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/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file integral_matrix_wrappers.h
@brief Wrapper routines for different parts of the integral code,
including conversion of matrices from/to the hierarchical matrix
library (HML) format.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef INTEGRAL_MATRIX_WRAPPERS_HEADER
#define INTEGRAL_MATRIX_WRAPPERS_HEADER
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "integrals_2el.h"
int
compute_V_sparse(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const Molecule& molecule,
ergo_real threshold,
ergo_real boxSize,
symmMatrix & V,
std::vector<int> const & permutationHML,
ergo_real & result_nuclearRepulsionEnergy);
int
compute_V_sparse_hierarchical(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const Molecule& molecule,
ergo_real threshold,
ergo_real boxSize,
symmMatrix & V,
std::vector<int> const & permutationHML,
ergo_real & result_nuclearRepulsionEnergy);
int
compute_gradient_of_nucl_and_trDV(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const Molecule& molecule,
ergo_real threshold,
ergo_real boxSize,
const symmMatrix & densityMatrix_sparse,
std::vector<int> const & permutationHML,
ergo_real* result_gradient_list);
ergo_real
get_electron_nuclear_attraction_energy(const IntegralInfo& integralInfo,
const Molecule& molecule,
const BasisInfoStruct& basisInfo,
const symmMatrix & D,
ergo_real threshold_integrals_1el,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML);
int
compute_T_sparse_linear(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
ergo_real threshold,
ergo_real boxSize,
symmMatrix & T,
std::vector<int> const & permutationHML);
int
compute_overlap_matrix_sparse(const BasisInfoStruct& basisInfo,
symmMatrix & S_symm,
std::vector<int> const & permutationHML);
/** compute_R_matrix_sparse computes the overlap matrix between two
different basis sets.
*/
int
compute_R_matrix_sparse(const BasisInfoStruct & basisInfo_A,
const BasisInfoStruct & basisInfo_B,
normalMatrix & result_R,
ergo_real sparse_threshold,
std::vector<int> const & matrixPermutationVec_A,
std::vector<int> const & matrixPermutationVec_B);
int
compute_operator_matrix_sparse_symm(const BasisInfoStruct& basisInfo,
int pow_x,
int pow_y,
int pow_z,
symmMatrix & A_symm,
std::vector<int> const & permutationHML);
int
compute_J_by_boxes_sparse(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const JK::Params& J_K_params,
symmMatrix & J,
const symmMatrix & densityMatrix_sparse,
std::vector<int> const & permutationHML);
int
compute_K_by_boxes_sparse(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const JK::ExchWeights & CAM_params,
const JK::Params& J_K_params,
symmMatrix & K,
symmMatrix & densityMatrix_sparse,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML);
int
compute_K_by_boxes_sparse_nosymm(const BasisInfoStruct& basisInfo,
const IntegralInfo& integralInfo,
const JK::ExchWeights & CAM_params,
const JK::Params& J_K_params,
normalMatrix & K,
normalMatrix & densityMatrix_sparse,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML);
#endif
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