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Added missing provider calls for ee_pot and en_pot. #41
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@ -1641,6 +1641,9 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
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if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
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if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
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qmckl_exit_code rc = qmckl_provide_ee_distance(context);
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if (rc != QMCKL_SUCCESS) return rc;
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/* Compute if necessary */
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/* Compute if necessary */
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if (ctx->electron.coord_new_date > ctx->electron.ee_pot_date) {
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if (ctx->electron.coord_new_date > ctx->electron.ee_pot_date) {
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@ -1721,7 +1724,6 @@ 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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@ -2673,6 +2675,9 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
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if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
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if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED;
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if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
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if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED;
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qmckl_exit_code rc = qmckl_provide_en_distance(context);
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if (rc != QMCKL_SUCCESS) return rc;
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/* Compute if necessary */
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/* Compute if necessary */
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if (ctx->electron.coord_new_date > ctx->electron.en_pot_date) {
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if (ctx->electron.coord_new_date > ctx->electron.en_pot_date) {
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@ -957,9 +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) + ee_pot(iwalk) !+ en_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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