/*
* Copyright 2009-2019 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#pragma once
#ifndef VOTCA_XTP_ESP2MULTIPOLE_H
#define VOTCA_XTP_ESP2MULTIPOLE_H
#include <boost/filesystem.hpp>
#include <stdio.h>
#include <votca/tools/property.h>
#include <votca/xtp/classicalsegment.h>
#include <votca/xtp/espfit.h>
#include <votca/xtp/logger.h>
#include <votca/xtp/orbitals.h>
namespace votca {
namespace xtp {
class Esp2multipole {
public:
Esp2multipole(Logger& log) : _log(log) {
_pairconstraint.resize(0);
_regionconstraint.resize(0);
}
std::string Identify() { return "esp2multipole"; }
void Initialize(tools::Property& options);
StaticSegment Extractingcharges(const Orbitals& orbitals) const;
std::string GetStateString() const { return _state.ToString(); }
private:
void PrintDipoles(const Orbitals& orbitals, const StaticSegment& seg) const;
QMState _state;
std::string _method;
std::string _gridsize;
bool _use_mulliken;
bool _use_lowdin;
bool _use_CHELPG;
bool _do_svd;
double _conditionnumber;
Logger& _log;
std::vector<std::pair<Index, Index> > _pairconstraint; // pairconstraint[i]
// is all the
// atomindices which
// have the same
// charge
std::vector<QMFragment<double> > _regionconstraint;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_ESP2MULTIPOLE_H