TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Code Issues Projects Releases Wiki Activity

Fixed memory lead in malloc caught by valgrind. #22

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-07-06 19:49:22 +05:30
parent 9df44ee026
commit 4c20982d6f
1 changed files with 3 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
org/qmckl_jastrow.org
View File

@ -2492,7 +2492,7 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context)
if (ctx->jastrow.factor_en_deriv_e == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.walk_num * sizeof(double);
mem_info.size = ctx->electron.walk_num * 4 * ctx->electron.num * sizeof(double);
double* factor_en_deriv_e = (double*) qmckl_malloc(context, mem_info);
if (factor_en_deriv_e == NULL) {
@ -2816,10 +2816,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
// calculate factor_en_deriv_e
double factor_en_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
// calculate factor_en
// check factor_en_deriv_e
assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][1][0]+0.23301394780804574) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);