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Fixed merge. #41

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v1j4y 2021-10-14 17:27:25 +02:00
parent 07033b9b55
commit c3f0348f6a
3 changed files with 5 additions and 12 deletions
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5
org/qmckl_determinant.org
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@ -1159,9 +1159,6 @@ rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
/* Set up MO data */ /* Set up MO data */
rc = qmckl_set_mo_basis_type(context, typ);
assert (rc == QMCKL_SUCCESS);
const int64_t mo_num = chbrclf_mo_num; const int64_t mo_num = chbrclf_mo_num;
rc = qmckl_set_mo_basis_mo_num(context, mo_num); rc = qmckl_set_mo_basis_mo_num(context, mo_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
@ -1698,7 +1695,7 @@ end function qmckl_compute_det_inv_matrix_alpha_f
| ~int64_t~ | ~det_num_beta~ | in | Number of determinants | | ~int64_t~ | ~det_num_beta~ | in | Number of determinants |
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~int64_t~ | ~walk_num~ | in | Number of walkers |
| ~int64_t~ | ~beta_num~ | in | Number of electrons | | ~int64_t~ | ~beta_num~ | in | Number of electrons |
| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | | ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix | | ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix |
| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix | | ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix |
| ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix | | ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |

3
org/qmckl_local_energy.org
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@ -631,9 +631,6 @@ rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
/* Set up MO data */ /* Set up MO data */
rc = qmckl_set_mo_basis_type(context, typ);
assert (rc == QMCKL_SUCCESS);
const int64_t mo_num = chbrclf_mo_num; const int64_t mo_num = chbrclf_mo_num;
rc = qmckl_set_mo_basis_mo_num(context, mo_num); rc = qmckl_set_mo_basis_mo_num(context, mo_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);

9
org/qmckl_mo.org
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@ -446,7 +446,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
:FRetType: qmckl_exit_code :FRetType: qmckl_exit_code
:END: :END:
#+NAME: qmckl_mo_basis_gaussian_vgl_args #+NAME: qmckl_mo_basis_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~ao_num~ | in | Number of AOs | | ~int64_t~ | ~ao_num~ | in | Number of AOs |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
@ -516,11 +516,10 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
deallocate(mo_vgl_big) deallocate(mo_vgl_big)
deallocate(ao_vgl_big) deallocate(ao_vgl_big)
end function qmckl_compute_mo_basis_gaussian_vgl_f end function qmckl_compute_mo_basis_vgl_f
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl")) #+CALL: generate_c_header(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
@ -535,7 +534,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_mo_basis_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl")) #+CALL: generate_c_interface(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none