File MatrixWithDerivatives.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.

template<>
struct MatrixType<derivOrder::one>

Public Types

template<>
using MType = Matrix1

template<>
struct MatrixType<derivOrder::two>

Public Types

template<>
using MType = Matrix2

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

Functions

template<>
MatrixWithDerivatives::Matrix0 &get<derivOrder::zero>()

template<>
MatrixWithDerivatives::Matrix1 &get<derivOrder::one>()

template<>
MatrixWithDerivatives::Matrix2 &get<derivOrder::two>()

template<>
const MatrixWithDerivatives::Matrix0 &get<derivOrder::zero>() const

template<>
const MatrixWithDerivatives::Matrix1 &get<derivOrder::one>() const

template<>
const MatrixWithDerivatives::Matrix2 &get<derivOrder::two>() const

class MatrixWithDerivatives

Container for a matrix and the derivatives of its elements. This class contains 3 matrices: val: contains the 0th order derivative of the elements. der: contains the 1th order derivative of the elements. It is thus a Eigen::Matrix of AutomaticDifferentiation::First3D elements. hes: contains the 2th order derivative of the elements. It is thus a Eigen::Matrix of AutomaticDifferentiation::Second3D elements.

Public Types

using Der0 = double

using Der1 = AutomaticDifferentiation::First3D

using Der2 = AutomaticDifferentiation::Second3D

using Matrix0 = Eigen::MatrixXd

using Matrix1 = Eigen::Matrix<Der1, Eigen::Dynamic, Eigen::Dynamic>

using Matrix2 = Eigen::Matrix<Der2, Eigen::Dynamic, Eigen::Dynamic>

using Matrix = typename MatrixType<o>::MType

Public Functions

MatrixWithDerivatives &operator+(const MatrixWithDerivatives &rhs)

MatrixWithDerivatives &operator+=(const MatrixWithDerivatives &rhs)

MatrixWithDerivatives &operator-(const MatrixWithDerivatives &rhs)

MatrixWithDerivatives &operator-=(const MatrixWithDerivatives &rhs)

MatrixWithDerivatives(int rows = 0, int cols = 0)

void setOrder(derivOrder o)

Der0 &v0(int i1, int i2)

Der1 &v1(int i1, int i2)

Der2 &v2(int i1, int i2)

const Der0 &v0(int i1, int i2) const

const Der1 &v1(int i1, int i2) const

const Der2 &v2(int i1, int i2) const

template<derivOrder O>
Matrix<O> &get()

template<derivOrder O>
const Matrix<O> &get() const

Matrix0 &get0()

Matrix1 &get1()

Matrix2 &get2()

const Matrix0 &get0() const

const Matrix1 &get1() const

const Matrix2 &get2() const

Eigen::MatrixXd getMatrixXd() const

Get a copy of the underlying matrix, without derivatives.

void reset(int dimension)

Alias for setDimension for the case where rows = cols

void setDimension(int rows, int cols)

Initializes the members with dimensions given as parameters.

void setBaseMatrix(const Eigen::MatrixXd &m)

Sets the base matrix to m. Implicitly calls setDimension with correct dimensions.

double getValue(int i, int j) const

Private Members

derivOrder order_

int nCols_ = 0

int nRows_ = 0

Matrix0 val

Matrix1 der

Matrix2 hes

template<derivOrder O>
struct MatrixType

Public Types

template<>
using MType = Matrix0

template<>
struct MatrixType<derivOrder::one>

Public Types

template<>
using MType = Matrix1

template<>
struct MatrixType<derivOrder::two>

Public Types

template<>
using MType = Matrix2