/*
* 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_AOMATRIX_H
#define VOTCA_XTP_AOMATRIX_H
// Local VOTCA includes
#include "aobasis.h"
namespace votca {
namespace xtp {
class AOMatrix {
public:
virtual void Fill(const AOBasis& aobasis) = 0;
virtual Index Dimension() = 0;
using MatrixLibInt =
Eigen::Matrix<double, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor>;
};
// derived class for kinetic energy
class AOKinetic : public AOMatrix {
public:
void Fill(const AOBasis& aobasis) final;
Index Dimension() final { return _aomatrix.rows(); }
const Eigen::MatrixXd& Matrix() const { return _aomatrix; }
private:
Eigen::MatrixXd _aomatrix;
};
// derived class for atomic orbital overlap
class AOOverlap : public AOMatrix {
public:
void Fill(const AOBasis& aobasis) final;
Index Dimension() final { return _aomatrix.rows(); }
const Eigen::MatrixXd& Matrix() const { return _aomatrix; }
Eigen::MatrixXd singleShellOverlap(const AOShell& shell) const;
Index Removedfunctions() const { return removedfunctions; }
double SmallestEigenValue() const { return smallestEigenvalue; }
Eigen::MatrixXd Pseudo_InvSqrt(double etol);
Eigen::MatrixXd Sqrt();
private:
Index removedfunctions;
double smallestEigenvalue;
Eigen::MatrixXd _aomatrix;
};
// derived class for atomic orbital Coulomb interaction
class AOCoulomb : public AOMatrix {
public:
void Fill(const AOBasis& aobasis) final;
Index Dimension() final { return _aomatrix.rows(); }
const Eigen::MatrixXd& Matrix() const { return _aomatrix; }
Eigen::MatrixXd Pseudo_InvSqrt_GWBSE(const AOOverlap& auxoverlap,
double etol);
Eigen::MatrixXd Pseudo_InvSqrt(double etol);
Index Removedfunctions() const { return removedfunctions; }
private:
void computeCoulombIntegrals(const AOBasis& aobasis);
Index removedfunctions;
Eigen::MatrixXd _aomatrix;
};
/* derived class for atomic orbital electrical dipole matrices, required for
* electrical transition dipoles
*/
class AODipole : public AOMatrix {
public:
void Fill(const AOBasis& aobasis) final;
Index Dimension() final { return _aomatrix[0].rows(); }
const std::array<Eigen::MatrixXd, 3>& Matrix() const { return _aomatrix; }
void setCenter(const Eigen::Vector3d& r) {
for (Index i = 0; i < 3; i++) {
_r[i] = r[i];
}
} // definition of a center around which the moment should be calculated
private:
std::array<Eigen::MatrixXd, 3> _aomatrix;
std::array<libint2::Shell::real_t, 3> _r = {0, 0, 0};
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_AOMATRIX_H