/*
* 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_AOMATRIX_H
#define VOTCA_XTP_AOMATRIX_H
#include <votca/xtp/aobasis.h>
namespace votca {
namespace xtp {
class AOMatrix {
public:
Index Dimension() { return _aomatrix.rows(); }
const Eigen::MatrixXd& Matrix() const { return _aomatrix; }
void Fill(const AOBasis& aobasis);
protected:
virtual void FillBlock(Eigen::Block<Eigen::MatrixXd>& matrix,
const AOShell& shell_row,
const AOShell& shell_col) const = 0;
Eigen::MatrixXd _aomatrix;
};
// derived class for kinetic energy
class AOKinetic : public AOMatrix {
protected:
void FillBlock(Eigen::Block<Eigen::MatrixXd>& matrix,
const AOShell& shell_row,
const AOShell& shell_col) const override;
};
// derived class for atomic orbital overlap
class AOOverlap : public AOMatrix {
public:
Eigen::MatrixXd FillShell(const AOShell& shell) const;
Index Removedfunctions() const { return removedfunctions; }
double SmallestEigenValue() const { return smallestEigenvalue; }
Eigen::MatrixXd Pseudo_InvSqrt(double etol);
Eigen::MatrixXd Sqrt();
Eigen::MatrixXd Primitive_Overlap(const AOGaussianPrimitive& g_row,
const AOGaussianPrimitive& g_col,
Index l_offset = 0) const;
protected:
void FillBlock(Eigen::Block<Eigen::MatrixXd>& matrix,
const AOShell& shell_row,
const AOShell& shell_col) const override;
private:
Index removedfunctions;
double smallestEigenvalue;
};
// derived class for atomic orbital Coulomb interaction
class AOCoulomb : public AOMatrix {
public:
Eigen::MatrixXd Pseudo_InvSqrt_GWBSE(const AOOverlap& auxoverlap,
double etol);
Eigen::MatrixXd Pseudo_InvSqrt(double etol);
Index Removedfunctions() const { return removedfunctions; }
protected:
void FillBlock(Eigen::Block<Eigen::MatrixXd>& matrix,
const AOShell& shell_row,
const AOShell& shell_col) const override;
private:
Index removedfunctions;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_AOMATRIX_H