void FGaussShell::Print( std::ostream &out ) const
{
using fmt::ff;
using fmt::fi;
using fmt::fe;
out << "vCenter: (" << ff(vCenter[0],6,4) << " " << ff(vCenter[1],7,4) << " " << ff(vCenter[2],6,4) << ") "
<< "iCenter: " << fi(iCenter,3) << "\n"
<< *pFn;
}
void FGaussShell::PrintAligned( std::ostream &xout, uint Indent ) const
{
using namespace fmt;
std::streampos
p0 = xout.tellp(),
p1;
// xout << fi(iCenter, 3) << " "
xout << fi(pFn->Contractions.size(), 3) << ":"
<< "spdfghiklm"[AngularMomentum()]
<< " "
<< ff(vCenter[0],8,4) << " " << ff(vCenter[1],8,4) << " " << ff(vCenter[2],8,4)
<< " ";
p1 = xout.tellp();
for ( uint iExp = 0; iExp < pFn->Exponents.size(); ++ iExp ){
if ( iExp != 0 ){
xout << "\n";
for ( uint i = 0; i < Indent + p1 - p0; ++ i )
xout << " ";
}
xout << fmt::ff(pFn->Exponents[iExp],16,7) << " ";
double
fRenorm = 1.0/GaussNormalizationSpher( pFn->Exponents[iExp], pFn->AngularMomentum );
// fRenorm = 1.;
std::stringstream
str;
for ( uint iCo = 0; iCo < pFn->Contractions.size(); ++ iCo ){
aic::FGaussBfn::FContraction const
&Co = pFn->Contractions[iCo];
uint
w = 9, p = 5;
if ( Co.nBegin <= iExp && iExp < Co.nEnd ) {
str << " " << fmt::ff(Co.Coeffs[iExp - Co.nBegin]*fRenorm, w, p);
} else {
str << " " << fmt::fc(" - - - -", w);
}
}
std::string
s = str.str();
while( !s.empty() && (s[s.size()-1] == ' ' || s[s.size()-1] == '-' ) )
s.resize(s.size() - 1);
xout << s;
}
}
void FGaussBfn::Print( std::ostream &out ) const
{
using fmt::ff;
using fmt::fi;
using fmt::fe;
out << "AngMom: " << AngularMomentum << " "
/* << "vCenter: (" << ff(vCenter[0],6,4) << " " << ff(vCenter[1],7,4) << " " << ff(vCenter[2],6,4) << ") "
<< "iCenter: " << fi(iCenter,3) << ""*/
<< "\nExponents:\n ";
int wd = 10;
for ( uint i = 0; i < Exponents.size(); ++ i )
out << " " << fe(Exponents[i],wd,4);
out << "\n";
out << "Contractions:\n";
for ( uint iCo = 0; iCo < Contractions.size(); ++ iCo ) {
out << " " << fi(iCo,2) << ": ";
FContraction const &co = Contractions[iCo];
for ( uint iExp = 0; iExp < Exponents.size(); ++ iExp ) {
double r = 0.0;
if ( iExp >= co.nBegin && iExp < co.nEnd )
r = co.Coeffs[iExp - co.nBegin];
out << " " << ff(r,wd,6);
}
out << " [" << co.nBegin << "--" << co.nEnd - 1 << "]";
out << "\n";
}
out << "\n";
#ifdef _DEBUG
out << "Primitive contributions:\n";
for ( uint iExp = 0; iExp < PrimContribs.size(); ++ iExp ) {
out << " " << fi(iExp,2) << ": ";
FContraction const &pc = PrimContribs[iExp];
for ( uint iCo = 0; iCo < Contractions.size(); ++ iCo ) {
double r = 0.0;
if ( iCo >= pc.nBegin && iCo < pc.nEnd )
r = pc.Coeffs[iCo - pc.nBegin];
out << " " << ff(r,wd,6);
}
out << " [" << pc.nBegin << "--" << pc.nEnd - 1 << "]";
out << "\n";
}
// out << "\n";
#endif
}
