21#ifndef VOTCA_XTP_DENSITYANALYSIS_H
22#define VOTCA_XTP_DENSITYANALYSIS_H
28#include <boost/filesystem.hpp>
39 std::string
Identify()
const {
return "densityanalysis"; }
63 log_.setMultithreading(
true);
65 log_.setCommonPreface(
"\n... ...");
69 <<
" Loading QM data from " <<
orbfile_ << std::flush;
void Initialize(tools::Property &options)
void AnalyzeDensity(const Orbitals &orbitals)
tools::Property gyration_options_
void ParseOptions(const tools::Property &user_options)
std::string Identify() const
Calculator name.
Logger is used for thread-safe output of messages.
container for molecular orbitals
void ReadFromCpt(const std::string &filename)
#define XTP_LOG(level, log)
base class for all analysis tools
static Level current_level