dftgradient.h

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/*
 *            Copyright 2009-2024 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.
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// Analytic DFT nuclear gradient terms (nuclear repulsion, RI-J, RI-K),
// assembled from the integral derivatives of libint2_derivative_calls.cc.
// All functions return dE/dR as (Natoms x 3) in Hartree/Bohr.
 
#pragma once
#ifndef VOTCA_XTP_DFTGRADIENT_H
#define VOTCA_XTP_DFTGRADIENT_H
 
// Local VOTCA includes
#include "aobasis.h"
#include "qmmolecule.h"
 
namespace votca {
namespace xtp {
 
class DFTGradient {
 public:
  static Eigen::MatrixXd NuclearRepulsionDerivative(const QMMolecule& mol);

  static Eigen::MatrixXd RIJGradient(const Eigen::MatrixXd& density,
                                     const AOBasis& auxbasis,
                                     const AOBasis& dftbasis);

  static Eigen::MatrixXd RIKGradient(const Eigen::MatrixXd& occ_mo_coeffs,
                                     const AOBasis& auxbasis,
                                     const AOBasis& dftbasis);
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_DFTGRADIENT_H