/*
* 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_QM_PACKAGE_H
#define VOTCA_XTP_QM_PACKAGE_H
#include "votca/xtp/aobasis.h"
#include <votca/tools/property.h>
#include <votca/xtp/classicalsegment.h>
#include <votca/xtp/logger.h>
#include <votca/xtp/staticsite.h>
namespace votca {
namespace xtp {
class Orbitals;
// ========================================================================== //
// QMPackage base class for wrappers of ORCA, GAUSSIAN, NWCHEM etc //
// ========================================================================== //
class QMPackage {
public:
virtual ~QMPackage() = default;
virtual std::string getPackageName() const = 0;
virtual void Initialize(tools::Property& options) = 0;
/// writes a coordinate file WITHOUT taking into account PBCs
virtual bool WriteInputFile(const Orbitals& orbitals) = 0;
virtual bool Run() = 0;
virtual bool ParseLogFile(Orbitals& orbitals) = 0;
virtual bool ParseMOsFile(Orbitals& orbitals) = 0;
virtual void CleanUp() = 0;
template <class MMRegion>
void AddRegion(const MMRegion& mmregion) {
using Segmenttype =
typename std::iterator_traits<typename MMRegion::iterator>::value_type;
using Sitetype = typename std::iterator_traits<
typename Segmenttype::iterator>::value_type;
for (const Segmenttype& segment : mmregion) {
for (const Sitetype& site : segment) {
_externalsites.push_back(
std::unique_ptr<StaticSite>(new Sitetype(site)));
}
}
if (!_write_charges) {
_write_charges = true;
WriteChargeOption();
}
}
void setRunDir(const std::string& run_dir) { _run_dir = run_dir; }
void setInputFileName(const std::string& input_file_name) {
_input_file_name = input_file_name;
}
void setLogFileName(const std::string& log_file_name) {
_log_file_name = log_file_name;
}
void setMOsFileName(const std::string& mo_file) { _mo_file_name = mo_file; }
void setLog(Logger* pLog) { _pLog = pLog; }
void setCharge(Index charge) {
_charge = charge;
_spin = std::abs(charge) + 1;
}
bool GuessRequested() const { return _write_guess; }
virtual StaticSegment GetCharges() const = 0;
virtual Eigen::Matrix3d GetPolarizability() const = 0;
protected:
struct MinimalMMCharge {
MinimalMMCharge(const Eigen::Vector3d& pos, double q) : _pos(pos), _q(q){};
Eigen::Vector3d _pos;
double _q;
};
void ParseCommonOptions(tools::Property& options);
virtual void WriteChargeOption() = 0;
std::vector<MinimalMMCharge> SplitMultipoles(const StaticSite& site) const;
void ReorderOutput(Orbitals& orbitals) const;
Eigen::MatrixXd ReorderMOsBack(const Orbitals& orbitals) const;
bool isLinker(std::string name, std::vector<std::string> linker_names);
std::vector<std::string> GetLineAndSplit(std::ifstream& input_file,
const std::string separators) const;
Index _charge;
Index _spin; // 2S+1
std::string _memory;
std::string _options;
std::string _executable;
std::string _input_file_name;
std::string _log_file_name;
std::string _mo_file_name;
std::string _run_dir;
std::string _basisset_name;
std::string _auxbasisset_name;
std::string _ecp_name;
std::string _shell_file_name;
std::string _scratch_dir;
bool _is_optimization = false;
std::string _cleanup = "";
bool _get_charges = false;
bool _write_guess = false;
bool _write_charges = false;
bool _write_basis_set = false;
bool _write_auxbasis_set = false;
bool _write_pseudopotentials = false;
Logger* _pLog;
std::vector<std::unique_ptr<StaticSite> > _externalsites;
double _dpl_spacing = 0.1;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_QM_PACKAGE_H