#endif
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
** Computation of MOs: values, gradient, Laplacian
|
||||||
|
|
||||||
*** Get
|
*** Get
|
||||||
|
|
||||||
@ -451,7 +909,7 @@ qmckl_get_mo_basis_mo_vgl(qmckl_context context,
|
|||||||
rc = qmckl_provide_mo_vgl(context);
|
rc = qmckl_provide_mo_vgl(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
const int64_t sze = ctx->point.num * 5 * ctx->mo_basis.mo_num;
|
const int64_t sze = ctx->point.num * 5 * ctx->mo_basis.mo_num;
|
||||||
@ -507,7 +965,7 @@ qmckl_get_mo_basis_mo_vgl_inplace (qmckl_context context,
|
|||||||
|
|
||||||
qmckl_exit_code rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
const int64_t sze = ctx->mo_basis.mo_num * 5 * ctx->point.num;
|
const int64_t sze = ctx->mo_basis.mo_num * 5 * ctx->point.num;
|
||||||
@ -563,7 +1021,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
|||||||
return 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;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!ctx->ao_basis.provided) {
|
if (!ctx->ao_basis.provided) {
|
||||||
@ -666,6 +1124,10 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
|
|||||||
integer*8 :: i,j,k
|
integer*8 :: i,j,k
|
||||||
double precision :: c1, c2, c3, c4, c5
|
double precision :: c1, c2, c3, c4, c5
|
||||||
|
|
||||||
|
integer*8 :: LDA, LDB, LDC
|
||||||
|
|
||||||
|
info = QMCKL_SUCCESS
|
||||||
|
if (.True.) then ! fast algorithm
|
||||||
do j=1,point_num
|
do j=1,point_num
|
||||||
mo_vgl(:,:,j) = 0.d0
|
mo_vgl(:,:,j) = 0.d0
|
||||||
do k=1,ao_num
|
do k=1,ao_num
|
||||||
@ -686,6 +1148,18 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
|
|||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
else ! dgemm
|
||||||
|
|
||||||
|
LDA = size(coef_normalized_t,1)
|
||||||
|
LDB = size(ao_vgl,1)
|
||||||
|
LDC = size(mo_vgl,1)
|
||||||
|
|
||||||
|
info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num*1_8, 1.d0, &
|
||||||
|
coef_normalized_t, LDA, ao_vgl, LDB, &
|
||||||
|
0.d0, mo_vgl, LDC)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
end function qmckl_compute_mo_basis_mo_vgl_doc_f
|
end function qmckl_compute_mo_basis_mo_vgl_doc_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
@ -761,7 +1235,6 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
|
|||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
*** HPC version
|
*** HPC version
|
||||||
|
|
||||||
|
|
||||||
@ -789,16 +1262,19 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
|||||||
const double* restrict ao_vgl,
|
const double* restrict ao_vgl,
|
||||||
double* restrict const mo_vgl )
|
double* restrict const mo_vgl )
|
||||||
{
|
{
|
||||||
|
assert (context != QMCKL_NULL_CONTEXT);
|
||||||
|
|
||||||
#ifdef HAVE_OPENMP
|
#ifdef HAVE_OPENMP
|
||||||
#pragma omp parallel for
|
#pragma omp parallel for
|
||||||
#endif
|
#endif
|
||||||
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
|
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
|
||||||
double* restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]);
|
double* restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]);
|
||||||
const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
|
|
||||||
double* restrict const vgl2 = vgl1 + mo_num;
|
double* restrict const vgl2 = vgl1 + mo_num;
|
||||||
double* restrict const vgl3 = vgl1 + (mo_num << 1);
|
double* restrict const vgl3 = vgl1 + (mo_num << 1);
|
||||||
double* restrict const vgl4 = vgl1 + (mo_num << 1) + mo_num;
|
double* restrict const vgl4 = vgl1 + (mo_num << 1) + mo_num;
|
||||||
double* restrict const vgl5 = vgl1 + (mo_num << 2);
|
double* restrict const vgl5 = vgl1 + (mo_num << 2);
|
||||||
|
|
||||||
|
const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
|
||||||
const double* restrict avgl2 = avgl1 + ao_num;
|
const double* restrict avgl2 = avgl1 + ao_num;
|
||||||
const double* restrict avgl3 = avgl1 + (ao_num << 1);
|
const double* restrict avgl3 = avgl1 + (ao_num << 1);
|
||||||
const double* restrict avgl4 = avgl1 + (ao_num << 1) + ao_num;
|
const double* restrict avgl4 = avgl1 + (ao_num << 1) + ao_num;
|
||||||
@ -820,7 +1296,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
|||||||
double av4[ao_num];
|
double av4[ao_num];
|
||||||
double av5[ao_num];
|
double av5[ao_num];
|
||||||
for (int64_t k=0 ; k<ao_num ; ++k) {
|
for (int64_t k=0 ; k<ao_num ; ++k) {
|
||||||
const double* restrict ck1 = coef_normalized_t + k*mo_num;
|
|
||||||
if (avgl1[k] != 0.) {
|
if (avgl1[k] != 0.) {
|
||||||
idx[nidx] = k;
|
idx[nidx] = k;
|
||||||
av1[nidx] = avgl1[k];
|
av1[nidx] = avgl1[k];
|
||||||
@ -833,8 +1308,8 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
|||||||
}
|
}
|
||||||
|
|
||||||
int64_t n;
|
int64_t n;
|
||||||
|
|
||||||
for (n=0 ; n < nidx-4 ; n+=4) {
|
for (n=0 ; n < nidx-4 ; n+=4) {
|
||||||
int64_t k = idx[n];
|
|
||||||
const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num;
|
const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num;
|
||||||
const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
|
const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
|
||||||
const double* restrict ck3 = coef_normalized_t + idx[n+2]*mo_num;
|
const double* restrict ck3 = coef_normalized_t + idx[n+2]*mo_num;
|
||||||
@ -877,15 +1352,14 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
|||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
int64_t n0 = nidx-4;
|
const int64_t n0 = n < 0 ? 0 : n;
|
||||||
n0 = n0 < 0 ? 0 : n0;
|
for (int64_t m=n0 ; m < nidx ; m+=1) {
|
||||||
for (int64_t n=n0 ; n < nidx ; n+=1) {
|
const double* restrict ck = coef_normalized_t + idx[m]*mo_num;
|
||||||
const double* restrict ck = coef_normalized_t + idx[n]*mo_num;
|
const double a1 = av1[m];
|
||||||
const double a1 = av1[n];
|
const double a2 = av2[m];
|
||||||
const double a2 = av2[n];
|
const double a3 = av3[m];
|
||||||
const double a3 = av3[n];
|
const double a4 = av4[m];
|
||||||
const double a4 = av4[n];
|
const double a5 = av5[m];
|
||||||
const double a5 = av5[n];
|
|
||||||
|
|
||||||
#ifdef HAVE_OPENMP
|
#ifdef HAVE_OPENMP
|
||||||
#pragma omp simd
|
#pragma omp simd
|
||||||
@ -904,7 +1378,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
|
|||||||
#endif
|
#endif
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Test
|
** Test
|
||||||
|
|
||||||
#+begin_src python :results output :exports none
|
#+begin_src python :results output :exports none
|
||||||
import numpy as np
|
import numpy as np
|
||||||
@ -1093,10 +1567,36 @@ assert (rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
assert(qmckl_mo_basis_provided(context));
|
assert(qmckl_mo_basis_provided(context));
|
||||||
|
|
||||||
|
rc = qmckl_context_touch(context);
|
||||||
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
double mo_value[walk_num*elec_num][chbrclf_mo_num];
|
||||||
|
rc = qmckl_get_mo_basis_mo_value(context, &(mo_value[0][0]), walk_num*elec_num*chbrclf_mo_num);
|
||||||
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num];
|
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num];
|
||||||
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), walk_num*elec_num*5*chbrclf_mo_num);
|
rc = qmckl_get_mo_basis_mo_vgl(context, &(mo_vgl[0][0][0]), walk_num*elec_num*5*chbrclf_mo_num);
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
for (int i=0 ; i< walk_num*elec_num; ++i) {
|
||||||
|
for (int k=0 ; k< chbrclf_mo_num ; ++k) {
|
||||||
|
assert(fabs(mo_vgl[i][0][k] - mo_value[i][k]) < 1.e-12) ;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
rc = qmckl_context_touch(context);
|
||||||
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
rc = qmckl_get_mo_basis_mo_value(context, &(mo_value[0][0]), walk_num*elec_num*chbrclf_mo_num);
|
||||||
|
assert (rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
for (int i=0 ; i< walk_num*elec_num; ++i) {
|
||||||
|
for (int k=0 ; k< chbrclf_mo_num ; ++k) {
|
||||||
|
assert(fabs(mo_vgl[i][0][k] - mo_value[i][k]) < 1.e-12) ;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
// Test overlap of MO
|
// Test overlap of MO
|
||||||
//double point_x[10];
|
//double point_x[10];
|
||||||
//double point_y[10];
|
//double point_y[10];
|
||||||
|
@ -125,7 +125,7 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
ctx->nucleus.uninitialized = (1 << 3) - 1;
|
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");
|
"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 != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 0;
|
int32_t mask = 1 << 0;
|
||||||
@ -226,7 +226,7 @@ qmckl_get_nucleus_charge (const qmckl_context context,
|
|||||||
"charge is a null pointer");
|
"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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 1;
|
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");
|
"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 != NULL);
|
||||||
|
|
||||||
assert (ctx->nucleus.rescale_factor_kappa > 0.0);
|
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");
|
"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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int32_t mask = 1 << 2;
|
int32_t mask = 1 << 2;
|
||||||
@ -410,7 +410,7 @@ bool qmckl_nucleus_provided(const qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
return ctx->nucleus.provided;
|
return ctx->nucleus.provided;
|
||||||
@ -425,7 +425,7 @@ if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|||||||
return 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
|
#+end_src
|
||||||
|
|
||||||
#+NAME:post2
|
#+NAME:post2
|
||||||
@ -672,7 +672,6 @@ end interface
|
|||||||
** Test
|
** Test
|
||||||
|
|
||||||
#+begin_src c :tangle (eval c_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_charge = chbrclf_charge;
|
||||||
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
||||||
const double nucl_rescale_factor_kappa = 2.0;
|
const double nucl_rescale_factor_kappa = 2.0;
|
||||||
@ -688,13 +687,13 @@ rc = qmckl_get_nucleus_num (context, &n);
|
|||||||
assert(rc == QMCKL_NOT_PROVIDED);
|
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(rc == QMCKL_SUCCESS);
|
||||||
assert(!qmckl_nucleus_provided(context));
|
assert(!qmckl_nucleus_provided(context));
|
||||||
|
|
||||||
rc = qmckl_get_nucleus_num (context, &n);
|
rc = qmckl_get_nucleus_num (context, &n);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
assert(n == nucl_num);
|
assert(n == chbrclf_nucl_num);
|
||||||
|
|
||||||
double k;
|
double k;
|
||||||
rc = qmckl_get_nucleus_rescale_factor (context, &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(rc == QMCKL_SUCCESS);
|
||||||
assert(k == nucl_rescale_factor_kappa);
|
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);
|
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(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
assert(!qmckl_nucleus_provided(context));
|
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);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
for (size_t k=0 ; k<3 ; ++k) {
|
for (size_t k=0 ; k<3 ; ++k) {
|
||||||
for (int64_t i=0 ; i<nucl_num ; ++i) {
|
for (int64_t i=0 ; i<chbrclf_nucl_num ; ++i) {
|
||||||
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
|
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);
|
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] );
|
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);
|
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);
|
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);
|
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( nucl_charge[i] == nucl_charge2[i] );
|
||||||
}
|
}
|
||||||
assert(qmckl_nucleus_provided(context));
|
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);
|
qmckl_exit_code rc = qmckl_provide_nn_distance(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
const int64_t sze = ctx->nucleus.num * ctx->nucleus.num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
||||||
@ -940,10 +939,10 @@ qmckl_exit_code qmckl_compute_nn_distance (
|
|||||||
|
|
||||||
assert(qmckl_nucleus_provided(context));
|
assert(qmckl_nucleus_provided(context));
|
||||||
|
|
||||||
double distance[nucl_num*nucl_num];
|
double distance[chbrclf_nucl_num*chbrclf_nucl_num];
|
||||||
rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_nucl_num);
|
||||||
assert(distance[0] == 0.);
|
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);
|
assert(fabs(distance[1]-2.070304721365169) < 1.e-12);
|
||||||
|
|
||||||
#+end_src
|
#+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);
|
qmckl_exit_code rc = qmckl_provide_nn_distance_rescaled(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
const int64_t sze = ctx->nucleus.num * ctx->nucleus.num;
|
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;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
|
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);
|
qmckl_exit_code rc = qmckl_provide_nucleus_repulsion(context);
|
||||||
if (rc != QMCKL_SUCCESS) return rc;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
*energy = ctx->nucleus.repulsion;
|
*energy = ctx->nucleus.repulsion;
|
||||||
@ -1203,7 +1202,7 @@ qmckl_exit_code qmckl_provide_nucleus_repulsion(qmckl_context context)
|
|||||||
return (char) 0;
|
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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
qmckl_exit_code rc;
|
qmckl_exit_code rc;
|
||||||
|
@ -141,7 +141,7 @@ qmckl_exit_code qmckl_set_numprec_precision(const qmckl_context context, const i
|
|||||||
"precision > 53");
|
"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 */
|
/* This should be always true because the context is valid */
|
||||||
assert (ctx != NULL);
|
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;
|
return ctx->numprec.precision;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -232,7 +232,7 @@ qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int r
|
|||||||
"range > 11");
|
"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 */
|
/* This should be always true because the context is valid */
|
||||||
assert (ctx != NULL);
|
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;
|
return ctx->numprec.range;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
@ -81,7 +81,7 @@ int main() {
|
|||||||
|----------+----------------+-------------------------------------------|
|
|----------+----------------+-------------------------------------------|
|
||||||
| ~num~ | ~int64_t~ | Total number of points |
|
| ~num~ | ~int64_t~ | Total number of points |
|
||||||
| ~date~ | ~uint64_t~ | Last modification date of the coordinates |
|
| ~date~ | ~uint64_t~ | Last modification date of the coordinates |
|
||||||
| ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix3 |
|
| ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix |
|
||||||
|
|
||||||
We consider that the matrix is stored 'transposed' and 'normal'
|
We consider that the matrix is stored 'transposed' and 'normal'
|
||||||
corresponds to the 3 \times ~num~ matrix.
|
corresponds to the 3 \times ~num~ matrix.
|
||||||
@ -108,7 +108,7 @@ qmckl_exit_code qmckl_init_point(qmckl_context context) {
|
|||||||
return false;
|
return false;
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
memset(&(ctx->point), 0, sizeof(qmckl_point_struct));
|
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");
|
"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 != NULL);
|
||||||
|
|
||||||
assert (ctx->point.num >= (int64_t) 0);
|
assert (ctx->point.num >= (int64_t) 0);
|
||||||
@ -202,7 +202,7 @@ qmckl_get_point(const qmckl_context context,
|
|||||||
"coord is a null pointer");
|
"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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
int64_t point_num = ctx->point.num;
|
int64_t point_num = ctx->point.num;
|
||||||
@ -295,7 +295,7 @@ qmckl_set_point (qmckl_context context,
|
|||||||
"coord is a NULL pointer");
|
"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);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
qmckl_exit_code rc;
|
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);
|
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
|
if (rc != 0) { // Send the entire block to slagel_splitting
|
||||||
uint64_t l = 0;
|
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);
|
breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant);
|
||||||
later = later + l;
|
later = later + l;
|
||||||
}
|
}
|
||||||
|
Loading…
Reference in New Issue
Block a user