diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index bbd8a5c..790d5cc 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -1159,9 +1159,6 @@ rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); assert (rc == QMCKL_SUCCESS); /* Set up MO data */ -rc = qmckl_set_mo_basis_type(context, typ); -assert (rc == QMCKL_SUCCESS); - const int64_t mo_num = chbrclf_mo_num; rc = qmckl_set_mo_basis_mo_num(context, mo_num); 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~ | ~walk_num~ | in | Number of walkers | | ~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_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 | diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index 6b9b4ce..339106d 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -631,9 +631,6 @@ rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); assert (rc == QMCKL_SUCCESS); /* Set up MO data */ -rc = qmckl_set_mo_basis_type(context, typ); -assert (rc == QMCKL_SUCCESS); - const int64_t mo_num = chbrclf_mo_num; rc = qmckl_set_mo_basis_mo_num(context, mo_num); assert (rc == QMCKL_SUCCESS); diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 03ff1d1..d7c72d6 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -446,7 +446,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context) :FRetType: qmckl_exit_code :END: - #+NAME: qmckl_mo_basis_gaussian_vgl_args + #+NAME: qmckl_mo_basis_vgl_args | ~qmckl_context~ | ~context~ | in | Global state | | ~int64_t~ | ~ao_num~ | in | Number of AOs | | ~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(ao_vgl_big) -end function qmckl_compute_mo_basis_gaussian_vgl_f - +end function qmckl_compute_mo_basis_vgl_f #+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: #+begin_src c :tangle (eval h_func) :comments org @@ -535,7 +534,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f #+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: #+begin_src f90 :tangle (eval f) :comments org :exports none