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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2018 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* This file is part of Psi4.
*
* Psi4 is free software; you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, version 3.
*
* Psi4 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 Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with Psi4; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
#ifndef _psi_src_lib_libmints_eri_h
#define _psi_src_lib_libmints_eri_h
#include <libint/libint.h>
#include <libderiv/libderiv.h>
#include "psi4/libmints/twobody.h"
namespace psi {
class BasisSet;
class TwoBodyAOInt;
class IntegralFactory;
class Fjt;
class AOShellCombinationsIterator;
class CorrelationFactor;
/**
* \ingroup MINTS
* Structure to hold precomputed shell pair information
*/
typedef struct ShellPair_typ {
//! Shells for this information.
int i, j;
//! Matrix over primitives with x, y, z coordinate of average Gaussian
double *** P;
//! Distance between shell i and shell j centers
double AB[3];
//! Distance between P and shell i center
double *** PA;
//! Distance between P and shell j center
double *** PB;
//! Array of alphas for both centers
double * ai, * aj;
//! Array of the gammas (ai + aj)
double ** gamma;
//! Contraction coefficients
double * ci, * cj;
//! Overlap between primitives on i and j
double ** overlap;
} ShellPair;
/*! \ingroup MINTS
* \class ERI
* \brief Capable of computing two-electron repulsion integrals.
*/
class TwoElectronInt : public TwoBodyAOInt
{
protected:
//! Libint object.
Libint_t libint_;
//! Libderiv object
Libderiv_t libderiv_;
//! Maximum cartesian class size.
int max_cart_;
//! Computes the fundamental
Fjt *fjt_;
//! Computes the ERIs between four shells.
size_t compute_quartet(int, int, int, int);
//! Computes the ERI derivatives between four shells.
size_t compute_quartet_deriv1(int, int, int, int);
//! Computes the ERI second derivative between four shells.
size_t compute_quartet_deriv2(int, int, int, int);
//! Form shell pair information. Must be smart enough to handle arbitrary basis sets
void init_shell_pairs12();
void init_shell_pairs34();
//! Free shell pair information
void free_shell_pairs12();
void free_shell_pairs34();
//! Should we use shell pair information?
bool use_shell_pairs_;
//! Stack memory pointer, used in init_shell_pairs, freed in destructor
double *stack12_, *stack34_;
//! Shell pair information
ShellPair **pairs12_, **pairs34_;
//! Evaluates how much memory (in doubles) is needed to store shell pair data
size_t memory_to_store_shell_pairs(const std::shared_ptr<BasisSet>&, const std::shared_ptr<BasisSet>&);
//! Original shell index requested
int osh1_, osh2_, osh3_, osh4_;
//! Were the indices permuted?
bool p13p24_, p12_, p34_;
public:
//! Constructor. Use an IntegralFactory to create this object.
TwoElectronInt(const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~TwoElectronInt();
/// Compute ERIs between 4 shells. Result is stored in buffer.
size_t compute_shell(const AOShellCombinationsIterator&);
/// Compute ERIs between 4 shells. Result is stored in buffer.
virtual size_t compute_shell(int, int, int, int);
/// Compute ERI derivatives between 4 shells. Result is stored in buffer.
virtual size_t compute_shell_deriv1(int, int, int, int);
/// Compute ERI second derivatives between 4 sheels. Result is stored in buffer.
virtual size_t compute_shell_deriv2(int, int, int, int);
};
class ERI : public TwoElectronInt
{
public:
ERI(const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~ERI();
};
class F12 : public TwoElectronInt
{
public:
F12(std::shared_ptr<CorrelationFactor> cf, const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~F12();
};
class F12Scaled : public TwoElectronInt
{
public:
F12Scaled(std::shared_ptr<CorrelationFactor> cf, const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~F12Scaled();
};
class F12Squared : public TwoElectronInt
{
public:
F12Squared(std::shared_ptr<CorrelationFactor> cf, const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~F12Squared();
};
class F12G12 : public TwoElectronInt
{
public:
F12G12(std::shared_ptr<CorrelationFactor> cf, const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~F12G12();
};
class F12DoubleCommutator : public TwoElectronInt
{
public:
F12DoubleCommutator(std::shared_ptr<CorrelationFactor> cf, const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~F12DoubleCommutator();
};
class ErfERI : public TwoElectronInt
{
public:
ErfERI(double omega, const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~ErfERI();
void setOmega(double omega);
};
class ErfComplementERI : public TwoElectronInt
{
public:
ErfComplementERI(double omega, const IntegralFactory* integral, int deriv=0, bool use_shell_pairs=false);
virtual ~ErfComplementERI();
void setOmega(double omega);
};
}
#endif
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