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<Utils::derivOrder::one>¶

Public Types

template<> using MType = Matrix1 ¶

template<> struct MatrixType<Utils::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<Utils::derivOrder::zero>()¶

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

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

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

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

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

class MatrixWithDerivatives

#include <MatrixWithDerivatives.h>

Container for a matrix and the derivatives of its elements.

Public Types

using Der0 = double¶

using Der1 = Utils::AutomaticDifferentiation::First3D ¶

using Der2 = Utils::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(int rows = 0, int cols = 0)¶

void setOrder(Utils::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<Utils::derivOrder O> Matrix<O> &get()¶

template<Utils::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 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

Utils::derivOrder order_¶

int nCols_ = 0¶

int nRows_ = 0¶

Matrix0 val¶

Matrix1 der¶

Matrix2 hes¶

template<Utils::derivOrder O> struct MatrixType¶

Public Types

template<> using MType = Matrix0 ¶

template<> struct MatrixType<Utils::derivOrder::one>

Public Types

template<> using MType = Matrix1

template<> struct MatrixType<Utils::derivOrder::two>

Public Types

template<> using MType = Matrix2