TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-18 08:53:47 +02:00
Code Issues Projects Releases Wiki Activity

Added getter for determinant of psi. #41

Browse Source
This commit is contained in:
v1j4y 2021-10-27 14:00:04 +02:00
parent 466bd8c171
commit 1d9d6b0f65
1 changed files with 60 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

60
org/qmckl_determinant.org
View File

@ -1317,6 +1317,8 @@ qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* co
qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double* const det_inv_matrix_beta);
qmckl_exit_code qmckl_get_det_adj_matrix_alpha(qmckl_context context, double* const det_adj_matrix_alpha);
qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double* const det_adj_matrix_beta);
qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double* const det_adj_matrix_alpha);
qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double* const det_adj_matrix_beta);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
@ -1433,6 +1435,64 @@ qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double * co
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
memcpy(det_adj_matrix_beta, ctx->det.det_adj_matrix_beta, sze * sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double * const det_value_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_ao_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_mo_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_vgl_alpha(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_inv_matrix_alpha(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num;
memcpy(det_value_alpha, ctx->det.det_value_alpha, sze * sizeof(double));
return QMCKL_SUCCESS;
}
qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double * const det_value_beta) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_ao_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_mo_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_vgl_beta(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_inv_matrix_beta(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num;
memcpy(det_value_beta, ctx->det.det_value_beta, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src