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Fixed bug in get_det_vgl, now compiles. #41

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v1j4y 2021-10-06 17:29:53 +02:00
parent 5a280e877f
commit cf394ce171
1 changed files with 14 additions and 24 deletions
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38
org/qmckl_determinant.org
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@ -113,7 +113,7 @@ int main() {
| ~det_adj_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Adjoint of the slater matrix for each determinant of each walker. |
| ~det_adj_matrix_list_date~ | ~int64_t~ | Adjoint of the slater matrix for each determinant of each walker. |
|----------------------------+------------------------------------------------+----------------------------------------------------------------------------------------|
| ~det_vgl~ | ~[5][walk_num][det_num][fermi_num][fermi_num]~ | Value, gradients, Laplacian of Dᵢⱼ(x) at electron positions |
| ~det_vgl~ | ~[5][walk_num][det_num][fermi_num][fermi_num]~ | Value, gradients, Laplacian of Dᵢⱼ(x) at electron positions |
| ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
| ~det_inv_matrix_list~ | ~[walk_num][det_num][fermi_num][fermi_num]~ | Inverse of the slater matrix for each determinant of each walker. |
| ~det_inv_matrix_list_date~ | ~int64_t~ | Inverse of the slater matrix for each determinant of each walker. |
@ -418,22 +418,22 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
* Computation
** Determinant matrix
:PROPERTIES:
:Name: qmckl_compute_determinant_det_inv_list
:Name: qmckl_compute_det_vgl
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
*** Get
#+NAME: qmckl_get_determinant_det_inv_list
| ~qmckl_context~ | ~context~ | in | Global state |
| ~double~ | ~det_inv_list[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs |
#+NAME: qmckl_get_det_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~double~ | ~det_vgl[5][walk_num][det_num][fermi_num][fermi_num]~ | out | Value, gradients and Laplacian of the MOs |
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double* const det_inv_list);
qmckl_exit_code qmckl_get_det_vgl(qmckl_context context, double* const det_vgl);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double * const det_inv_list) {
qmckl_exit_code qmckl_get_det_vgl(qmckl_context context, double * const det_vgl) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
@ -450,27 +450,16 @@ qmckl_exit_code qmckl_get_determinant_det_inv_list(qmckl_context context, double
rc = qmckl_provide_det_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_det_inv_matrix(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 * 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_vgl, ctx->det.det_vgl, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
#+CALL: generate_c_header(table=qmckl_get_determinant_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_determinant_det_vgl"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_get_determinant_vgl (
const qmckl_context context,
double* const det_vgl );
#+end_src
*** Provide
@ -574,7 +563,7 @@ qmckl_exit_code qmckl_provide_det_vgl(qmckl_context context) {
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_det_vgl_args
#+NAME: qmckl_compute_det_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~fermi_num~ | in | Number of electrons |
@ -640,7 +629,7 @@ integer function qmckl_compute_det_vgl_f(context, &
end function qmckl_compute_det_vgl_f
#+end_src
#+CALL: generate_c_header(table=qmckl_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl"))
#+CALL: generate_c_header(table=qmckl_compute_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
@ -654,7 +643,7 @@ end function qmckl_compute_det_vgl_f
double* const det_vgl );
#+end_src
#+CALL: generate_c_interface(table=qmckl_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl"))
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
@ -679,9 +668,10 @@ end function qmckl_compute_det_vgl_f
end function qmckl_compute_det_vgl
#+end_src
*** Test
** Inverse of Determinant matrix
:PROPERTIES:
:Name: qmckl_compute_det_inv_matrix