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https://github.com/TREX-CoE/qmckl.git
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Inline powers in AOs
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@ -4834,7 +4834,7 @@ end function qmckl_ao_polynomial_vgl_doc_f
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const int64_t ldv );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc")
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# #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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@ -4999,8 +4999,8 @@ end function qmckl_ao_polynomial_transp_vgl_doc_f
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code
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qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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static inline qmckl_exit_code
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qmckl_ao_polynomial_transp_vgl_hpc_inline (const qmckl_context context,
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const double* restrict X,
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const double* restrict R,
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const int32_t lmax,
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@ -5274,6 +5274,21 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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,*n = m;
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code
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qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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const double* restrict X,
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const double* restrict R,
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const int32_t lmax,
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int64_t* n,
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int32_t* restrict const L,
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const int64_t ldl,
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double* restrict const VGL,
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const int64_t ldv )
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{
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return qmckl_ao_polynomial_transp_vgl_hpc_inline (context,
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X, R, lmax, n, L, ldl, VGL, ldv );
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}
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
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@ -5707,7 +5722,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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<<ao_value_constants>>
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#ifdef HAVE_OPENMP
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#pragma omp parallel
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#pragma omp parallel if (point_num > 16)
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#endif
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{
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qmckl_exit_code rc;
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@ -5787,7 +5802,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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break;
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default:
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rc = qmckl_ao_polynomial_transp_vgl_hpc(context, e_coord, n_coord,
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rc = qmckl_ao_polynomial_transp_vgl_hpc_inline(context, e_coord, n_coord,
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nucleus_max_ang_mom[inucl],
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&n_poly, powers, (int64_t) 3,
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poly_vgl, size_max);
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@ -6597,7 +6612,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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break;
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default:
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rc = qmckl_ao_polynomial_transp_vgl_hpc(context, e_coord, n_coord,
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rc = qmckl_ao_polynomial_transp_vgl_hpc_inline(context, e_coord, n_coord,
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nucleus_max_ang_mom[inucl],
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&n_poly, powers, (int64_t) 3,
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&(poly_vgl[0][0]), size_max);
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