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Searched refs:ConjugateGradients (Results 1 – 20 of 20) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/tools/
H A Dobconformer.cpp89 pFF->ConjugateGradients(geomSteps); // final cleanup in main()
105 pFF->ConjugateGradients(geomSteps); // final cleanup in main()
H A Dobmm.cpp414 pFF->ConjugateGradients(atoi(vs[1].c_str()), OBFF_ANALYTICAL_GRADIENT); in main()
/dports/science/openbabel/openbabel-3.1.1/src/ops/
H A Dgen3d.cpp165 pFF->ConjugateGradients(iterations, 1.0e-4); in Do()
185 pFF->ConjugateGradients(iterations, 1.0e-6); in Do()
H A Dforcefield.cpp269 pFF->ConjugateGradients(steps, crit); in Do()
/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/src/step/krylov/
H A DROL_ConjugateGradients.hpp57 class ConjugateGradients : public Krylov<Real> { class
67 …ConjugateGradients(Real absTol = 1.e-4, Real relTol = 1.e-2, unsigned maxit = 100, bool useInexact… in ConjugateGradients() function in ROL::ConjugateGradients
H A DROL_KrylovFactory.hpp144 return makePtr<ConjugateGradients<Real>>(absTol,relTol,maxit,inexact); in KrylovFactory()
/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/example/quadratic/
H A Dexample_01.cpp185 = ROL::makePtr<ROL::ConjugateGradients<RealT>>(absTol,relTol,iter,false); in main()
/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/example/PDE-OPT/0ld/adv-diff-react/
H A DROL_ExperimentDesignObjective-Haber.hpp223 ConjugateGradients<Real> cg(cgabstol_, cgreltol_, cgmaxiter_, false); in applyInverseReducedHessian()
H A DROL_ExperimentDesignObjective.hpp319 ConjugateGradients<Real> cg(cgabstol_, cgreltol_, cgmaxiter_, false); in applyInverseReducedHessian()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp1209 ConjugateGradients(geomSteps); // final energy minimizatin for best conformation in SystematicRotorSearchInitialize()
1266 ConjugateGradients(geomSteps); // energy minimization for conformer in SystematicRotorSearchNextConformer()
1474 ConjugateGradients(geomSteps); // energy minimization for conformer in RandomRotorSearchInitialize()
1532 ConjugateGradients(geomSteps); // energy minimization for conformer in RandomRotorSearchNextConformer()
1653 ConjugateGradients(geomSteps); // energy minimization for conformer in WeightedRotorSearch()
1697 ConjugateGradients(geomSteps); // energy minimization for conformer in WeightedRotorSearch()
1782 ConjugateGradients(geomSteps); // energy minimization for conformer in WeightedRotorSearch()
3070 void OBForceField::ConjugateGradients(int steps, double econv, int method) in ConjugateGradients() function in OpenBabel::OBForceField
H A Dconformersearch.cpp216 ff->ConjugateGradients(50); in Score()
249 ff->ConjugateGradients(50); in Score()
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dforcefield.h1326 void ConjugateGradients(int steps, double econv = 1e-6f, int method = OBFF_ANALYTICAL_GRADIENT);
/dports/science/openbabel/openbabel-3.1.1/scripts/perl/
H A DOpenBabel.pm4199 *ConjugateGradients = *Chemistry::OpenBabelc::OBForceField_ConjugateGradients;
H A Dopenbabel-perl.cpp24369 …arg4 = static_cast< int >(val4); (arg1)->ConjugateGradients(arg2,arg3,arg4); ST(argvi) = sv_newmor… in XS()
24381 …arg3 = static_cast< double >(val3); (arg1)->ConjugateGradients(arg2,arg3); ST(argvi) = sv_newmorta… in XS()
24391 …arg2 = static_cast< int >(val2); (arg1)->ConjugateGradients(arg2); ST(argvi) = sv_newmortal(); XSR… in XS()
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py3497 OBForceField.ConjugateGradients = new_instancemethod(_openbabel.OBForceField_ConjugateGradients, No…
H A Dopenbabel-python.cpp35840 …arg4 = static_cast< int >(val4); (arg1)->ConjugateGradients(arg2,arg3,arg4); resultobj = SWIG_Py_V… in _wrap_OBForceField_ConjugateGradients__SWIG_0()
35853 …arg3 = static_cast< double >(val3); (arg1)->ConjugateGradients(arg2,arg3); resultobj = SWIG_Py_Voi… in _wrap_OBForceField_ConjugateGradients__SWIG_1()
35863 …arg2 = static_cast< int >(val2); (arg1)->ConjugateGradients(arg2); resultobj = SWIG_Py_Void(); ret… in _wrap_OBForceField_ConjugateGradients__SWIG_2()
/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A Dopenbabel-csharp.cpp11652 (arg1)->ConjugateGradients(arg2,arg3,arg4); } in CSharp_OpenBabel_OBForceField_ConjugateGradients__SWIG_0()
11655 …Field *)jarg1; arg2 = (int)jarg2; arg3 = (double)jarg3; (arg1)->ConjugateGradients(arg2,arg3); } in CSharp_OpenBabel_OBForceField_ConjugateGradients__SWIG_1()
11658 arg2 = (int)jarg2; (arg1)->ConjugateGradients(arg2); } in CSharp_OpenBabel_OBForceField_ConjugateGradients__SWIG_2()
/dports/science/openbabel/openbabel-3.1.1/scripts/java/
H A Dopenbabel-java.cpp10540 (arg1)->ConjugateGradients(arg2,arg3,arg4); } in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1ConjugateGradients_1_1SWIG_10()
10544 (arg1)->ConjugateGradients(arg2,arg3); } in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1ConjugateGradients_1_1SWIG_11()
10547 …arg1 = *(OpenBabel::OBForceField **)&jarg1; arg2 = (int)jarg2; (arg1)->ConjugateGradients(arg2);… in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1ConjugateGradients_1_1SWIG_12()
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A Dopenbabel-R.cpp26183 …(arg1)->ConjugateGradients(arg2,arg3,arg4); r_ans = R_NilValue; vmaxset(r_vmax); if(r_nprotect) R… in R_swig_OBForceField_ConjugateGradients__SWIG_0()
26191 …arg3 = static_cast< double >(REAL(econv)[0]); (arg1)->ConjugateGradients(arg2,arg3); r_ans = R_Nil… in R_swig_OBForceField_ConjugateGradients__SWIG_1()
26199 …(arg1)->ConjugateGradients(arg2); r_ans = R_NilValue; vmaxset(r_vmax); if(r_nprotect) Rf_unprotec… in R_swig_OBForceField_ConjugateGradients__SWIG_2()
/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A Dopenbabel-ruby.cpp34639 …arg4 = static_cast< int >(val4); (arg1)->ConjugateGradients(arg2,arg3,arg4); return Qnil; fail: re… in _wrap_OBForceField_conjugate_gradients__SWIG_0()
34651 …arg3 = static_cast< double >(val3); (arg1)->ConjugateGradients(arg2,arg3); return Qnil; fail: retu… in _wrap_OBForceField_conjugate_gradients__SWIG_1()
34660 …arg2 = static_cast< int >(val2); (arg1)->ConjugateGradients(arg2); return Qnil; fail: return Qnil;… in _wrap_OBForceField_conjugate_gradients__SWIG_2()