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Fixed bug in size of mo_index list. #41

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v1j4y 2021-10-12 13:21:47 +02:00
parent 2cf5366108
commit b53b4afeab
1 changed files with 20 additions and 9 deletions
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29
org/qmckl_determinant.org
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@ -424,7 +424,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, con
} }
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * sizeof(int64_t); mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * ctx->electron.up_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) { if (new_array == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -455,7 +455,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, cons
} }
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * sizeof(int64_t); mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * ctx->electron.down_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) { if (new_array == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -1175,11 +1175,16 @@ assert (rc == QMCKL_SUCCESS);
const int64_t det_num_alpha = 1; const int64_t det_num_alpha = 1;
const int64_t det_num_beta = 1; const int64_t det_num_beta = 1;
int64_t mo_index_alpha[1]; int64_t mo_index_alpha[1][walk_num][elec_up_num];
int64_t mo_index_beta[1]; int64_t mo_index_beta[1][walk_num][elec_dn_num];
mo_index_alpha[0] = 1; int i, j;
mo_index_beta[0] = 2; for(i = 0; i < walk_num; ++i)
for(j = 0; j < elec_up_num; ++j)
mo_index_alpha[0][i][j] = 1;
for(i = 0; i < walk_num; ++i)
for(j = 0; j < elec_up_num; ++j)
mo_index_beta[0][i][j] = 1;
rc = qmckl_set_determinant_type (context, typ); rc = qmckl_set_determinant_type (context, typ);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
@ -1193,12 +1198,18 @@ assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_det_num_beta (context, det_num_beta); rc = qmckl_set_determinant_det_num_beta (context, det_num_beta);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0])); rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0])); rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
// Get alpha determinant
double det_vgl_alpha[1][walk_num][5][elec_up_num][elec_up_num];
rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
assert (rc == QMCKL_SUCCESS);
} }
@ -1473,7 +1484,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Compute alpha *** Compute alpha
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_det_inv_matrix_alpha :Name: qmckl_compute_det_inv_matrix_alpha