File Global2c2eMatrix.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace nddo

namespace multipole

Functions

template<>
Utils::AutomaticDifferentiation::DerivativeType<Utils::derivativeType::first> getDerivative<Utils::derivativeType::first>(orbPair_index_t op1, orbPair_index_t op2) const

template<>
Utils::AutomaticDifferentiation::DerivativeType<Utils::derivativeType::second_atomic> getDerivative<Utils::derivativeType::second_atomic>(orbPair_index_t op1, orbPair_index_t op2) const

template<>
Utils::AutomaticDifferentiation::DerivativeType<Utils::derivativeType::second_full> getDerivative<Utils::derivativeType::second_full>(orbPair_index_t op1, orbPair_index_t op2) const

class Global2c2eMatrix

#include <Global2c2eMatrix.h>

This class calculates the two-center two-electron integrals in the global coordinate system.

Public Types

using orb_index_t = int

using orbPair_index_t = int

Public Functions

Global2c2eMatrix(int l1, int l2, const ChargeSeparationParameter &D1, const ChargeSeparationParameter &D2, const KlopmanParameter &r1, const KlopmanParameter &r2)

constructor of the Global2c2eMatrix, constaining the 2 centers 2 electrons integrals between two atoms.

Parameters

• l1: orbital angular momentum quantum number of the first orbital

• l2: orbital angular momentum quantum number of the second orbital

• D1:

• D2:

• r1:

• r2:

void setSymmetric(bool sym)

set whether the class refers to integrals within two elements of the same type.

Parameters

• sym: true if the elements are the same

template<Utils::derivOrder O>
void calculate(const Eigen::Vector3d &Rab)

template<Utils::derivativeType O>
Utils::AutomaticDifferentiation::DerivativeType<O> getDerivative(orb_index_t o1, orb_index_t o2, orb_index_t o3, orb_index_t o4) const

template<Utils::derivativeType O>
Utils::AutomaticDifferentiation::DerivativeType<O> getDerivative(orbPair_index_t op1, orbPair_index_t op2) const

double get(orb_index_t o1, orb_index_t o2, orb_index_t o3, orb_index_t o4) const

double get(orbPair_index_t op1, orbPair_index_t op2) const

orbPair_index_t getPairIndex(orb_index_t o1, orb_index_t o2) const

void output() const

Private Functions

Eigen::RowVector3d getFirstDerivative(orbPair_index_t op1, orbPair_index_t op2) const

Utils::AutomaticDifferentiation::Second3D getSecondDerivative(orbPair_index_t op1, orbPair_index_t op2) const

template<Utils::derivOrder O>
void evaluate()

template<Utils::derivOrder O>
Utils::AutomaticDifferentiation::Value3DType<O> evaluateMatrixElement(orbPair_index_t op1, orbPair_index_t op2)

Private Members

const int d1_

const int d2_

Global2c2eTerms terms_

const ChargeSeparationParameter &dist1

const ChargeSeparationParameter &dist2

const KlopmanParameter &rho1

const KlopmanParameter &rho2

Local2c2eMatrix<Utils::derivOrder::zero> localZero_

Local2c2eMatrix<Utils::derivOrder::one> localOne_

Local2c2eMatrix<Utils::derivOrder::two> localTwo_

OrbitalRotation<Utils::derivOrder::zero> rotationsZero_

OrbitalRotation<Utils::derivOrder::one> rotationsOne_

OrbitalRotation<Utils::derivOrder::two> rotationsTwo_

double R_

double RNormX_

double RNormY_

double RNormZ_

Utils::AutomaticDifferentiation::First3D nullDeriv

Utils::AutomaticDifferentiation::First3D oneDeriv

Eigen::MatrixXd globalMatrix_

Eigen::Matrix<Utils::AutomaticDifferentiation::First3D, Eigen::Dynamic, Eigen::Dynamic> globalMatrixOne_

Eigen::Matrix<Utils::AutomaticDifferentiation::Second3D, Eigen::Dynamic, Eigen::Dynamic> globalMatrixTwo_

bool sameElement_

TwoElectronIntegralIndexes pairIndexes_