PROJECT_NS::Kernel_Elec Class Reference

this class implements calculation/utils for electronic DOFs: More...

#include <Kernel_Elec.h>

Inheritance diagram for PROJECT_NS::Kernel_Elec:

Collaboration diagram for PROJECT_NS::Kernel_Elec:

Public Member Functions
virtual const std::string	getName ()
	Get the name of the kernel.
virtual int	getType () const
	Get the type of the kernel.
void	setInputParam (std::shared_ptr< Param > &PM)
	Set input parameters for the kernel and its children.
void	setInputDataSet (std::shared_ptr< DataSet > &DS)
	Set input data set for the kernel and its children.
std::shared_ptr< Param >	getParam () const
	Get the parameter associated with the kernel.
std::shared_ptr< DataSet >	getDataSet () const
	Get the data set associated with the kernel.
Status &	initializeKernel (Status &stat)
	Prepare initial conditions for the kernel and its children.
Status &	executeKernel (Status &stat)
	Execute the kernel's algorithm and those of its children.
Status &	finalizeKernel (Status &stat)
	Finalize the kernel and its children, performing any necessary cleanup.
int	getID () const
	Get the ID of the kernel.
bool	operator== (const Kernel &ker)
	Overloaded equality operator to compare two Kernel objects by their IDs.
Kernel &	appendChild (std::shared_ptr< Kernel > ker)
	Append a kernel as the last child of the current tree node.
Kernel &	insertAt (std::vector< std::size_t > indexes, std::shared_ptr< Kernel > ker)
	Insert a kernel at specified indexes in the tree.
Kernel &	removeAt (std::vector< std::size_t > indexes)
	Remove kernels at specified indexes from the tree.
Kernel &	updateAt (std::vector< std::size_t > indexes, std::shared_ptr< Kernel > ker)
	Update the kernel at specified indexes in the tree.
std::tuple< Kernel *, std::size_t >	getLastParentKernelAndChildOrder ()
	Retrieve the last parent kernel along with the order of its child kernels, if available.
std::shared_ptr< RuleSet >	getRuleSet ()
	Get RuleSet associated with the Kernel.
const std::string	generateInformationString (double total_time=-1.0f, int current_layer=0, int total_depth=0, int total_align_size=0)
	Generate a formatted string containing information about the kernel.

Static Public Member Functions
static int	ker_from_c (kids_complex *ker, kids_complex *c, kids_real xi, kids_real gamma, int fdim)
	convert c (electonic amplititude) to kernel (affine map of the density)
static int	ker_from_rho (kids_complex *ker, kids_complex *rho, kids_real xi, kids_real gamma, int fdim, bool quantize=false, int occ=-1)
	convert c (electonic amplititude) to kernel (affine map of the density)
static int	dump (Kernel *ker)
static int	report (Kernel *ker)
static int	mpi_reduce_info (Kernel *ker)
static const std::string	serializeKernel (const Kernel &ker)
	Serialize a Kernel object into a string representation.
static std::shared_ptr< Kernel >	deserializeKernel (const std::string &str)
	Deserialize a string representation into a Kernel object.

Static Public Attributes
static int	occ0
	read parameters
static kids_complex *	U
	dynamics variables for electronic DOFs
static kids_complex *	c
static kids_complex *	c_init
	electronic vector
static kids_complex *	rho_ele
static kids_complex *	rho_ele_init
	electronic density
static kids_complex *	rho_dual
static kids_complex *	rho_dual_init
	electronic density
static kids_real *	T
static kids_real *	T_init
static int *	occ_nuc
	weighting density for nuclear force
static kids_complex *	rho_nuc
static kids_complex *	rho_nuc_init
static kids_complex *	w
	kernels for time correlation function
static kids_complex *	wz_A
static kids_complex *	wz_D
static kids_complex *	ww_A
static kids_complex *	ww_D
static kids_complex *	ww_A_init
static kids_complex *	ww_D_init
static kids_complex *	w_AA
static kids_complex *	w_AD
static kids_complex *	w_DD
static kids_complex *	w_CC
static kids_complex *	w_CP
static kids_complex *	w_PP
static kids_complex *	K0
	partial version of K0
static kids_complex *	K1
	partial version of K1
static kids_complex *	K2
	partial version of K2
static kids_complex *	K1QA
	Simplex Quantization.
static kids_complex *	K2QA
	Heaviside Quantization.
static kids_complex *	K1DA
static kids_complex *	K2DA
static kids_complex *	K1QD
	Simplex Quantization.
static kids_complex *	K2QD
	Heaviside Quantization.
static kids_complex *	K1DD
static kids_complex *	K2DD
static kids_complex *	OpA
static kids_complex *	OpB
static kids_complex *	TrK1A
static kids_complex *	TrK2B

Protected Member Functions
virtual Status &	finalizeKernel_impl (Status &stat)
	Virtual function to finalize the kernel implementation.

Protected Attributes
bool	is_timing = false
	Flag indicating whether timing is enabled for this kernel.
bool	has_parent = false
	Flag indicating whether the kernel has a parent.
int	count_calc = 0
	Counter for the number of calculations performed by this kernel.
int	count_exec = 0
	Counter for the number of executions performed by this kernel.
int	kernel_id = 0
	ID of the kernel.
int	kernel_type = 0
	Type of the kernel.
double	exec_time = 0.0f
	Total execution time of the kernel.
int	depth = 0
	Depth of the kernel in the tree structure.
int	max_align_size = 0
	Maximum alignment size used by this kernel.
std::string	kernel_name
	Name of the kernel.
std::shared_ptr< Param >	_param
	Shared pointer to the Param object associated with this kernel.
std::shared_ptr< DataSet >	_dataset
	Shared pointer to the DataSet object associated with this kernel.
std::shared_ptr< RuleSet >	_ruleset
	Recorded Rules associated with the Kernel.
Kernel *	_parent_kernel
	Pointer to the parent kernel.
std::size_t	_order_in_parent
	Order of this kernel in its parent's children.
std::vector< std::shared_ptr< Kernel > >	_child_kernels
	Vector containing shared pointers to the child kernels of this kernel.
std::vector< std::shared_ptr< Kernel > >	_all_kernels
	Vector containing shared pointers to all descendant kernels of this kernel.

Private Member Functions
void	setInputParam_impl (std::shared_ptr< Param > &PM)
	Virtual function to set input parameters for the kernel implementation.
void	setInputDataSet_impl (std::shared_ptr< DataSet > &DS)
	Virtual function to set input data set for the kernel implementation.
Status &	initializeKernel_impl (Status &stat)
	Virtual function to initialize the kernel implementation.
Status &	executeKernel_impl (Status &stat)
	Virtual function to execute the kernel implementation.
void	connectRelatedKernels (std::shared_ptr< Kernel > &ker)
	Connect related kernels to this kernel.

Static Private Member Functions
static std::map< std::string, Kernel * > &	getDictOfKernels ()
	Get the dictionary of kernels (mapping from names to kernel pointers).
static std::vector< Kernel * > &	getKernels ()
	Get the vector of all kernel pointers.

Detailed Description

this class implements calculation/utils for electronic DOFs:

Definition at line 11 of file Kernel_Elec.h.

Member Function Documentation

appendChild()

Kernel & Kernel::appendChild ( std::shared_ptr< Kernel > ker )

inherited

Append a kernel as the last child of the current tree node.

Parameters

ker	The kernel to append as the last child.

Returns

Reference to the modified kernel.

Definition at line 78 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::_order_in_parent, PROJECT_NS::Kernel::_ruleset, PROJECT_NS::Kernel::depth, PROJECT_NS::Kernel::getLastParentKernelAndChildOrder(), and PROJECT_NS::Kernel::max_align_size.

Referenced by PROJECT_NS::Kernel_Elec_NAD::Kernel_Elec_NAD(), PROJECT_NS::Kernel_Elec_Switch::Kernel_Elec_Switch(), PROJECT_NS::Kernel_GWP::Kernel_GWP(), PROJECT_NS::Model_ElectronTransfer::Model_ElectronTransfer(), and PROJECT_NS::Model_SystemBath::Model_SystemBath().

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connectRelatedKernels()

void Kernel::connectRelatedKernels ( std::shared_ptr< Kernel > & ker )

privateinherited

Connect related kernels to this kernel.

This function connects related kernels to the current kernel. Related kernels are kernels that are associated with or connected to this kernel in some way.

Note

The exact definition of "related kernels" may vary depending on the context and application.

Definition at line 228 of file Kernel.cpp.

References PROJECT_NS::Kernel::_all_kernels, and PROJECT_NS::Kernel::connectRelatedKernels().

Referenced by PROJECT_NS::Kernel::connectRelatedKernels().

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deserializeKernel()

std::shared_ptr< Kernel > Kernel::deserializeKernel ( const std::string & str )

staticinherited

Deserialize a string representation into a Kernel object.

Parameters

str	The string containing the serialized Kernel object.

Returns

A shared pointer to the deserialized Kernel object.

Definition at line 187 of file Kernel.cpp.

dump()

static int PROJECT_NS::Kernel::dump ( Kernel * ker )

inlinestaticinherited

Definition at line 71 of file Kernel.h.

executeKernel()

Status & Kernel::executeKernel ( Status & stat )

inherited

Execute the kernel's algorithm and those of its children.

Parameters

stat	The status object to store execution status.

Returns

The status object after execution.

Definition at line 48 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::_dataset, PROJECT_NS::Kernel::_ruleset, PROJECT_NS::Kernel::count_exec, PROJECT_NS::Kernel::exec_time, PROJECT_NS::Kernel::executeKernel_impl(), PROJECT_NS::Kernel::has_parent, and PROJECT_NS::Kernel::is_timing.

Referenced by PROJECT_NS::Kernel_Conserve::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Kernel_NADForce::initializeKernel_impl(), PROJECT_NS::Kernel_Representation::initializeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::initializeKernel_impl(), PROJECT_NS::Model_LVCM::initializeKernel_impl(), PROJECT_NS::Model_NAD1D::initializeKernel_impl(), and PROJECT_NS::Model_SystemBath::initializeKernel_impl().

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executeKernel_impl()

Status & PROJECT_NS::Kernel_Elec::executeKernel_impl ( Status & stat )

privatevirtual

Virtual function to execute the kernel implementation.

Parameters

stat	Status object to store execution status.

Returns

Status object after execution.

Reimplemented from PROJECT_NS::Kernel.

Definition at line 80 of file Kernel_Elec.cpp.

Referenced by initializeKernel_impl().

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finalizeKernel()

Status & Kernel::finalizeKernel ( Status & stat )

inherited

Finalize the kernel and its children, performing any necessary cleanup.

Parameters

stat	The status object to store finalization status.

Returns

The status object after finalization.

Definition at line 66 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, and PROJECT_NS::Kernel::finalizeKernel_impl().

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finalizeKernel_impl()

Status & Kernel::finalizeKernel_impl ( Status & stat )

protectedvirtualinherited

Virtual function to finalize the kernel implementation.

Parameters

stat	Status object to store finalization status.

Returns

Status object after finalization.

Reimplemented in PROJECT_NS::Kernel_Recorder.

Definition at line 226 of file Kernel.cpp.

Referenced by PROJECT_NS::Kernel::finalizeKernel().

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generateInformationString()

const std::string Kernel::generateInformationString ( double total_time = -1.0f, int current_layer = 0, int total_depth = 0, int total_align_size = 0 )

inherited

Generate a formatted string containing information about the kernel.

This function generates a formatted string containing information about the kernel, including its total time, current layer, total depth, and total alignment size.

Parameters

total_time	The total time taken by the kernel (default: -1.0f).
current_layer	The current layer of the kernel (default: 0).
total_depth	The total depth of the kernel (default: 0).
total_align_size	The total alignment size of the kernel (default: 0).

Returns

A formatted string containing kernel information.

Definition at line 189 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::depth, PROJECT_NS::Kernel::exec_time, PROJECT_NS::Kernel::getName(), PROJECT_NS::Kernel::kernel_id, and PROJECT_NS::Kernel::max_align_size.

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getDataSet()

std::shared_ptr< DataSet > Kernel::getDataSet ( ) const

inherited

Get the data set associated with the kernel.

Returns

Shared pointer to the DataSet object.

Definition at line 37 of file Kernel.cpp.

References PROJECT_NS::Kernel::_dataset.

getDictOfKernels()

static std::map< std::string, Kernel * > & PROJECT_NS::Kernel::getDictOfKernels ( )

staticprivateinherited

Get the dictionary of kernels (mapping from names to kernel pointers).

This function returns a reference to the static map containing the dictionary of kernels. The dictionary maps kernel names to their corresponding kernel pointers.

Returns

A reference to the dictionary of kernels.

getID()

int Kernel::getID ( ) const

inherited

Get the ID of the kernel.

Returns

The ID of the kernel.

Definition at line 74 of file Kernel.cpp.

References PROJECT_NS::Kernel::kernel_id.

Referenced by PROJECT_NS::Kernel_Prioritization::getName(), and PROJECT_NS::Kernel::operator==().

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getKernels()

std::vector< Kernel * > & Kernel::getKernels ( )

staticprivateinherited

Get the vector of all kernel pointers.

This function returns a reference to the static vector containing pointers to all kernels.

Returns

A reference to the vector of all kernel pointers.

Definition at line 247 of file Kernel.cpp.

Referenced by PROJECT_NS::Kernel::Kernel().

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getLastParentKernelAndChildOrder()

std::tuple< Kernel *, std::size_t > Kernel::getLastParentKernelAndChildOrder ( )

inherited

Retrieve the last parent kernel along with the order of its child kernels, if available.

Returns

A tuple containing a pointer to the last parent kernel and the order of its child kernels.

Definition at line 178 of file Kernel.cpp.

References PROJECT_NS::Kernel::_order_in_parent, PROJECT_NS::Kernel::_parent_kernel, and PROJECT_NS::Kernel::has_parent.

Referenced by PROJECT_NS::Kernel::appendChild(), PROJECT_NS::Kernel::insertAt(), and PROJECT_NS::Kernel::updateAt().

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getName()

const std::string PROJECT_NS::Kernel_Elec::getName ( )

virtual

Get the name of the kernel.

Returns the concatenated name of the kernel, prefixed with "Kernel__".

Returns

The name of the kernel.

Reimplemented from PROJECT_NS::Kernel.

Definition at line 11 of file Kernel_Elec.cpp.

getParam()

std::shared_ptr< Param > Kernel::getParam ( ) const

inherited

Get the parameter associated with the kernel.

Returns

Shared pointer to the Param object.

Definition at line 35 of file Kernel.cpp.

References PROJECT_NS::Kernel::_param.

getRuleSet()

std::shared_ptr< RuleSet > Kernel::getRuleSet ( )

inherited

Get RuleSet associated with the Kernel.

Returns

The RuleSet (name, dataPointer, datatype, size, stride).

Definition at line 183 of file Kernel.cpp.

References PROJECT_NS::Kernel::_ruleset.

getType()

int PROJECT_NS::Kernel_Elec::getType ( ) const

virtual

Get the type of the kernel.

This function returns the type of the kernel.

Note

This function should be implemented in derived classes to return the specific type of the kernel.

Returns

The type of the kernel.

Reimplemented from PROJECT_NS::Kernel.

Definition at line 13 of file Kernel_Elec.cpp.

References FUNCTION_NAME, and utils::hash().

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initializeKernel()

Status & Kernel::initializeKernel ( Status & stat )

inherited

Prepare initial conditions for the kernel and its children.

Parameters

stat	The status object to store initialization status.

Returns

The status object after initialization.

Definition at line 39 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::_dataset, PROJECT_NS::Kernel::count_calc, and PROJECT_NS::Kernel::initializeKernel_impl().

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initializeKernel_impl()

Status & PROJECT_NS::Kernel_Elec::initializeKernel_impl ( Status & stat )

privatevirtual

Virtual function to initialize the kernel implementation.

Parameters

stat	Status object to store initialization status.

Returns

Status object after initialization.

Reimplemented from PROJECT_NS::Kernel.

Definition at line 59 of file Kernel_Elec.cpp.

References PROJECT_NS::Kernel::_dataset, executeKernel_impl(), K0, K1, K1DA, K1DD, K1QA, K1QD, K2, K2DA, K2DD, K2QA, K2QD, PROJECT_NS::Dimension::P, PROJECT_NS::Dimension::PFF, and w.

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insertAt()

Kernel & Kernel::insertAt ( std::vector< std::size_t > indexes, std::shared_ptr< Kernel > ker )

inherited

Insert a kernel at specified indexes in the tree.

Parameters

indexes	Indexes indicating the position to insert the kernel.
ker	The kernel to insert.

Returns

Reference to the modified kernel.

Definition at line 102 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::_ruleset, and PROJECT_NS::Kernel::getLastParentKernelAndChildOrder().

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ker_from_c()

int PROJECT_NS::Kernel_Elec::ker_from_c ( kids_complex * ker, kids_complex * c, kids_real xi, kids_real gamma, int fdim )

static

convert c (electonic amplititude) to kernel (affine map of the density)

Definition at line 85 of file Kernel_Elec.cpp.

References PROJECT_NS::ARRAY_OUTER_TRANS2(), c, and phys::math::iu().

Referenced by PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and PROJECT_NS::Kernel_GWP::initializeKernel_impl().

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ker_from_rho()

int PROJECT_NS::Kernel_Elec::ker_from_rho ( kids_complex * ker, kids_complex * rho, kids_real xi, kids_real gamma, int fdim, bool quantize = false, int occ = -1 )

static

convert c (electonic amplititude) to kernel (affine map of the density)

Definition at line 100 of file Kernel_Elec.cpp.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), and PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl().

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mpi_reduce_info()

static int PROJECT_NS::Kernel::mpi_reduce_info ( Kernel * ker )

inlinestaticinherited

Definition at line 75 of file Kernel.h.

operator==()

bool Kernel::operator== ( const Kernel & ker )

inherited

Overloaded equality operator to compare two Kernel objects by their IDs.

Parameters

ker	The Kernel object to compare with.

Returns

True if the IDs of the two kernels are equal, otherwise false.

Definition at line 76 of file Kernel.cpp.

References PROJECT_NS::Kernel::getID().

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removeAt()

Kernel & Kernel::removeAt ( std::vector< std::size_t > indexes )

inherited

Remove kernels at specified indexes from the tree.

Parameters

indexes

Indexes indicating the kernels to remove.

Returns

Reference to the modified kernel.

Definition at line 128 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels.

report()

static int PROJECT_NS::Kernel::report ( Kernel * ker )

inlinestaticinherited

Definition at line 73 of file Kernel.h.

serializeKernel()

const std::string Kernel::serializeKernel ( const Kernel & ker )

staticinherited

Serialize a Kernel object into a string representation.

Parameters

ker	The Kernel object to serialize.

Returns

A string representing the serialized Kernel object.

Definition at line 185 of file Kernel.cpp.

setInputDataSet()

void Kernel::setInputDataSet ( std::shared_ptr< DataSet > & DS )

inherited

Set input data set for the kernel and its children.

Parameters

DS	Shared pointer to the DataSet object.

Definition at line 28 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::_dataset, PROJECT_NS::Kernel::_param, and PROJECT_NS::Kernel::setInputDataSet_impl().

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setInputDataSet_impl()

void PROJECT_NS::Kernel_Elec::setInputDataSet_impl ( std::shared_ptr< DataSet > & DS )

privatevirtual

Virtual function to set input data set for the kernel implementation.

Parameters

DS	Shared pointer to the DataSet object containing input data.

Reimplemented from PROJECT_NS::Kernel.

Definition at line 21 of file Kernel_Elec.cpp.

References PROJECT_NS::DATA::integrator::c, c, PROJECT_NS::DATA::integrator::K0, K0, PROJECT_NS::DATA::integrator::K1, K1, PROJECT_NS::DATA::integrator::K1DA, K1DA, PROJECT_NS::DATA::integrator::K1DD, K1DD, PROJECT_NS::DATA::integrator::K1QA, K1QA, PROJECT_NS::DATA::integrator::K1QD, K1QD, PROJECT_NS::DATA::integrator::K2, K2, PROJECT_NS::DATA::integrator::K2DA, K2DA, PROJECT_NS::DATA::integrator::K2DD, K2DD, PROJECT_NS::DATA::integrator::K2QA, K2QA, PROJECT_NS::DATA::integrator::K2QD, K2QD, PROJECT_NS::DATA::integrator::occ_nuc, occ_nuc, PROJECT_NS::DATA::integrator::OpA, OpA, PROJECT_NS::DATA::integrator::OpB, OpB, PROJECT_NS::DATA::integrator::rho_dual, rho_dual, PROJECT_NS::DATA::integrator::rho_ele, rho_ele, PROJECT_NS::DATA::integrator::rho_nuc, rho_nuc, PROJECT_NS::DATA::model::rep::T, T, PROJECT_NS::DATA::integrator::U, U, PROJECT_NS::DATA::integrator::w, w, PROJECT_NS::DATA::integrator::w_AA, w_AA, PROJECT_NS::DATA::integrator::w_AD, w_AD, PROJECT_NS::DATA::integrator::w_CC, w_CC, PROJECT_NS::DATA::integrator::w_CP, w_CP, PROJECT_NS::DATA::integrator::w_DD, w_DD, PROJECT_NS::DATA::integrator::w_PP, w_PP, PROJECT_NS::DATA::integrator::ww_A, ww_A, PROJECT_NS::DATA::integrator::ww_D, ww_D, PROJECT_NS::DATA::integrator::wz_A, wz_A, PROJECT_NS::DATA::integrator::wz_D, and wz_D.

setInputParam()

void Kernel::setInputParam ( std::shared_ptr< Param > & PM )

inherited

Set input parameters for the kernel and its children.

Parameters

PM	Shared pointer to the Param object.

Definition at line 21 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::_param, PROJECT_NS::Kernel::is_timing, LOC, and PROJECT_NS::Kernel::setInputParam_impl().

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setInputParam_impl()

void PROJECT_NS::Kernel_Elec::setInputParam_impl ( std::shared_ptr< Param > & PM )

privatevirtual

Virtual function to set input parameters for the kernel implementation.

Parameters

PM	Shared pointer to the Param object containing input parameters.

Reimplemented from PROJECT_NS::Kernel.

Definition at line 15 of file Kernel_Elec.cpp.

References PROJECT_NS::Dimension::F, LOC, and occ0.

updateAt()

Kernel & Kernel::updateAt ( std::vector< std::size_t > indexes, std::shared_ptr< Kernel > ker )

inherited

Update the kernel at specified indexes in the tree.

build tree structure of the kernel

Parameters

indexes	Indexes indicating the kernel to update.
ker	The kernel to update with.

Returns

Reference to the modified kernel.

Definition at line 147 of file Kernel.cpp.

References PROJECT_NS::Kernel::_child_kernels, PROJECT_NS::Kernel::_ruleset, and PROJECT_NS::Kernel::getLastParentKernelAndChildOrder().

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Member Data Documentation

_all_kernels

std::vector<std::shared_ptr<Kernel> > PROJECT_NS::Kernel::_all_kernels

protectedinherited

Vector containing shared pointers to all descendant kernels of this kernel.

Definition at line 303 of file Kernel.h.

Referenced by PROJECT_NS::Kernel::connectRelatedKernels().

_child_kernels

std::vector<std::shared_ptr<Kernel> > PROJECT_NS::Kernel::_child_kernels

protectedinherited

Vector containing shared pointers to the child kernels of this kernel.

Definition at line 298 of file Kernel.h.

Referenced by PROJECT_NS::Kernel::appendChild(), PROJECT_NS::Kernel::executeKernel(), PROJECT_NS::Kernel_Iter::executeKernel_impl(), PROJECT_NS::Kernel_Iter_Adapt::executeKernel_impl(), PROJECT_NS::Kernel::finalizeKernel(), PROJECT_NS::Kernel::generateInformationString(), PROJECT_NS::Kernel::initializeKernel(), PROJECT_NS::Kernel::insertAt(), PROJECT_NS::Kernel::removeAt(), PROJECT_NS::Kernel::setInputDataSet(), PROJECT_NS::Model_ElectronTransfer::setInputDataSet_impl(), PROJECT_NS::Model_SystemBath::setInputDataSet_impl(), PROJECT_NS::Kernel::setInputParam(), and PROJECT_NS::Kernel::updateAt().

_dataset

std::shared_ptr<DataSet> PROJECT_NS::Kernel::_dataset

protectedinherited

Shared pointer to the DataSet object associated with this kernel.

Definition at line 278 of file Kernel.h.

Referenced by PROJECT_NS::Kernel::executeKernel(), PROJECT_NS::Kernel_Dump_DataSet::executeKernel_impl(), PROJECT_NS::Kernel_Iter_Adapt::executeKernel_impl(), PROJECT_NS::Kernel_Load_DataSet::executeKernel_impl(), PROJECT_NS::Kernel::getDataSet(), PROJECT_NS::Kernel::initializeKernel(), PROJECT_NS::Kernel_Dump_DataSet::initializeKernel_impl(), initializeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), PROJECT_NS::Kernel_Representation::initializeKernel_impl(), PROJECT_NS::Model_ElectronTransfer::initializeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::initializeKernel_impl(), PROJECT_NS::Model_LVCM::initializeKernel_impl(), PROJECT_NS::Model_NAD1D::initializeKernel_impl(), PROJECT_NS::Model_SystemBath::initializeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::parse_standard(), PROJECT_NS::Kernel::setInputDataSet(), and PROJECT_NS::Kernel_Recorder::token().

_order_in_parent

std::size_t PROJECT_NS::Kernel::_order_in_parent

protectedinherited

Order of this kernel in its parent's children.

Definition at line 293 of file Kernel.h.

Referenced by PROJECT_NS::Kernel::appendChild(), and PROJECT_NS::Kernel::getLastParentKernelAndChildOrder().

_param

std::shared_ptr<Param> PROJECT_NS::Kernel::_param

protectedinherited

Shared pointer to the Param object associated with this kernel.

Definition at line 273 of file Kernel.h.

Referenced by PROJECT_NS::Kernel_Iter_Adapt::executeKernel_impl(), PROJECT_NS::Kernel::getParam(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_Recorder::initializeKernel_impl(), PROJECT_NS::Model_Interf_MNDO::initializeKernel_impl(), PROJECT_NS::Kernel::setInputDataSet(), PROJECT_NS::Model_Bath::setInputDataSet_impl(), PROJECT_NS::Model_ElectronTransfer::setInputDataSet_impl(), PROJECT_NS::Model_Interf_MNDO::setInputDataSet_impl(), PROJECT_NS::Model_LVCM::setInputDataSet_impl(), PROJECT_NS::Model_NAD1D::setInputDataSet_impl(), PROJECT_NS::Model_SystemBath::setInputDataSet_impl(), PROJECT_NS::Kernel::setInputParam(), PROJECT_NS::Kernel_NADForce::setInputParam_impl(), PROJECT_NS::Model_Bath::setInputParam_impl(), PROJECT_NS::Model_ElectronTransfer::setInputParam_impl(), PROJECT_NS::Model_LVCM::setInputParam_impl(), PROJECT_NS::Model_NAD1D::setInputParam_impl(), and PROJECT_NS::Model_SystemBath::setInputParam_impl().

_parent_kernel

Kernel* PROJECT_NS::Kernel::_parent_kernel

protectedinherited

Pointer to the parent kernel.

Definition at line 288 of file Kernel.h.

Referenced by PROJECT_NS::Kernel::getLastParentKernelAndChildOrder().

_ruleset

std::shared_ptr<RuleSet> PROJECT_NS::Kernel::_ruleset

protectedinherited

Recorded Rules associated with the Kernel.

Definition at line 283 of file Kernel.h.

Referenced by PROJECT_NS::Kernel::appendChild(), PROJECT_NS::Kernel::executeKernel(), PROJECT_NS::Kernel_Recorder::executeKernel_impl(), PROJECT_NS::Kernel_Recorder::finalizeKernel_impl(), PROJECT_NS::Kernel::getRuleSet(), PROJECT_NS::Kernel_Recorder::initializeKernel_impl(), PROJECT_NS::Kernel::insertAt(), PROJECT_NS::Kernel_Recorder::Kernel_Recorder(), PROJECT_NS::Kernel_Recorder::token(), and PROJECT_NS::Kernel::updateAt().

c

kids_complex * PROJECT_NS::Kernel_Elec::c

static

Definition at line 40 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), ker_from_c(), and setInputDataSet_impl().

c_init

kids_complex * PROJECT_NS::Kernel_Elec::c_init

static

electronic vector

Definition at line 40 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and PROJECT_NS::Kernel_GWP::initializeKernel_impl().

K0

kids_complex * PROJECT_NS::Kernel_Elec::K0

static

partial version of K0

Definition at line 62 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K1

kids_complex * PROJECT_NS::Kernel_Elec::K1

static

partial version of K1

Definition at line 63 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K1DA

kids_complex * PROJECT_NS::Kernel_Elec::K1DA

static

Definition at line 67 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K1DD

kids_complex * PROJECT_NS::Kernel_Elec::K1DD

static

Definition at line 71 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K1QA

kids_complex * PROJECT_NS::Kernel_Elec::K1QA

static

Simplex Quantization.

Definition at line 65 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K1QD

kids_complex * PROJECT_NS::Kernel_Elec::K1QD

static

Simplex Quantization.

Definition at line 69 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K2

kids_complex * PROJECT_NS::Kernel_Elec::K2

static

partial version of K2

Definition at line 64 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K2DA

kids_complex * PROJECT_NS::Kernel_Elec::K2DA

static

Definition at line 68 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K2DD

kids_complex * PROJECT_NS::Kernel_Elec::K2DD

static

Definition at line 72 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K2QA

kids_complex * PROJECT_NS::Kernel_Elec::K2QA

static

Heaviside Quantization.

Definition at line 66 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

K2QD

kids_complex * PROJECT_NS::Kernel_Elec::K2QD

static

Heaviside Quantization.

Definition at line 70 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

occ0

int PROJECT_NS::Kernel_Elec::occ0

static

read parameters

Definition at line 31 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), and setInputParam_impl().

occ_nuc

int * PROJECT_NS::Kernel_Elec::occ_nuc

static

weighting density for nuclear force

Definition at line 48 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), and setInputDataSet_impl().

OpA

kids_complex * PROJECT_NS::Kernel_Elec::OpA

static

Definition at line 74 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

OpB

kids_complex * PROJECT_NS::Kernel_Elec::OpB

static

Definition at line 74 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

rho_dual

kids_complex * PROJECT_NS::Kernel_Elec::rho_dual

static

Definition at line 42 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

rho_dual_init

kids_complex * PROJECT_NS::Kernel_Elec::rho_dual_init

static

electronic density

Definition at line 42 of file Kernel_Elec.h.

rho_ele

kids_complex * PROJECT_NS::Kernel_Elec::rho_ele

static

Definition at line 41 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and setInputDataSet_impl().

rho_ele_init

kids_complex * PROJECT_NS::Kernel_Elec::rho_ele_init

static

electronic density

Definition at line 41 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), and PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl().

rho_nuc

kids_complex * PROJECT_NS::Kernel_Elec::rho_nuc

static

Definition at line 49 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_NADForce::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), and setInputDataSet_impl().

rho_nuc_init

kids_complex * PROJECT_NS::Kernel_Elec::rho_nuc_init

static

Definition at line 49 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), and PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl().

T

kids_real * PROJECT_NS::Kernel_Elec::T

static

Definition at line 43 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), and setInputDataSet_impl().

T_init

kids_real * PROJECT_NS::Kernel_Elec::T_init

static

Definition at line 43 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and PROJECT_NS::Kernel_GWP::initializeKernel_impl().

TrK1A

kids_complex * PROJECT_NS::Kernel_Elec::TrK1A

static

Definition at line 75 of file Kernel_Elec.h.

TrK2B

kids_complex * PROJECT_NS::Kernel_Elec::TrK2B

static

Definition at line 75 of file Kernel_Elec.h.

U

kids_complex * PROJECT_NS::Kernel_Elec::U

static

dynamics variables for electronic DOFs

Note

: the evolution of U refers "Kernel_Update.h" c = U*c_init rho_ele = U*rho_ele*U^ propogator along classical path

Definition at line 39 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_GWP::cloning(), PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_GWP::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), and setInputDataSet_impl().

w

kids_complex * PROJECT_NS::Kernel_Elec::w

static

kernels for time correlation function

initial measurement of the phase point

Definition at line 54 of file Kernel_Elec.h.

Referenced by initializeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), PROJECT_NS::Kernel_GWP::initializeKernel_impl(), and setInputDataSet_impl().

w_AA

kids_complex * PROJECT_NS::Kernel_Elec::w_AA

static

Definition at line 61 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

w_AD

kids_complex * PROJECT_NS::Kernel_Elec::w_AD

static

Definition at line 61 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

w_CC

kids_complex * PROJECT_NS::Kernel_Elec::w_CC

static

Definition at line 61 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

w_CP

kids_complex * PROJECT_NS::Kernel_Elec::w_CP

static

Definition at line 61 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

w_DD

kids_complex * PROJECT_NS::Kernel_Elec::w_DD

static

Definition at line 61 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

w_PP

kids_complex * PROJECT_NS::Kernel_Elec::w_PP

static

Definition at line 61 of file Kernel_Elec.h.

Referenced by setInputDataSet_impl().

ww_A

kids_complex * PROJECT_NS::Kernel_Elec::ww_A

static

Definition at line 57 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and setInputDataSet_impl().

ww_A_init

kids_complex * PROJECT_NS::Kernel_Elec::ww_A_init

static

Definition at line 59 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), and PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl().

ww_D

kids_complex * PROJECT_NS::Kernel_Elec::ww_D

static

Definition at line 58 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and setInputDataSet_impl().

ww_D_init

kids_complex * PROJECT_NS::Kernel_Elec::ww_D_init

static

Definition at line 60 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::executeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::executeKernel_impl(), PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), and PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl().

wz_A

kids_complex * PROJECT_NS::Kernel_Elec::wz_A

static

Definition at line 55 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and setInputDataSet_impl().

wz_D

kids_complex * PROJECT_NS::Kernel_Elec::wz_D

static

Definition at line 56 of file Kernel_Elec.h.

Referenced by PROJECT_NS::Kernel_Elec_NAD::initializeKernel_impl(), PROJECT_NS::Kernel_Elec_Switch::initializeKernel_impl(), and setInputDataSet_impl().

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The documentation for this class was generated from the following files:

• Kernel_Elec.h
• Kernel_Elec.cpp