1
0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00

Merge olympe2:qmckl

This commit is contained in:
Anthony Scemama 2023-09-14 11:01:13 +02:00
commit 42222f73a5
5 changed files with 110 additions and 32 deletions

View File

@ -246,6 +246,105 @@ int simd=1;
AC_MSG_RESULT([$SIMD_LENGTH]) AC_MSG_RESULT([$SIMD_LENGTH])
AC_DEFINE_UNQUOTED([SIMD_LENGTH], [$SIMD_LENGTH], [Length of SIMD vectors]) AC_DEFINE_UNQUOTED([SIMD_LENGTH], [$SIMD_LENGTH], [Length of SIMD vectors])
# Checking IVDEP
ivdep=""
AC_MSG_CHECKING([for ivdep pragma])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
#include <stdio.h>
]], [[
int main() {
#pragma ivdep
for (int i = 0; i < 10; ++i) {
printf("Testing: %d\n", i);
}
return 0;
}
]])],
[ivdep='_Pragma("ivdep")'], [
])
AS_IF([test "x$ivdep" = "x"], [
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
#include <stdio.h>
]], [[
int main() {
#pragma clang loop vectorize(enable)
for (int i = 0; i < 10; ++i) {
printf("Testing: %d\n", i);
}
return 0;
}
]])],
[ivdep='_Pragma("clang loop vectorize(enable)")'], [
])
])
AS_IF([test "x$ivdep" = "x"], [
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
#include <stdio.h>
]], [[
int main() {
#pragma GCC ivdep
for (int i = 0; i < 10; ++i) {
printf("Testing: %d\n", i);
}
return 0;
}
]])],
[ivdep='_Pragma("GCC ivdep")'], [
])
])
AC_DEFINE_UNQUOTED([IVDEP], [$ivdep], [IVDEP pragma])
AS_IF([test "x$ivdep" = "x"], [
ivdep="no"
])
AC_MSG_RESULT([$ivdep])
# Checking ALIGNED
AC_MSG_CHECKING([for aligned_alloc])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
]], [[
int main() {
void * pointer = aligned_alloc(64, 100);
free(pointer);
return 0;
}
]])],
[have_aligned_alloc=yes], [have_aligned_alloc=no
])
AS_IF([test "x$have_aligned_alloc" = "xyes"], [
AC_DEFINE([HAVE_ALIGNED_ALLOC], [1], [Define to 1 if you have the aligned_alloc function.])
])
AC_MSG_RESULT([$have_aligned_alloc])
aligned=""
AC_MSG_CHECKING([for vector aligned pragma])
AC_COMPILE_IFELSE([AC_LANG_PROGRAM([[
]], [[
int main() {
double __attribute__((aligned(8))) a[10] ;
#pragma vector aligned
for (int i = 0; i < 10; ++i) {
a[i] = (double) i;
}
return 0;
}
]])],
[aligned='_Pragma("vector aligned")'], [
])
AS_IF([test "x$have_aligned_alloc" = "xno"], [
aligned=""
])
AC_DEFINE_UNQUOTED([ALIGNED], [$aligned], [VECTOR ALIGNED pragma])
AS_IF([test "x$aligned" = "x"], [
aligned="no"
])
AC_MSG_RESULT([$aligned])
# QMCKLDGEMM # QMCKLDGEMM

View File

@ -3846,7 +3846,7 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num; int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3); rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
@ -4261,7 +4261,7 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num; int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3); rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
@ -6310,7 +6310,7 @@ double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num; int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3); rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
@ -7261,7 +7261,7 @@ double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
const int64_t point_num = elec_num; int64_t point_num = elec_num;
rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3); rc = qmckl_set_point(context, 'N', point_num, elec_coord, point_num*3);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);

View File

@ -125,11 +125,10 @@ void* qmckl_malloc(qmckl_context context,
~qmckl_context~. ~qmckl_context~.
4. The function then allocates memory: 4. The function then allocates memory:
If the ~HAVE_HPC~ macro is defined, the memory allocation is done using If the ~HAVE_HPC~ and ~HAVE_ALIGNED_ALLOC~ macros are defined, the memory
the ~aligned_alloc~ function with a 64-byte alignment, rounding up the allocation is done using the ~aligned_alloc~ function with a 64-byte alignment,
requested size to the nearest multiple of 64 bytes. If the ~HAVE_HPC~ rounding up the requested size to the nearest multiple of 64 bytes. Else, the
macro is not defined, the memory allocation is done using the standard memory allocation is done using the standard ~malloc~ function.
~malloc~ function.
5 If the allocation fails, the function returns ~NULL~. 5 If the allocation fails, the function returns ~NULL~.
@ -154,7 +153,7 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
qmckl_context_struct* const ctx = (qmckl_context_struct*) context; qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
/* Allocate memory and zero it */ /* Allocate memory and zero it */
#ifdef HAVE_HPC #if defined(HAVE_HPC) && defined(HAVE_ALIGNED_ALLOC)
assert( ((info.size+64) >> 6) << 6 >= info.size ); assert( ((info.size+64) >> 6) << 6 >= info.size );
void * pointer = aligned_alloc(64, ((info.size+64) >> 6) << 6 ); void * pointer = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
#else #else

View File

@ -255,7 +255,6 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
<<post>> <<post>>
return QMCKL_SUCCESS;
} }
#+end_src #+end_src
@ -1087,7 +1086,6 @@ qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context)
} else { } else {
rc = qmckl_provide_en_distance(context); rc = qmckl_provide_en_distance(context);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc;
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_provide_mo_basis_mo_value", "qmckl_provide_mo_basis_mo_value",
@ -2812,11 +2810,11 @@ print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
int64_t elec_up_num = chbrclf_elec_up_num; int64_t elec_up_num = chbrclf_elec_up_num;
int64_t elec_dn_num = chbrclf_elec_dn_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; 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 int64_t point_num = walk_num*elec_num; int64_t point_num = walk_num*elec_num;
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num); rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);

View File

@ -348,22 +348,6 @@ Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
#include "assert.h" #include "assert.h"
#include "stdio.h" #include "stdio.h"
// Order important because
// __GNUC__ also set in ICC, ICX and CLANG
// __clang__ also set in ICX
#if defined(__INTEL_COMPILER)
#define IVDEP _Pragma("ivdep")
#define ALIGNED _Pragma("vector aligned")
#elif defined(__INTEL_LLVM_COMPILER)
#define IVDEP _Pragma("ivdep")
#define ALIGNED _Pragma("vector aligned")
#elif defined(__clang__)
#define IVDEP _Pragma("clang loop vectorize(enable)")
#define ALIGNED
#elif defined(__GNUC__)
#define IVDEP _Pragma("GCC ivdep")
#define ALIGNED
#endif
#+end_src #+end_src
~qmckl_sm_naive_hpc~ is a high performance variation of ~qmckl_sm_naive_hpc~ is a high performance variation of
@ -1240,7 +1224,6 @@ case {Dim}: {
later_index, later_index,
later, later,
determinant); determinant);
break;
}""" }"""
result = [] result = []
for Dim in <<kernel_generator_range>>: for Dim in <<kernel_generator_range>>:
@ -3078,7 +3061,6 @@ qmckl_exit_code qmckl_sm_splitting(
determinant); determinant);
#endif #endif
return QMCKL_SUCCESS;
} }
#+end_src #+end_src