本文整理汇总了C++中Basis::getCharges方法的典型用法代码示例。如果您正苦于以下问题：C++ Basis::getCharges方法的具体用法？C++ Basis::getCharges怎么用？C++ Basis::getCharges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Basis的用法示例。
在下文中一共展示了Basis::getCharges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: print
// Print out the basis set specification in the format:
// (example is C atom in 3-21G basis set)
// BASIS: 6-31G
// Total no. of cgbfs: 9
// Total no. of primitives: 9
// ===============
// Specification
// ===============
// Atom Shell #CGBFs #Prims
// ......................................
// C s 3 6
// p 6 3
// (if full = true, then continue with this)
// ===============
// Basis Functions
// ===============
// Atom Shell BF Coeff Exponent
// .................................................
// C s 1 0.0617669 172.2560
// 0.358794 25.91090
// 0.700713 5.533350
// etc...
void Logger::print(Basis& b, bool full) const
{
// Collect the data needed for printing
int nbfs = b.getNBFs(); // Store number of cgbfs and prims
int nprims = 0;
Vector qs = b.getCharges();
// Sort the qs and get rid of duplicates
qs.sort();
Vector qtemp(qs.size());
qtemp[0] = qs(0);
int k = 1;
for (int i = 1; i < qs.size(); i++){
if (qs(i) != qtemp[k-1]){
qtemp[k] = qs(i);
k++;
}
}
qs = qtemp;
qs.resizeCopy(k);
// Now sum over all basis functions to get the number of prims
Vector c(3); c[0] = 0.0; c[1] = 0.0; c[2] = 0.0;
BF bftemp(c, 0, 0, 0, c, c);
for (int i = 0; i < nbfs; i++){
bftemp = b.getBF(i);
nprims += bftemp.getNPrims();
}
// Start printing
title("Basis Set");
outfile << "BASIS: " << b.getName() << "\n";
outfile << "Total no. of cgbfs: " << nbfs << "\n";
outfile << "Total no. of prims: " << nprims << "\n";
title("Specification");
outfile << std::setw(8) << "Atom";
outfile << std::setw(8) << "Shell";
outfile << std::setw(8) << "#CGBFs";
outfile << std::setw(8) << "#Prims\n";
outfile << std::string(35, '.') << "\n";
// loop over the atom types
outfile << std::setprecision(2);
Vector subshells; Vector sublnums;
for (int i = 0; i < k; i++){
int nc = 0; int np = 0;
outfile << std::setw(8) << getAtomName(qs(i));
subshells = b.getShells(qs[i]);
sublnums = b.getLnums(qs[i]);
outfile << std::setw(8) << getShellName(sublnums[0]);
outfile << std::setw(8) << subshells[0];
for (int j = 0; j < subshells[0]; j++){
np += b.getBF(qs[i], j).getNPrims();
}
nc += subshells[0];
outfile << std::setw(8) << np << "\n";
for (int j = 1; j < subshells.size(); j++){
outfile << std::setw(8) << "";
outfile << std::setw(8) << getShellName(sublnums[j]);
outfile << std::setw(8) << subshells[j];
np = 0;
for (int l = 0; l < subshells[j]; l++){
np += b.getBF(qs[i], nc + l).getNPrims();
}
nc += subshells[j];
outfile << std::setw(8) << np << "\n";
}
}
outfile << std::setprecision(8);
// Now print out basis functions if required
if (full) {
title("Basis Functions");
outfile << std::setw(8) << "Atom";
//.........这里部分代码省略.........