本文整理汇总了C++中Minimizer::getMaxValue方法的典型用法代码示例。如果您正苦于以下问题：C++ Minimizer::getMaxValue方法的具体用法？C++ Minimizer::getMaxValue怎么用？C++ Minimizer::getMaxValue使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Minimizer的用法示例。
在下文中一共展示了Minimizer::getMaxValue方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: main
//.........这里部分代码省略.........
} else if (run == "N2"){
double d = 2.116115162;
rowvec posN1 = {-0.5*d, 0.0, 0.0};
rowvec posN2= {0.5*d, 0.0, 0.0};
rowvec charges = {7.0, 7.0};
int nElectrons = 14;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posN1;
nucleiPositions.row(1) = posN2;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/N_6311Gs.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/N_6311Gs.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RMP solver(system,2);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(9) << solver.getEnergyHF() + solver.getEnergy2order() + solver.getEnergy3order() << endl;
}
delete system;
delete basisFunctions;
} else if (run == "FCl") {
double d = 3.154519593;
rowvec posF = {-0.5*d, 0.0, 0.0};
rowvec posCl= {0.5*d, 0.0, 0.0};
rowvec charges = {9.0, 17.0};
int nElectrons = 26;
mat nucleiPositions = zeros<mat>(2,3);
nucleiPositions.row(0) = posF;
nucleiPositions.row(1) = posCl;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/F_6311Gs.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/Cl_6311Gs.dat", 1);
System *system;
system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RMP solver(system,2);
solver.solve();
if (my_rank == 0){
cout << "Energy: " << setprecision(9) << solver.getEnergyHF() + solver.getEnergy2order() << endl;
}
} else if (run == "H2O_Minimize"){
rowvec O = {0.0,0.0,0.0};
rowvec H1 = {1.0,0.0,0.0};
rowvec H2 = {0.0,1.0,0.0};
rowvec charges = {8.0,1.0,1.0};
int nElectrons = 10;
mat nucleiPositions = zeros<mat>(3,3);
nucleiPositions.row(0) = O;
nucleiPositions.row(1) = H1;
nucleiPositions.row(2) = H2;
BasisFunctions* basisFunctions = new BasisFunctions;
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/O_431G.dat", 0);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_431G.dat", 1);
basisFunctions->addContracteds("../../HartreeFock/inFiles/basisSets/H_431G.dat", 2);
System *system = new System(basisFunctions, nucleiPositions, charges, nElectrons);
RMP *solver = new RMP(system,1);
HartreeFockFunc *func = new HartreeFockFunc(solver, system);
Minimizer *minimizer = new Minimizer(func);
minimizer->solve();
if (my_rank == 0){
cout << system->getNucleiPositions() << endl;
cout << setprecision(7) << system->getNucleiPositions()(1,0) << endl;
cout << "Energy min.: " << setprecision(14) << minimizer->getMinValue() << endl;
cout << "Energy max.: " << setprecision(14) << minimizer->getMaxValue() << endl;
}
} else {
if (my_rank == 0){
cout << "No valid run selected." << endl;
}
}
clock_t end = clock();
if (my_rank == 0){
cout << "Elapsed time: "<< (double(end - begin))/CLOCKS_PER_SEC << endl;
}
#ifdef RUN_MPI
MPI_Finalize();
#endif
return 0;
}