Remove prototyping from pilot

Author: Gabrielgerez

pilot/mrchem.cpp

@@ -25,39 +25,20 @@
 
 /** The MRChem sandbox */
 
-#include "MRCPP/Parallel"
-#include <MRCPP/MWOperators>
 #include <MRCPP/Printer>
 #include <MRCPP/Timer>
-
-#include "chemistry/Nucleus.h"
-#include "chemistry/PeriodicTable.h"
-#include "environment/Cavity.h"
-#include "environment/DHScreening.h"
-#include "environment/GPESolver.h"
-#include "environment/Permittivity.h"
-
-#include "qmfunctions/qmfunction_fwd.h"
-#include "qmoperators/two_electron/ReactionOperator.h"
+#include "MRCPP/Parallel"
 
 #include "mrchem.h"
 #include "mrenv.h"
 
 // Initializing global variables
 mrcpp::MultiResolutionAnalysis<3> *mrchem::MRA;
 
-using mrcpp::ABGVOperator;
-
 using json = nlohmann::json;
 using Timer = mrcpp::Timer;
 using namespace mrchem;
 
-using DerivativeOperator = mrcpp::DerivativeOperator<3>;
-using DerivativeOperator_p = std::shared_ptr<mrcpp::DerivativeOperator<3>>;
-
-using PoissonOperator = mrcpp::PoissonOperator;
-using PoissonOperator_p = std::shared_ptr<mrcpp::PoissonOperator>;
-
 int main(int argc, char **argv) {
     mrcpp::mpi::initialize();
     const auto json_inp = mrenv::fetch_json(argc, argv);
@@ -66,72 +47,6 @@ int main(int argc, char **argv) {
     Timer timer;
 
     // Do your stuff here
-    bool acc_pot = true;
-    bool dyn_thrs = false;
-    int kain = 7;
-    int max_iter = 200;
-    double poisson_prec = 1.0e-5;
-    double eps_in = 1.0;
-    double eps_out = 78.54;
-    double kappa_out = 0.054995;
-    double slope = 0.2;
-
-    std::cout << "setting up the cavity" << std::endl;
-
-    std::vector<double> R = {3.7794522509156563}; // must be 2 A
-    auto sph_coords = std::vector<mrcpp::Coord<3>>({{0.0, 0.0, 0.0}});
-    Cavity C(sph_coords, R, slope);
-
-    std::cout << "setting up permittivity and kappa" << std::endl;
-    Permittivity eps(C, eps_in, eps_out, "exponential");
-    DHScreening kappa_sq(C, kappa_out, "continuous");
-
-    std::cout << "setting up the operators" << std::endl;
-    PoissonOperator_p P_p = std::make_shared<PoissonOperator>(*MRA, poisson_prec);
-    DerivativeOperator_p D_p = std::make_shared<ABGVOperator<3>>(*MRA, 0.0, 0.0);
-
-    std::cout << "setting up the nuclei" << std::endl;
-    PeriodicTable P;
-    auto q_coords = std::vector<mrcpp::Coord<3>>({{0.7558904498503081, 0.0, 0.0},
-                                                  {0.0, 1.5117808997006161, 0.0},
-                                                  {0.0, 0.0, 2.267671349550924},
-                                                  {0.0, 0.0, -0.7558904498503081},
-                                                  {-1.5117808997006161, 0.0, 0.0},
-                                                  {0.0, -2.267671349550924, 0.0}});
-
-    std::cout << "please work";
-    Nucleus Q1(P.getElement(0), q_coords[0]);
-    Nucleus Q2(P.getElement(0), q_coords[1]);
-    Nucleus Q3(P.getElement(0), q_coords[2]);
-    Nucleus Q4(P.getElement(0), q_coords[3]);
-    Nucleus Q5(P.getElement(0), q_coords[4]);
-    Nucleus Q6(P.getElement(0), q_coords[5]);
-
-    Nuclei N;
-    N.push_back(Q1);
-    N.push_back(Q2);
-    N.push_back(Q3);
-    N.push_back(Q4);
-    N.push_back(Q5);
-    N.push_back(Q6);
-
-    auto ORB = std::make_shared<mrchem::OrbitalVector>();
-    ORB->push_back(Orbital(SPIN::Paired));
-
-    std::cout << "setting up the solver" << std::endl;
-    auto PB_solver = std::make_unique<GPESolver>(eps, N, P_p, D_p, poisson_prec, kain, max_iter, acc_pot, dyn_thrs, "nuclear");
-    // auto PB_solver = std::make_unique<GPESolver>(eps, kappa_sq, N, P_p, D_p, poisson_prec, kain, max_iter, acc_pot, dyn_thrs, "nuclear");
-    std::cout << "Computing the potential standard: " << std::endl;
-
-    PB_solver->setConvergenceThreshold(poisson_prec);
-    // PB_solver->setStaticSalt();
-    PB_solver->solveEquation(poisson_prec, ORB);
-    double total_energy = PB_solver->getTotalEnergy() / 2;
-    PB_solver->clear();
-
-    total_energy = PB_solver->getTotalEnergy() / 2.0;
-    std::cout << "total electrostatic potential linearized pb: " << total_energy << std::endl;
-
     println(0, json_inp.dump(2));
 
     timer.stop();