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Fix previous commit
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@ -257,10 +257,10 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
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#+end_src
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*** Fortran interfaces
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#+begin_src f90 :tangle (eval fh_func) :comments org
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#+begin_src f90 :tangle (eval fh_func) :comments org
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
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mo_num) bind(C)
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@ -280,7 +280,7 @@ interface
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: coefficient(*)
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integer (c_int64_t) , intent(int), value :: size_max
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integer (c_int64_t) , intent(in) , value :: size_max
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end function qmckl_get_mo_basis_coefficient
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end interface
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@ -397,7 +397,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
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}
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assert (ctx->mo_basis.coefficient != NULL);
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if (ctx->mo_basis.coefficient_t != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
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if (rc != QMCKL_SUCCESS) {
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@ -474,7 +474,7 @@ qmckl_get_mo_basis_mo_vgl(qmckl_context context,
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: mo_vgl(*)
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integer (c_int64_t) , intent(in) , value :: size_max
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@ -648,8 +648,8 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
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matrix multiplication instead of a dgemm, as exposed in
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https://dx.doi.org/10.1007/978-3-642-38718-0_14.
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
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ao_num, mo_num, point_num, &
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@ -700,7 +700,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_vgl,
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double* const mo_vgl );
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double* const mo_vgl );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc"))
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@ -714,11 +714,11 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_vgl,
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double* const mo_vgl );
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double* const mo_vgl );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_mo_basis_mo_vgl_doc &
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@ -743,7 +743,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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end function qmckl_compute_mo_basis_mo_vgl_doc
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
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const int64_t ao_num,
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@ -760,12 +760,12 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
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#endif
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}
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#+end_src
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*** HPC version
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#+begin_src c :tangle (eval h_func) :comments org
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*** HPC version
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#+begin_src c :tangle (eval h_func) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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@ -778,7 +778,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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#endif
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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#+begin_src c :tangle (eval c) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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@ -844,22 +844,22 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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const double a21 = av1[n+1];
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const double a31 = av1[n+2];
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const double a41 = av1[n+3];
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const double a12 = av2[n ];
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const double a22 = av2[n+1];
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const double a32 = av2[n+2];
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const double a42 = av2[n+3];
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const double a13 = av3[n ];
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const double a23 = av3[n+1];
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const double a33 = av3[n+2];
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const double a43 = av3[n+3];
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const double a14 = av4[n ];
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const double a24 = av4[n+1];
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const double a34 = av4[n+2];
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const double a44 = av4[n+3];
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const double a15 = av5[n ];
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const double a25 = av5[n+1];
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const double a35 = av5[n+2];
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