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Added tests for ee_pot and en_pot. #41
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@ -1721,6 +1721,7 @@ integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
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info = QMCKL_INVALID_ARG_3
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info = QMCKL_INVALID_ARG_3
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return
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return
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endif
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endif
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print *,"In calc ee_pot\n"
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ee_pot = 0.0d0
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ee_pot = 0.0d0
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do nw=1,walk_num
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do nw=1,walk_num
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@ -1771,6 +1772,12 @@ end function qmckl_compute_ee_potential_f
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#+end_src
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#+end_src
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*** Test
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*** Test
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#+begin_src c :tangle (eval c_test)
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double ee_pot[walk_num];
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rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
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assert (rc == QMCKL_SUCCESS);
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#+end_src
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** Electron-nucleus distances
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** Electron-nucleus distances
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*** Get
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*** Get
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@ -2806,6 +2813,12 @@ end function qmckl_compute_en_potential_f
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#+end_src
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#+end_src
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*** Test
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*** Test
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#+begin_src c :tangle (eval c_test)
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double en_pot[walk_num];
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rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
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assert (rc == QMCKL_SUCCESS);
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#+end_src
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* End of files :noexport:
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* End of files :noexport:
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@ -846,6 +846,14 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
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NULL);
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NULL);
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}
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}
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rc = qmckl_provide_ee_potential(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ee_potential",
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NULL);
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}
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rc = qmckl_provide_en_potential(context);
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rc = qmckl_provide_en_potential(context);
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if (rc != QMCKL_SUCCESS) {
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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return qmckl_failwith( context,
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@ -949,9 +957,9 @@ integer function qmckl_compute_potential_energy_f(context, walk_num, &
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return
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return
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endif
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endif
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e_pot = 0.0d0 + repulsion
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e_pot = 0.0d0 !+ repulsion
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do iwalk = 1, walk_num
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do iwalk = 1, walk_num
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e_pot(iwalk) = e_pot(iwalk) + en_pot(iwalk) + ee_pot(iwalk)
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e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) !+ en_pot(iwalk)
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end do
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end do
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end function qmckl_compute_potential_energy_f
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end function qmckl_compute_potential_energy_f
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