/*
* Copyright 2009-2020 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_MOLDEN_H
#define VOTCA_XTP_MOLDEN_H
// Local VOTCA includes
#include "votca/xtp/logger.h"
#include "votca/xtp/orbitals.h"
#include "votca/xtp/orbreorder.h"
#include "votca/xtp/qmtool.h"
#include <fstream>
namespace votca {
namespace xtp {
class Molden {
public:
Molden(Logger& log) : _log(log){};
~Molden() = default;
void WriteFile(const std::string& filename, const Orbitals& orbitals) const;
void setBasissetInfo(const std::string& basisset_name,
const std::string& aux_basisset_name) {
_basisset_name = basisset_name;
_aux_basisset_name = aux_basisset_name;
}
void parseMoldenFile(const std::string& filename, Orbitals& orbitals) const;
private:
// clang-format off
Logger& _log;
std::array<Index,49> _multipliers={{
1, //s
1,1,1, //p
1,1,1,1,1, //d
-1,1,1,1,1,1,-1, //f
-1,-1,1,1,1,1,1,-1,-1, //g
-1,-1,-1,1,1,1,1,1,-1,-1,-1, //h
-1,-1,-1,-1,1,1,1,1,1,-1,-1,-1,-1 //i
}};
std::array<Index, 49> _reorderList={{
0, //s
1,-1,0, //p
0,1,-1,2,-2, //d
0,1,-1,2,-2,3,-3, //f
0,1,-1,2,-2,3,-3,4,-4, //g
0,1,-1,2,-2,3,-3,4,-4,5,-5, //h
0,1,-1,2,-2,3,-3,4,-4,5,-5,6,-6 //i
}};
// clang-format on
std::string _basisset_name;
std::string _aux_basisset_name;
void writeAtoms(const Orbitals& orbitals, std::ofstream& outFile) const;
void writeMOs(const Orbitals& orbitals, std::ofstream& outFile) const;
void writeBasisSet(const Orbitals& orbitals, std::ofstream& outFile) const;
std::string readAtoms(QMMolecule& mol, const std::string& units,
std::ifstream& input_file) const;
std::string readMOs(Orbitals& orbitals, std::ifstream& input_file) const;
void addBasissetInfo(Orbitals& orbitals) const;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_MOLDEN_H