Post-rebase fixes

MRChemSoft · Nov 22, 2023 · c5eb726 · c5eb726
1 parent a973d01
commit c5eb726
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Showing 4 changed files with 4 additions and 68 deletions.
diff --git a/src/driver.cpp b/src/driver.cpp
@@ -983,7 +983,7 @@ void driver::rsp::calc_properties(const json &json_prop, Molecule &mol, int dir,
  * construct all operator which are present in this input. Option to set
  * perturbation order of the operators.
  */
-void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuilder &F, int order) {
+void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuilder &F, int order, bool is_dynamic) {
     auto &nuclei = mol.getNuclei();
     auto Phi_p = mol.getOrbitals_p();
     auto X_p = mol.getOrbitalsX_p();

diff --git a/src/environment/Permittivity.h b/src/environment/Permittivity.h
@@ -65,7 +65,7 @@ class Permittivity final : public StepFunction {
      */
     double evalf(const mrcpp::Coord<3> &r) const override;
 
-    void printHeader() const override { detail::print_header("Solvation Cavity", this->formulation, getValueIn(), getValueOut()); }
+    void printParameters() const override { detail::print_header("Permittivity", this->formulation, getValueIn(), getValueOut()); }
 
 private:
     std::string formulation{"exponential"};

diff --git a/src/environment/StepFunction.cpp b/src/environment/StepFunction.cpp
@@ -36,74 +36,12 @@ void print_header(const std::string &header, const std::string &formulation, dou
     print_utils::text(0, "Formulation", formulation, true);
     print_utils::scalar(0, "Value inside Cavity", in_value, "(in)", 6);
     print_utils::scalar(0, "Value outside Cavity", out_value, "(out)", 6);
+    mrcpp::print::separator(0, '=', 2);
 }
 } // namespace detail
 
 StepFunction::StepFunction(std::shared_ptr<mrchem::Cavity> cavity, double val_in, double val_out)
         : in(val_in)
         , out(val_out)
         , cavity{std::move(cavity)} {}
-
-void StepFunction::printParameters() const {
-    // Collect relevant quantities
-    auto c_pin = this->cavity;
-
-    auto coords = c_pin->getCoordinates();
-    auto radii = c_pin->getRadii();
-    auto radii_0 = c_pin->getOriginalRadii();
-    auto alphas = c_pin->getRadiiScalings();
-    auto sigmas = c_pin->getWidths();
-    auto betas = c_pin->getWidthScalings();
-
-    // Set widths
-    auto w0 = mrcpp::Printer::getWidth() - 1;
-    auto w1 = 5;
-    auto w2 = 9;
-    auto w3 = 6;
-    auto w4 = 10;
-    auto w5 = w0 - w1 - w2 - 3 * w3 - 3 * w4;
-
-    // Build table column headers
-    std::stringstream o_head;
-    o_head << std::setw(w1) << "N";
-    o_head << std::setw(w2) << "R_0";
-    o_head << std::setw(w3 + 1) << "Alpha";
-    o_head << std::setw(w3 - 1) << "Beta";
-    o_head << std::setw(w3) << "Sigma";
-    o_head << std::setw(w5) << "Radius";
-    o_head << std::setw(w4) << "x";
-    o_head << std::setw(w4) << "y";
-    o_head << std::setw(w4) << "z";
-
-    // Print
-    printHeader();
-    mrcpp::print::separator(0, '-');
-    println(0, o_head.str());
-    mrcpp::print::separator(0, '-');
-    for (auto i = 0; i < coords.size(); i++) {
-        auto coord = coords[i];
-        auto x = coord[0];
-        auto y = coord[1];
-        auto z = coord[2];
-        auto r = radii[i];
-        auto r_0 = radii_0[i];
-        auto alpha = alphas[i];
-        auto beta = betas[i];
-        auto sigma = sigmas[i];
-
-        std::stringstream o_coord;
-        o_coord << std::setw(w1) << i;
-        o_coord << std::setw(w2) << std::setprecision(4) << std::fixed << r_0;
-        o_coord << std::setw(w3) << std::setprecision(2) << std::fixed << alpha;
-        o_coord << std::setw(w3) << std::setprecision(2) << std::fixed << beta;
-        o_coord << std::setw(w3) << std::setprecision(2) << std::fixed << sigma << "  ->";
-        o_coord << std::setw(w5 - 4) << std::setprecision(4) << std::fixed << r;
-        o_coord << std::setw(w4) << std::setprecision(6) << std::fixed << x;
-        o_coord << std::setw(w4) << std::setprecision(6) << std::fixed << y;
-        o_coord << std::setw(w4) << std::setprecision(6) << std::fixed << z;
-        println(0, o_coord.str());
-    }
-    mrcpp::print::separator(0, '=', 2);
-}
-
 } // namespace mrchem
diff --git a/src/environment/StepFunction.h b/src/environment/StepFunction.h
@@ -68,9 +68,7 @@ class StepFunction : public mrcpp::RepresentableFunction<3> {
 
     std::shared_ptr<Cavity> getCavity() const { return this->cavity; }
 
-    void printParameters() const;
-
-    virtual void printHeader() const { detail::print_header("Step function of Cavity values", "Standard", getValueIn(), getValueOut()); }
+    virtual void printParameters() const { detail::print_header("Step function", "Standard", getValueIn(), getValueOut()); }
 
 protected:
     double in;                      //!< Value of the function inside the #cavity.