# FreeBSD Manual Pages

sc::Convergence(3) MPQC sc::Convergence(3)NAMEsc::Convergence - TheConvergenceclass is used by the optimizer to determine when an optimization is converged.SYNOPSIS#include <conv.h> Inheritssc::SavableState. Inherited bysc::MolEnergyConvergence.PublicMemberFunctionsConvergence(double tolerance)Convergence(StateIn&)Convergence(constRef<KeyVal> &) TheKeyValconstructor reads the following keywords: voidsave_data_state(StateOut&) Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. virtual voidget_grad(constRef<Function> &) Set the current gradient and displacement. virtual voidget_x(constRef<Function> &) virtual voidset_nextx(constRefSCVector&) virtual voidreset() Set the current gradient and displacement to null. virtual intconverged() Return nonzero if the optimization has converged.ProtectedMemberFunctionsvoidcheck_conv(const char *heading, double val, double bound, int &pass, int &fail) voidset_defaults()ProtectedAttributesRefSCVectorgrad_RefSCVectorx_RefSCVectornextx_ intuse_max_disp_ doublemax_disp_ intuse_max_grad_ doublemax_grad_ intuse_rms_disp_ doublerms_disp_ intuse_rms_grad_ doublerms_grad_ intuse_graddisp_ doublegraddisp_AdditionalInheritedMembersDetailed DescriptionTheConvergenceclass is used by the optimizer to determine when an optimization is converged. TheKeyValinput forConvergenceis given below. Giving none of these keywords is the same as giving the following input: conv<Convergence>: ( max_disp = 1.0e-6 max_grad = 1.0e-6 graddisp = 1.0e-6 )Constructor & Destructor Documentationsc::Convergence::Convergence(constRef<KeyVal> &)TheKeyValconstructor reads the following keywords:max_dispThe value of the maximum displacement must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.max_gradThe value of the maximum gradient must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.rms_dispThe value of the RMS of the displacements must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.rms_gradThe value of the RMS of the gradients must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.graddispThe value of the scalar product of the gradient vector with the displacement vector must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.Member Function Documentationvoidsc::Convergence::save_data_state(StateOut&)[virtual]Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented fromsc::SavableState.AuthorGenerated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Sun Feb 28 2021 sc::Convergence(3)

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