/*
* 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.
*
*/
// Local VOTCA includes
#include "votca/xtp/segment.h"
#include "votca/xtp/atomcontainer.h"
namespace votca {
namespace xtp {
double Segment::getApproxSize() const {
std::pair<Eigen::Vector3d, Eigen::Vector3d> minmax = CalcSpatialMinMax();
return (minmax.first - minmax.second).norm();
}
const Atom* Segment::getAtom(Index id) const {
for (const Atom& atom : *this) {
if (atom.getId() == id) {
return &atom;
}
}
return nullptr;
}
void Segment::WriteToCpt(CheckpointWriter& w) const {
AtomContainer<Atom>::WriteToCpt(w);
w(_molecule_ids, "mol_ids");
w(_U_xX_nN.getValue(QMStateType::Electron), "U_xX_nN_e");
w(_U_xX_nN.getValue(QMStateType::Hole), "U_xX_nN_h");
w(_U_xX_nN.getValue(QMStateType::Singlet), "U_xX_nN_s");
w(_U_xX_nN.getValue(QMStateType::Triplet), "U_xX_nN_t");
w(_U_nX_nN.getValue(QMStateType::Electron), "U_nX_nN_e");
w(_U_nX_nN.getValue(QMStateType::Hole), "U_nX_nN_h");
w(_U_nX_nN.getValue(QMStateType::Singlet), "U_nX_nN_s");
w(_U_nX_nN.getValue(QMStateType::Triplet), "U_nX_nN_t");
w(_U_xN_xX.getValue(QMStateType::Electron), "U_xN_xX_e");
w(_U_xN_xX.getValue(QMStateType::Hole), "U_xN_xX_h");
w(_U_xN_xX.getValue(QMStateType::Singlet), "U_xN_xX_s");
w(_U_xN_xX.getValue(QMStateType::Triplet), "U_xN_xX_t");
w(_site_eng.getValue(QMStateType::Electron), "site_eng_e");
w(_site_eng.getValue(QMStateType::Hole), "site_eng_h");
w(_site_eng.getValue(QMStateType::Singlet), "site_eng_s");
w(_site_eng.getValue(QMStateType::Triplet), "site_eng_t");
}
void Segment::ReadFromCpt(CheckpointReader& r) {
AtomContainer<Atom>::ReadFromCpt(r);
r(_molecule_ids, "mol_ids");
double value;
r(value, "U_xX_nN_e");
_U_xX_nN.setValue(value, QMStateType::Electron);
r(value, "U_xX_nN_h");
_U_xX_nN.setValue(value, QMStateType::Hole);
r(value, "U_xX_nN_s");
_U_xX_nN.setValue(value, QMStateType::Singlet);
r(value, "U_xX_nN_t");
_U_xX_nN.setValue(value, QMStateType::Triplet);
r(value, "U_nX_nN_e");
_U_nX_nN.setValue(value, QMStateType::Electron);
r(value, "U_nX_nN_h");
_U_nX_nN.setValue(value, QMStateType::Hole);
r(value, "U_nX_nN_s");
_U_nX_nN.setValue(value, QMStateType::Singlet);
r(value, "U_nX_nN_t");
_U_nX_nN.setValue(value, QMStateType::Triplet);
r(value, "U_xN_xX_e");
_U_xN_xX.setValue(value, QMStateType::Electron);
r(value, "U_xN_xX_h");
_U_xN_xX.setValue(value, QMStateType::Hole);
r(value, "U_xN_xX_s");
_U_xN_xX.setValue(value, QMStateType::Singlet);
r(value, "U_xN_xX_t");
_U_xN_xX.setValue(value, QMStateType::Triplet);
r(value, "site_eng_e");
_site_eng.setValue(value, QMStateType::Electron);
r(value, "site_eng_h");
_site_eng.setValue(value, QMStateType::Hole);
r(value, "site_eng_s");
_site_eng.setValue(value, QMStateType::Singlet);
r(value, "site_eng_t");
_site_eng.setValue(value, QMStateType::Triplet);
}
} // namespace xtp
} // namespace votca