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Working on calculation of inverse. #41

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v1j4y 2021-10-05 13:26:55 +02:00
parent bb21cbed69
commit d416c5dd77
1 changed files with 13 additions and 13 deletions
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26
org/qmckl_determinant.org
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@ -287,7 +287,7 @@ ctx->det.uninitialized &= ~mask;
ctx->det.provided = (ctx->det.uninitialized == 0); ctx->det.provided = (ctx->det.uninitialized == 0);
if (ctx->det.provided) { if (ctx->det.provided) {
//qmckl_exit_code rc_ = qmckl_finalize_determinant(context); //qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
if (rc_ != QMCKL_SUCCESS) return rc_; //if (rc_ != QMCKL_SUCCESS) return rc_;
} }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -441,13 +441,13 @@ qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double
rc = qmckl_provide_det_vgl(context); rc = qmckl_provide_det_vgl(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_inv_list(context); rc = qmckl_provide_det_inv_matrix(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->fermi_num; size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num;
memcpy(det_inv_list, ctx->det.det_vgl, sze * sizeof(double)); memcpy(det_inv_list, ctx->det.det_vgl, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -466,11 +466,11 @@ qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double
*** Provide *** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det(qmckl_context context); qmckl_exit_code qmckl_provide_det_vgl(qmckl_context context);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det(qmckl_context context) { qmckl_exit_code qmckl_provide_det_vgl(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
@ -515,7 +515,7 @@ qmckl_exit_code qmckl_provide_det(qmckl_context context) {
} }
/* Compute if necessary */ /* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->det.det_date) { if (ctx->electron.coord_new_date > ctx->det.det_vgl_date) {
/* Allocate array */ /* Allocate array */
if (ctx->det.det_vgl == NULL) { if (ctx->det.det_vgl == NULL) {
@ -714,7 +714,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double * const d
assert (ctx != NULL); assert (ctx != NULL);
size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num; size_t sze = ctx->det.det_num * ctx->det.walk_num * ctx->det.fermi_num * ctx->det.fermi_num;
memcpy(det_inv_matrix, ctx->det.det_inv_matrix, sze * sizeof(double)); memcpy(det_inv_matrix, ctx->det.det_inv_matrix_list, sze * sizeof(double));
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -726,7 +726,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix(qmckl_context context, double * const d
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_get_det_inv_matrix ( qmckl_exit_code qmckl_compute_get_det_inv_matrix (
const qmckl_context context, const qmckl_context context,
double* const det_vgl ); double* const det_inv_matrix_list );
#+end_src #+end_src
*** Provide *** Provide
@ -789,12 +789,12 @@ qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context) {
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 * mem_info.size = ctx->det.walk_num * ctx->det.det_num *
ctx->det.fermi_num * ctx->det.fermi_num * sizeof(double); ctx->det.fermi_num * ctx->det.fermi_num * sizeof(double);
double* det_vgl = (double*) qmckl_malloc(context, mem_info); double* det_inv_matrix_list = (double*) qmckl_malloc(context, mem_info);
if (det_vgl == NULL) { if (det_inv_matrix_list == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED, QMCKL_ALLOCATION_FAILED,
"qmckl_det_vgl", "qmckl_det_inv_matrix_list",
NULL); NULL);
} }
ctx->det.det_inv_matrix_list = det_inv_matrix_list; ctx->det.det_inv_matrix_list = det_inv_matrix_list;
@ -812,7 +812,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix(qmckl_context context) {
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_det_vgl", "compute_det_inv_matrix_list",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
@ -878,7 +878,7 @@ integer function qmckl_compute_det_inv_matrix_f(context, &
do imo = 1, fermi_num do imo = 1, fermi_num
mo_id = mo_index_list(imo) mo_id = mo_index_list(imo)
! Value ! Value
det_vgl(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1) det_inv_matrix_list(imo, ielec, iwalk, 1) = mo_vgl(mo_id, ielec, iwalk, 1)
end do end do
end do end do
end do end do