File GTOOverlapMatrixBlock.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

struct AngularMomentum

Public Functions

AngularMomentum(int lx = 0, int ly = 0, int lz = 0)

Public Members

int x

int y

int z

template<Utils::derivOrder O>
class GTOOverlapMatrixBlock

#include <GTOOverlapMatrixBlock.h>

This class calculates the overlap matrix block and its derivatives for two groups of orbitals on different atoms, each group of which shares the same angular momentum.

F.i. s-s, s-p, p-d, d-d, … according to the Obara-Saika method.

Public Types

template<>
using Value3D = Utils::AutomaticDifferentiation::Value3DType<O>

template<>
using Value1D = Utils::AutomaticDifferentiation::Value1DType<O>

Public Functions

GTOOverlapMatrixBlock()

Constructor initializing the angular momenta and indices of the orbitals used for the calculation.

Eigen::Matrix<Value3D, Eigen::Dynamic, Eigen::Dynamic> getMatrixBlock(const Utils::GtoExpansion &gA, const Utils::GtoExpansion &gB, const Eigen::Vector3d &Rab)

Getter for the matrix block calculated.

Private Functions

void addGTFContribution(int GTFA, int GTFB, const Utils::GtoExpansion &gA, const Utils::GtoExpansion &gB, const Eigen::Vector3d &Rab)

Eigen::Matrix<Value3D, Eigen::Dynamic, Eigen::Dynamic> computeBlock(const Utils::GtoExpansion &gA, const Utils::GtoExpansion &gB)

Value3D directionsProduct(const Value1D &X, const Value1D &Y, const Value1D &Z)

Value3D getKBase(double x, double y, double z, double fac)

void setRArray(double x, double y, double z, double expSum)

Private Members

const double sqrt3

const double pi

const Value1D nullValue

int startGTFA_

int startGTFB_

int nGTFsA_

int nGTFsB_

Eigen::Matrix<Value3D, Eigen::Dynamic, Eigen::Dynamic> result

template<>
AngularMomentum momenta[10]

template<>
int AOIndexes[10]

template<>
Value1D r[3]

template<>
Value1D p[3]

template<>
Value1D SDo[3][3][3]

Value3D KD

Value3D contributionD

Value1D Dist1

Value1D Dist2