From fade372e02e438ce3c184cd1f2c035bea0ba42f2 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Fri, 15 Oct 2021 13:48:48 +0200 Subject: [PATCH] Added missing provider calls for ee_pot and en_pot. #41 --- org/qmckl_electron.org | 9 +++++++-- org/qmckl_local_energy.org | 4 ++-- 2 files changed, 9 insertions(+), 4 deletions(-) diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index ef43a46..a26276c 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -201,7 +201,7 @@ if ( (ctx->electron.uninitialized & mask) != 0) { return NULL; } #+end_src - + *** Number of electrons #+begin_src c :comments org :tangle (eval h_func) :exports none @@ -1641,6 +1641,9 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context) if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED; + qmckl_exit_code rc = qmckl_provide_ee_distance(context); + if (rc != QMCKL_SUCCESS) return rc; + /* Compute if necessary */ if (ctx->electron.coord_new_date > ctx->electron.ee_pot_date) { @@ -1721,7 +1724,6 @@ integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, & info = QMCKL_INVALID_ARG_3 return endif - print *,"In calc ee_pot\n" ee_pot = 0.0d0 do nw=1,walk_num @@ -2673,6 +2675,9 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context) if (!ctx->electron.provided) return QMCKL_NOT_PROVIDED; if (!ctx->nucleus.provided) return QMCKL_NOT_PROVIDED; + qmckl_exit_code rc = qmckl_provide_en_distance(context); + if (rc != QMCKL_SUCCESS) return rc; + /* Compute if necessary */ if (ctx->electron.coord_new_date > ctx->electron.en_pot_date) { diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index ce85465..802fa2a 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -957,9 +957,9 @@ integer function qmckl_compute_potential_energy_f(context, walk_num, & return endif - e_pot = 0.0d0 !+ repulsion + e_pot = 0.0d0 + repulsion do iwalk = 1, walk_num - e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) !+ en_pot(iwalk) + e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) + en_pot(iwalk) end do end function qmckl_compute_potential_energy_f