Release 4.0.0

CHANGELOG.rst

@@ -1,6 +1,11 @@
 Changelog
 =========
 
+Release 4.0.0
+-------------
+
+- Various bugfixes and improvements
+
 Release 3.1.0
 -------------
 

CMakeLists.txt

@@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.9)
 # tree must then provide a properly namespaced target with the same name as
 # your project.
 project(Sparrow
-  VERSION 3.1.0
+  VERSION 4.0.0
   DESCRIPTION "Library for fast and agile quantum chemical calculations with semiempirical methods."
 )
 

conanfile.py

@@ -4,7 +4,7 @@
 
 class ScineSparrowConan(ScineConan):
     name = "scine_sparrow"
-    version = "3.1.0"
+    version = "4.0.0"
     url = "https://github.com/qcscine/sparrow"
     description = """Sparrow is a code for fast semiemprical quantum chemical calculations.
 It provides the methods such as MNDO, AM1, RM1, PM3, PM6, DFTB0, DFTB2, and DFTB3.
@@ -30,7 +30,7 @@ class ScineSparrowConan(ScineConan):
                        "README.rst", "LICENSE.txt", "dev/conan/hook.cmake",
                        "dev/conan/glue/*"]
     build_requires = "cereal/1.3.0"
-    requires = "scine_utilities/6.0.0"
+    requires = "scine_utilities/8.0.0"
     cmake_name = "Sparrow"
 
     def package_info(self):

manual/sparrow_manual.tex

@@ -21,7 +21,7 @@
 %\savebox{\scineimage}{\includegraphics[height=5\baselineskip]{scine_darkblue.png}}
 
 
-\title[SCINE Sparrow manual]{User Manual \vskip 0.5em {\setlength{\parindent}{0pt} \Huge SCINE Sparrow 3.1.0}}
+\title[SCINE Sparrow manual]{User Manual \vskip 0.5em {\setlength{\parindent}{0pt} \Huge SCINE Sparrow 4.0.0}}
 \author[The SCINE Sparrow Developers]{The SCINE Sparrow Developers: \newline \noindent Francesco Bosia, Tamara Husch, Charlotte H.~M\"uller, Severin Polonius, Jan-Grimo Sobez, Miguel Steiner, Jan P.~Unsleber, Alain C.~Vaucher, Thomas Weymuth, and Markus Reiher}
 \publisher{ETH Z\"urich}
 
@@ -235,7 +235,7 @@ \chapter{Introduction}
 \textsc{Interactive}, SCINE \textsc{ReaDuct}, and SCINE \textsc{Chemoton}. However, as with all SCINE modules it is also 
 a stand-alone program which can be applied on its own or easily interfaced to other programs.
 
-SCINE \textsc{Sparrow} is a command-line tool that implements many popular semiempirical models. SCINE \textsc{Sparrow} 3.1.0
+SCINE \textsc{Sparrow} is a command-line tool that implements many popular semiempirical models. SCINE \textsc{Sparrow} 4.0.0
 provides the \texttt{MNDO}, \texttt{AM1}, \texttt{RM1}, \texttt{PM3}, \texttt{PM6}, non-SCC DFTB (\texttt{DFTB0}), \texttt{DFTB2}, and \texttt{DFTB3} methods 
 (open- and closed-shell formalisms are implemented). 
 The application of semiempirical models usually allows for rapid calculation of electronic energies and energy gradients 
@@ -356,7 +356,7 @@ \section{Command Line Arguments}
 modes and the vibrational frequencies. This option has no effect if the Hessian is not calculated (see above).
 \item \texttt{-{}-bond\_orders}, \texttt{-B}: If given, the bond order matrix will be calculated.
 \item \texttt{-{}-method}, \texttt{-M}: With this option, the desired calculation method can be set. Options in
-\textsc{Sparrow} 3.1.0 are \texttt{MNDO}, \texttt{AM1}, \texttt{RM1}, \texttt{PM3}, \texttt{PM6}, \texttt{DFTB0}, \texttt{DFTB2}, and
+\textsc{Sparrow} 4.0.0 are \texttt{MNDO}, \texttt{AM1}, \texttt{RM1}, \texttt{PM3}, \texttt{PM6}, \texttt{DFTB0}, \texttt{DFTB2}, and
 \texttt{DFTB3}. By default, \texttt{PM6} is selected.
 \item \texttt{-{}-output\_to\_file}, \texttt{-o}: If this option is given, the output will not only be printed to the screen, 
 but also to files. By default, the energy is stored in a file named ``energy.dat'', the nuclear gradients in a file named
@@ -706,8 +706,8 @@ \chapter{References}
 \vspace{1.0cm}
 
 \begin{itemize}
-\item Primary reference for Sparrow 3.1.0:
-F.~Bosia, T.~Husch, C.~H.~M\"uller, S.~Polonius, J.-G.~Sobez, M.~Steiner, J.~P.~Unsleber, A.~C.~Vaucher, T.~Weymuth, M.~Reiher, \href{https://doi.org/10.5281/zenodo.3244105}{"qcscine/sparrow: Release 3.1.0 (Version 3.1.0)"}, Zenodo, 2022.
+\item Primary reference for Sparrow 4.0.0:
+F.~Bosia, T.~Husch, C.~H.~M\"uller, S.~Polonius, J.-G.~Sobez, M.~Steiner, J.~P.~Unsleber, A.~C.~Vaucher, T.~Weymuth, M.~Reiher, \href{https://doi.org/10.5281/zenodo.3244105}{"qcscine/sparrow: Release 4.0.0 (Version 4.0.0)"}, Zenodo, 2023.
 \item Presentation of the formalism of MNDO-type and OMx models: \newline
 T.~Husch, A.~C.~Vaucher, M.~Reiher \href{https://doi.org/10.1002/qua.25799}{"Semiempirical Molecular Orbital Models Based on the Neglect of Diatomic Differential Overlap Approximation"}, \textit{Int.~J.~Quantum Chem.}, \textbf{2018}, \textit{118}, e25799.
 \item Presentation of DFTB approaches: \newline

src/Sparrow/App/SparrowInitializer.cpp

@@ -9,6 +9,7 @@
 #include <Core/ModuleManager.h>
 #include <boost/dll/runtime_symbol_info.hpp>
 #include <boost/dll/shared_library.hpp>
+#include <boost/filesystem.hpp>
 
 namespace Scine {
 namespace Sparrow {
@@ -22,7 +23,7 @@ void SparrowInitializer::initialize() {
 
   auto& manager = Core::ModuleManager::getInstance();
   if (!manager.moduleLoaded("Sparrow")) {
-    std::vector<fs::path> trialPaths{{appPath.parent_path() / moduleName, basePath / moduleName, basePath / "lib" / moduleName}};
+    std::vector<fs::path> trialPaths{appPath.parent_path() / moduleName, basePath / moduleName, basePath / "lib" / moduleName};
 
     for (const auto& trialPath : trialPaths) {
       if (fs::exists(trialPath) && fs::is_regular_file(trialPath)) {

src/Sparrow/Embed/Common.h

@@ -8,6 +8,7 @@
 #define INCLUDE_SPARROW_EMBED_COMMON_H
 
 #include "boost/optional.hpp"
+#include <algorithm>
 #include <fstream>
 #include <iostream>
 #include <vector>

src/Sparrow/Python/sphinx/conf.py.in

@@ -64,7 +64,7 @@ master_doc = 'index'
 #
 # This is also used if you do content translation via gettext catalogs.
 # Usually you set "language" from the command line for these cases.
-language = None
+language = "en"
 
 # List of patterns, relative to source directory, that match files and
 # directories to ignore when looking for source files.

src/Sparrow/Python/sphinx/index.rst

@@ -6,7 +6,8 @@ User Manual
 
 The user manuals are available for download as PDF files:
 
-- :download:`Download Latest User Manual PDF <https://scine.ethz.ch/static/download/manuals/v3.1.0/sparrow_manual.pdf>`
+- :download:`Download Latest User Manual PDF <https://scine.ethz.ch/static/download/manuals/v4.0.0/sparrow_manual.pdf>`
+- :download:`Download User Manual PDF v4.0.0 <https://scine.ethz.ch/static/download/manuals/v4.0.0/sparrow_manual.pdf>`
 - :download:`Download User Manual PDF v3.1.0 <https://scine.ethz.ch/static/download/manuals/v3.1.0/sparrow_manual.pdf>`
 - :download:`Download User Manual PDF v3.0.1 <https://scine.ethz.ch/static/download/manuals/v3.0.1/sparrow_manual.pdf>`
 - :download:`Download User Manual PDF v3.0.0 <https://scine.ethz.ch/static/download/manuals/v3.0.0/sparrow_manual.pdf>`

src/Sparrow/Sparrow/Implementations/Dftb/DFTBMethodWrapper.h

@@ -14,7 +14,8 @@ namespace Scine {
 namespace Sparrow {
 class TDDFTBData;
 
-class DFTBMethodWrapper : public Utils::CloneInterface<Utils::Abstract<DFTBMethodWrapper>, GenericMethodWrapper> {
+class DFTBMethodWrapper
+  : public Utils::CloneInterface<Utils::Abstract<DFTBMethodWrapper>, GenericMethodWrapper, Core::Calculator> {
  public:
   /**
    * @brief Constructor.

src/Sparrow/Sparrow/Implementations/Dftb/Dftb0/Wrapper/DFTB0MethodWrapper.h

@@ -24,7 +24,7 @@ namespace Sparrow {
  * @class DFTB0MethodWrapper DFTB0MethodWrapper.h
  * @brief A method wrapper handling DFTB0 calculations.
  */
-class DFTB0MethodWrapper final : public Utils::CloneInterface<DFTB0MethodWrapper, DFTBMethodWrapper> {
+class DFTB0MethodWrapper final : public Utils::CloneInterface<DFTB0MethodWrapper, DFTBMethodWrapper, Core::Calculator> {
  public:
   static constexpr const char* model = "DFTB0";
 

src/Sparrow/Sparrow/Implementations/Dftb/Dftb2/Wrapper/DFTB2MethodWrapper.h

@@ -25,7 +25,7 @@ namespace Sparrow {
  * @brief A method wrapper handling DFTB2 calculations,
  * also known as SCC-DFTB, self-consistent charge DFTB.
  */
-class DFTB2MethodWrapper final : public Utils::CloneInterface<DFTB2MethodWrapper, DFTBMethodWrapper> {
+class DFTB2MethodWrapper final : public Utils::CloneInterface<DFTB2MethodWrapper, DFTBMethodWrapper, Core::Calculator> {
  public:
   static constexpr const char* model = "DFTB2";
 

src/Sparrow/Sparrow/Implementations/Dftb/Dftb3/Wrapper/DFTB3MethodWrapper.h

@@ -25,7 +25,7 @@ namespace Sparrow {
  * @class DFTB3MethodWrapper DFTB3MethodWrapper.h
  * @brief A method wrapper handling DFTB3 calculations.
  */
-class DFTB3MethodWrapper final : public Utils::CloneInterface<DFTB3MethodWrapper, DFTBMethodWrapper> {
+class DFTB3MethodWrapper final : public Utils::CloneInterface<DFTB3MethodWrapper, DFTBMethodWrapper, Core::Calculator> {
  public:
   static constexpr const char* model = "DFTB3";
 

src/Sparrow/Sparrow/Implementations/Dftb/Utils/SkfParser.cpp

@@ -18,6 +18,7 @@
 #include "boost/spirit/include/phoenix.hpp"
 #include "boost/spirit/include/phoenix_operator.hpp"
 #include "boost/spirit/include/qi.hpp"
+#include <fstream>
 #include <iostream>
 
 BOOST_FUSION_ADAPT_STRUCT(Scine::Sparrow::dftb::RepulsionParameters::Spline, (double, start), (double, end),

src/Sparrow/Sparrow/Implementations/GenericMethodWrapper.cpp

@@ -244,6 +244,7 @@ void GenericMethodWrapper::assembleResults(const std::string& description) {
   if (requiredProperties_.containsSubSet(Utils::Property::Thermochemistry)) {
     resultsAutoCompleter.addOneWantedProperty(Utils::Property::Thermochemistry);
     resultsAutoCompleter.setTemperature(settings().getDouble(Utils::SettingsNames::temperature));
+    resultsAutoCompleter.setPressure(settings().getDouble(Utils::SettingsNames::pressure));
     resultsAutoCompleter.setMolecularSymmetryNumber(settings().getInt(Utils::SettingsNames::symmetryNumber));
   }
 

src/Sparrow/Sparrow/Implementations/Nddo/Am1/Wrapper/AM1TypeMethodWrapper.h

@@ -27,7 +27,7 @@ namespace Sparrow {
  */
 template<class AM1Type>
 class AM1TypeMethodWrapper
-  : public Utils::CloneInterface<Utils::Abstract<AM1TypeMethodWrapper<AM1Type>>, NDDOMethodWrapper> {
+  : public Utils::CloneInterface<Utils::Abstract<AM1TypeMethodWrapper<AM1Type>>, NDDOMethodWrapper, Core::Calculator> {
  public:
   /// @brief Constructor initializing the NDDOMethodWrapper with this instance of the class.
   AM1TypeMethodWrapper();
@@ -65,7 +65,8 @@ class AM1TypeMethodWrapper
   nddo::AM1Method method_;
 };
 
-class AM1MethodWrapper final : public Utils::CloneInterface<AM1MethodWrapper, AM1TypeMethodWrapper<AM1MethodWrapper>> {
+class AM1MethodWrapper final
+  : public Utils::CloneInterface<AM1MethodWrapper, AM1TypeMethodWrapper<AM1MethodWrapper>, Core::Calculator> {
  public:
   static constexpr const char* model = "AM1";
   AM1MethodWrapper();
@@ -78,7 +79,8 @@ class AM1MethodWrapper final : public Utils::CloneInterface<AM1MethodWrapper, AM
   ~AM1MethodWrapper() final;
 };
 
-class RM1MethodWrapper final : public Utils::CloneInterface<RM1MethodWrapper, AM1TypeMethodWrapper<RM1MethodWrapper>> {
+class RM1MethodWrapper final
+  : public Utils::CloneInterface<RM1MethodWrapper, AM1TypeMethodWrapper<RM1MethodWrapper>, Core::Calculator> {
  public:
   static constexpr const char* model = "RM1";
   RM1MethodWrapper();
@@ -91,7 +93,8 @@ class RM1MethodWrapper final : public Utils::CloneInterface<RM1MethodWrapper, AM
   ~RM1MethodWrapper() final;
 };
 
-class PM3MethodWrapper final : public Utils::CloneInterface<PM3MethodWrapper, AM1TypeMethodWrapper<PM3MethodWrapper>> {
+class PM3MethodWrapper final
+  : public Utils::CloneInterface<PM3MethodWrapper, AM1TypeMethodWrapper<PM3MethodWrapper>, Core::Calculator> {
  public:
   static constexpr const char* model = "PM3";
   PM3MethodWrapper();

src/Sparrow/Sparrow/Implementations/Nddo/Mndo/Wrapper/MNDOMethodWrapper.h

@@ -22,7 +22,7 @@ namespace Sparrow {
  * @class MNDOMethodWrapper MNDOMethodWrapper.h
  * @brief A method wrapper handling MNDO calculations.
  */
-class MNDOMethodWrapper final : public Utils::CloneInterface<MNDOMethodWrapper, NDDOMethodWrapper> {
+class MNDOMethodWrapper final : public Utils::CloneInterface<MNDOMethodWrapper, NDDOMethodWrapper, Core::Calculator> {
  public:
   static constexpr const char* model = "MNDO";
 

src/Sparrow/Sparrow/Implementations/Nddo/NDDOMethodWrapper.h

@@ -27,7 +27,8 @@ class DipoleMatrixCalculator;
  * @class NDDOMethodWrapper
  * @brief Abstract class acting as a genericWrapper for NDDO methods.
  */
-class NDDOMethodWrapper : public Utils::CloneInterface<Utils::Abstract<NDDOMethodWrapper>, GenericMethodWrapper> {
+class NDDOMethodWrapper
+  : public Utils::CloneInterface<Utils::Abstract<NDDOMethodWrapper>, GenericMethodWrapper, Core::Calculator> {
  public:
   /**
    * @brief Constructor.

src/Sparrow/Sparrow/Implementations/Nddo/Parameters.h

@@ -10,6 +10,7 @@
 #include "Utils/Geometry/ElementTypes.h"
 #include "boost/functional/hash.hpp"
 #include <unordered_map>
+#include <vector>
 
 namespace Scine {
 namespace Sparrow {

src/Sparrow/Sparrow/Implementations/Nddo/Pm6/Wrapper/PM6MethodWrapper.h

@@ -21,7 +21,7 @@ namespace Sparrow {
  * @class PM6MethodWrapper PM6MethodWrapper.h
  * @brief A method wrapper running PM6 calculations.
  */
-class PM6MethodWrapper final : public Utils::CloneInterface<PM6MethodWrapper, NDDOMethodWrapper> {
+class PM6MethodWrapper final : public Utils::CloneInterface<PM6MethodWrapper, NDDOMethodWrapper, Core::Calculator> {
  public:
   static constexpr const char* model = "PM6";
 

src/Sparrow/Sparrow/Implementations/RealTimeSpectroscopy/SpectroscopySettings.h

@@ -199,64 +199,64 @@ struct VeryTightOptimizationProfile : public GeometryOptimizationProfile {
   VeryTightOptimizationProfile(const Utils::Settings& settings) : GeometryOptimizationProfile(settings){};
   ~VeryTightOptimizationProfile() final = default;
   void applyProfile(Utils::Settings& settings) final {
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepMaxCoeffKey, 2.0e-5);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepRMSKey, 1.0e-5);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradMaxCoeffKey, 2.0e-5);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradRMSKey, 1.0e-5);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvDeltaValueKey, 1.0e-7);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvMaxIterKey, 1000);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvRequirementKey, 4);
-    settings.modifyInt(Utils::Bfgs::bfgsGdiisMaxStore, 10);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepMaxCoeff, 2.0e-5);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepRMS, 1.0e-5);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradMaxCoeff, 2.0e-5);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradRMS, 1.0e-5);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::deltaValue, 1.0e-7);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::maxIter, 1000);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::requirement, 4);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Bfgs::gdiisMaxStore, 10);
   }
 };
 struct TightOptimizationProfile : public GeometryOptimizationProfile {
   TightOptimizationProfile(const Utils::Settings& settings) : GeometryOptimizationProfile(settings){};
   ~TightOptimizationProfile() final = default;
   void applyProfile(Utils::Settings& settings) final {
-    settings.modifyInt(Utils::Bfgs::bfgsGdiisMaxStore, 8);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvMaxIterKey, 1000);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Bfgs::gdiisMaxStore, 8);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::maxIter, 1000);
   }
 };
 struct MediumOptimizationProfile : public GeometryOptimizationProfile {
   MediumOptimizationProfile(const Utils::Settings& settings) : GeometryOptimizationProfile(settings){};
   ~MediumOptimizationProfile() final = default;
   void applyProfile(Utils::Settings& settings) final {
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepMaxCoeffKey, 5.0e-4);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepRMSKey, 5.0e-3);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradMaxCoeffKey, 5.0e-4);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradRMSKey, 5.0e-4);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvDeltaValueKey, 5.0e-6);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvMaxIterKey, 100);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvRequirementKey, 2);
-    settings.modifyInt(Utils::Bfgs::bfgsGdiisMaxStore, 8);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepMaxCoeff, 5.0e-4);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepRMS, 5.0e-3);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradMaxCoeff, 5.0e-4);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradRMS, 5.0e-4);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::deltaValue, 5.0e-6);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::maxIter, 100);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::requirement, 2);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Bfgs::gdiisMaxStore, 8);
   }
 };
 struct LooseOptimizationProfile : public GeometryOptimizationProfile {
   LooseOptimizationProfile(const Utils::Settings& settings) : GeometryOptimizationProfile(settings){};
   ~LooseOptimizationProfile() final = default;
   void applyProfile(Utils::Settings& settings) final {
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepMaxCoeffKey, 5.0e-3);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepRMSKey, 1.0e-2);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradMaxCoeffKey, 1.0e-3);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradRMSKey, 5.0e-3);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvDeltaValueKey, 1.0e-5);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvMaxIterKey, 100);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvRequirementKey, 2);
-    settings.modifyInt(Utils::Bfgs::bfgsGdiisMaxStore, 8);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepMaxCoeff, 5.0e-3);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepRMS, 1.0e-2);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradMaxCoeff, 1.0e-3);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradRMS, 5.0e-3);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::deltaValue, 1.0e-5);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::maxIter, 100);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::requirement, 2);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Bfgs::gdiisMaxStore, 8);
   }
 };
 struct VeryLooseOptimizationProfile : public GeometryOptimizationProfile {
   VeryLooseOptimizationProfile(const Utils::Settings& settings) : GeometryOptimizationProfile(settings){};
   ~VeryLooseOptimizationProfile() final = default;
   void applyProfile(Utils::Settings& settings) final {
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepMaxCoeffKey, 1.0e-2);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvStepRMSKey, 5.0e-2);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradMaxCoeffKey, 5.0e-3);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvGradRMSKey, 1.0e-2);
-    settings.modifyDouble(Utils::GradientBasedCheck::gconvDeltaValueKey, 1.0e-4);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvMaxIterKey, 50);
-    settings.modifyInt(Utils::GradientBasedCheck::gconvRequirementKey, 2);
-    settings.modifyInt(Utils::Bfgs::bfgsGdiisMaxStore, 8);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepMaxCoeff, 1.0e-2);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::stepRMS, 5.0e-2);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradMaxCoeff, 5.0e-3);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::gradRMS, 1.0e-2);
+    settings.modifyDouble(Utils::SettingsNames::Optimizations::Convergence::deltaValue, 1.0e-4);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::maxIter, 50);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Convergence::requirement, 2);
+    settings.modifyInt(Utils::SettingsNames::Optimizations::Bfgs::gdiisMaxStore, 8);
   }
 };