#include <DiffClexParamPack.hh>

Detailed Description

container struct for storing a standalone value as 2D arrays of both autodiff Scalars doubles

Definition at line 120 of file DiffClexParamPack.hh.

Public Types
using	DiffScalar = DiffClexParamPack_impl::DiffScalar

Public Member Functions
	DiffScalarContainer (std::string const &_name, Index param_dim, Index num_params, Index _lbegin, bool _independent)
	DiffSclarContainer constructor. More...

Eigen::MatrixXd const &	grad (Index f) const
	Gradient of dependent function index f wrt the independent variables contained in here. More...

Eigen::MatrixXd const &	hess (Index f, Index a) const
	Hessian components of dependent function index f corresponding to independent variable index 'a' and all independent variables managed by this. More...

void	pre_eval (Index N)
	Must be called on each independent parameter before function evaluation if derivatives are desired. More...

void	post_eval (Index N)
	Must be called on each dependent parameter after function evaluation if derivatives are desired. More...

void	eval_double ()
	Copy values of autodiff scalars from m_data to m_data_double (matrix of doubles) in preparation for external access. More...

Index	linear_index_end () const
	Returns one past end of max linear index range allowed for this parameter set. More...

Public Attributes
std::string	m_name
	Name of the standalone value stored in this container. Should match name of associated key. More...

Index	lbegin
	linear offset for start of value index in linear array FADBAD forward (backward) autodiff types reference independent (dependent) via a linear index For a particular entry (i,j) into the 2d container for a specific type (e.g., "occ_site_func"), the linear index is defined as l=lbegin+i*m_cache.cols()+j More...

bool	m_independent
	Flag, set to true if this container holds independent values (false if dependent) More...

std::vector< std::vector< DiffScalar > >	m_data
	Stored data represented as autodif scalar type. More...

Eigen::MatrixXd	m_data_double
	Stored data, represented as matrix of doubles. More...

Eigen::MatrixXd	m_cache
	Derived data cache, represented as matrix of doubles. More...

Member Typedef Documentation

◆ DiffScalar

using CASM::DiffScalarContainer::DiffScalar = DiffClexParamPack_impl::DiffScalar

Definition at line 121 of file DiffClexParamPack.hh.

Constructor & Destructor Documentation

◆ DiffScalarContainer()

CASM::DiffScalarContainer::DiffScalarContainer	(	std::string const &	_name,
		Index	param_dim,
		Index	num_params,
		Index	_lbegin,
		bool	_independent
	)

inline

DiffSclarContainer constructor.

Parameters

_name	Name of the standalone value stored in this container, should match name of associated key
param_dim	Dimension of vector parameter (e.g., 3 for "disp_var"), corresponds to columns of m_data, m_data_double, etc
num_params	Number of vector parameters (e.g., 1 for global DoF, number of sites for local DoF), corresponds to rows of m_data, m_data_double, etc

Definition at line 155 of file DiffClexParamPack.hh.

Member Function Documentation

◆ eval_double()

void CASM::DiffScalarContainer::eval_double ( )

inline

Copy values of autodiff scalars from m_data to m_data_double (matrix of doubles) in preparation for external access.

Definition at line 227 of file DiffClexParamPack.hh.

◆ grad()

Eigen::MatrixXd const& CASM::DiffScalarContainer::grad ( Index f ) const

inline

Gradient of dependent function index f wrt the independent variables contained in here.

Parameters

f	secondary identifier denoting linear index of function F(f) among the set F of all dependent variables

Returns: matrix G, with G(i,j) = Grad[F(f)](l(i,j)), where 'l' is linear index of each (i,j) entry in m_data.

Definition at line 173 of file DiffClexParamPack.hh.

◆ hess()

Eigen::MatrixXd const& CASM::DiffScalarContainer::hess	(	Index	f,
		Index	a
	)		const

inline

Hessian components of dependent function index f corresponding to independent variable index 'a' and all independent variables managed by this.

Parameters

f	secondary identifier denoting linear index of function F(f) among the set F of all dependent variables
a	secondary identifier denoting linear index of independent variable 'a' amont the set of all independent variables

Returns: matrix H with M(i,j) = H[F(f)](a,l(i,j)), where 'l' is linear index of each (i,j) entry in m_data.

Definition at line 192 of file DiffClexParamPack.hh.

◆ linear_index_end()

Index CASM::DiffScalarContainer::linear_index_end ( ) const

inline

Returns one past end of max linear index range allowed for this parameter set.

Definition at line 237 of file DiffClexParamPack.hh.

◆ post_eval()

void CASM::DiffScalarContainer::post_eval ( Index N )

inline

Must be called on each dependent parameter after function evaluation if derivatives are desired.

Parameters

Total number of dependent parameters managed by DiffClexParamPack

Definition at line 216 of file DiffClexParamPack.hh.

◆ pre_eval()

void CASM::DiffScalarContainer::pre_eval ( Index N )

inline

Must be called on each independent parameter before function evaluation if derivatives are desired.

Parameters

Total number of independent parameters managed by DiffClexParamPack

Definition at line 204 of file DiffClexParamPack.hh.

Member Data Documentation

◆ lbegin

Index CASM::DiffScalarContainer::lbegin

linear offset for start of value index in linear array FADBAD forward (backward) autodiff types reference independent (dependent) via a linear index For a particular entry (i,j) into the 2d container for a specific type (e.g., "occ_site_func"), the linear index is defined as l=lbegin+i*m_cache.cols()+j

Definition at line 132 of file DiffClexParamPack.hh.

◆ m_cache

Eigen::MatrixXd CASM::DiffScalarContainer::m_cache

mutable

Derived data cache, represented as matrix of doubles.

Definition at line 146 of file DiffClexParamPack.hh.

◆ m_data

std::vector<std::vector<DiffScalar> > CASM::DiffScalarContainer::m_data

Stored data represented as autodif scalar type.

Definition at line 140 of file DiffClexParamPack.hh.

◆ m_data_double

Eigen::MatrixXd CASM::DiffScalarContainer::m_data_double

mutable

Stored data, represented as matrix of doubles.

Definition at line 143 of file DiffClexParamPack.hh.

◆ m_independent

bool CASM::DiffScalarContainer::m_independent

Flag, set to true if this container holds independent values (false if dependent)

Definition at line 136 of file DiffClexParamPack.hh.

◆ m_name

std::string CASM::DiffScalarContainer::m_name

Name of the standalone value stored in this container. Should match name of associated key.

Definition at line 125 of file DiffClexParamPack.hh.

The documentation for this struct was generated from the following file:

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/DiffClexParamPack.hh

Detailed Description

Public Types

Public Member Functions

Public Attributes

Member Typedef Documentation

◆ DiffScalar

Constructor & Destructor Documentation

◆ DiffScalarContainer()

Member Function Documentation

◆ eval_double()

◆ grad()

◆ hess()

◆ linear_index_end()

◆ post_eval()

◆ pre_eval()

Member Data Documentation

◆ lbegin

◆ m_cache

◆ m_data

◆ m_data_double

◆ m_independent

◆ m_name