diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 805cf34..6b8c43f 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -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