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Fixed memory leak in een_rescaled_e_ij

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This commit is contained in:
Anthony Scemama 2023-01-26 17:49:24 +01:00
parent ebed18a205
commit 8a0a7585f9
1 changed files with 19 additions and 14 deletions
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org/qmckl_jastrow.org
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@ -4843,8 +4843,6 @@ integer function qmckl_compute_een_rescaled_e_doc_f( &
double precision :: x double precision :: x
integer*8 :: i, j, k, l, nw integer*8 :: i, j, k, l, nw
allocate(een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1))
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then if (context == QMCKL_NULL_CONTEXT) then
@ -4867,6 +4865,8 @@ integer function qmckl_compute_een_rescaled_e_doc_f( &
return return
endif endif
allocate(een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1))
! Prepare table of exponentiated distances raised to appropriate power ! Prepare table of exponentiated distances raised to appropriate power
een_rescaled_e = 0.0d0 een_rescaled_e = 0.0d0
do nw = 1, walk_num do nw = 1, walk_num
@ -4965,18 +4965,6 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
const double* ee_distance, const double* ee_distance,
double* const een_rescaled_e ) { double* const een_rescaled_e ) {
double *een_rescaled_e_ij;
double x;
const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2;
const int64_t len_een_ij = elec_pairs * (cord_num + 1);
int64_t k;
// number of element for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1]
// probably in C is better [cord+1, Ne*(Ne-1)/2]
//elec_pairs = (elec_num * (elec_num - 1)) / 2;
//len_een_ij = elec_pairs * (cord_num + 1);
een_rescaled_e_ij = (double *) malloc (len_een_ij * sizeof(double));
if (context == QMCKL_NULL_CONTEXT) { if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT; return QMCKL_INVALID_CONTEXT;
} }
@ -5000,6 +4988,23 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
een_rescaled_e[kk]= 0.0; een_rescaled_e[kk]= 0.0;
} }
double x;
const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2;
const int64_t len_een_ij = elec_pairs * (cord_num + 1);
int64_t k;
// number of elements for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1]
// probably in C is better [cord+1, Ne*(Ne-1)/2]
// elec_pairs = (elec_num * (elec_num - 1)) / 2;
// len_een_ij = elec_pairs * (cord_num + 1);
double* een_rescaled_e_ij = (double *) malloc (len_een_ij * sizeof(double));
if (een_rescaled_e_ij == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_compute_een_rescaled_e_hpc",
NULL);
}
/* /*
for (int nw = 0; nw < walk_num; ++nw) { for (int nw = 0; nw < walk_num; ++nw) {
for (int l = 0; l < (cord_num + 1); ++l) { for (int l = 0; l < (cord_num + 1); ++l) {