/*
* 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_BSE_OPERATOR_H
#define VOTCA_XTP_BSE_OPERATOR_H
// Local VOTCA includes
#include "eigen.h"
#include "matrixfreeoperator.h"
#include "threecenter.h"
namespace votca {
namespace xtp {
struct BSEOperator_Options {
Index homo;
Index rpamin;
Index qpmin;
Index vmin;
Index cmax;
};
template <Index cqp, Index cx, Index cd, Index cd2>
class BSE_OPERATOR : public MatrixFreeOperator {
public:
BSE_OPERATOR(const Eigen::VectorXd& Hd_operator, const TCMatrix_gwbse& Mmn,
const Eigen::MatrixXd& Hqp)
: _epsilon_0_inv(Hd_operator), _Mmn(Mmn), _Hqp(Hqp){};
void configure(BSEOperator_Options opt);
Eigen::RowVectorXd OperatorRow(Index index) const override;
bool useBlock() const override { return cx != 0; }
Index getBlocksize() const override { return Index(_bse_ctotal); }
Eigen::MatrixXd OperatorBlock(Index row, Index col) const override;
private:
Eigen::RowVectorXd Hqp_row(Index index) const;
Eigen::RowVectorXd Hd_row(Index index) const;
Eigen::RowVectorXd Hd2_row(Index index) const;
Eigen::MatrixXd HxBlock(Index row, Index col) const;
BSEOperator_Options _opt;
Index _bse_size;
Index _bse_vtotal;
Index _bse_ctotal;
Index _bse_cmin;
const Eigen::VectorXd& _epsilon_0_inv;
const TCMatrix_gwbse& _Mmn;
const Eigen::MatrixXd& _Hqp;
};
// type defs for the different operators
typedef BSE_OPERATOR<1, 2, 1, 0> SingletOperator_TDA;
typedef BSE_OPERATOR<1, 0, 1, 0> TripletOperator_TDA;
typedef BSE_OPERATOR<1, 4, 1, 1> SingletOperator_BTDA_ApB;
typedef BSE_OPERATOR<1, 0, 1, 1> TripletOperator_BTDA_ApB;
typedef BSE_OPERATOR<1, 0, 1, -1> Operator_BTDA_AmB;
typedef BSE_OPERATOR<0, 2, 0, 1> SingletOperator_BTDA_B;
typedef BSE_OPERATOR<1, 0, 0, 0> HqpOperator;
typedef BSE_OPERATOR<0, 1, 0, 0> HxOperator;
typedef BSE_OPERATOR<0, 0, 1, 0> HdOperator;
typedef BSE_OPERATOR<0, 0, 0, 1> Hd2Operator;
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_BSE_OPERATOR_H