PROJECT_NS::Kernel_Elec_NAD Class Reference

initialization kernel for electonic DOFs in NAD More...

#include <Kernel_Elec_NAD.h>

Inheritance diagram for PROJECT_NS::Kernel_Elec_NAD:

Collaboration diagram for PROJECT_NS::Kernel_Elec_NAD:

Public Member Functions
virtual const std::string	getName ()
	Get the name of the kernel.
virtual int	getType () const
	Get the type of the kernel.
	Kernel_Elec_NAD (double scale=1.0e0)
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	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.

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
virtual void	setInputParam_impl (std::shared_ptr< Param > &PM)
	Virtual function to set input parameters for the kernel implementation.
virtual void	setInputDataSet_impl (std::shared_ptr< DataSet > &DS)
	Virtual function to set input data set for the kernel implementation.
virtual Status &	initializeKernel_impl (Status &stat)
	Virtual function to initialize the kernel implementation.
virtual 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.

Private Attributes
NADPolicy::_type	cmsh_type
kids_real	gamma1
kids_real	gamma2
kids_real	xi1
kids_real	xi2
bool	use_focus = false
bool	use_cv = true
bool	use_wmm = false
bool	use_fall = false
bool	use_gdtwa = false
bool	use_sum = false
bool	cread_from_ds = false
bool	disable_inner_switch = false
bool	reflect = true
int	hopping_type1
int	hopping_type2
bool	dynamic_alpha
double	scale
double	dt
kids_real	alpha0
kids_real *	alpha
kids_real *	p
kids_real *	m
kids_real *	fadd
kids_real *	ftmp
kids_real *	direction
kids_real *	vpes
kids_real *	V
kids_real *	E
kids_real *	dE
kids_real *	T
kids_real *	Epot
kids_complex *	H
kids_complex *	wrho
kids_real *	sqcw
kids_real *	sqcIA
kids_real *	sqcID
kids_bint *	at_samplingstep_finally_ptr
bool	use_sqc
int	sqc_init
bool	only_adjust
bool	check_cxs
bool	use_fssh
bool	use_strange_win

Detailed Description

initialization kernel for electonic DOFs in NAD

Definition at line 45 of file Kernel_Elec_NAD.h.

Constructor & Destructor Documentation

Kernel_Elec_NAD()

PROJECT_NS::Kernel_Elec_NAD::Kernel_Elec_NAD ( double scale = 1.0e0 )

inline

Definition at line 51 of file Kernel_Elec_NAD.h.

References PROJECT_NS::Kernel::appendChild().

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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 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(), 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_NAD::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.

1.1 calc Efrom

1.2 calc to

Reimplemented from PROJECT_NS::Kernel.

Definition at line 444 of file Kernel_Elec_NAD.cpp.

References alpha, ARRAY_CLEAR, PROJECT_NS::ARRAY_MAT_DIAG(), ARRAY_MATMUL, ARRAY_MATMUL3_TRANS2, at_samplingstep_finally_ptr, PROJECT_NS::Kernel_Elec::c, PROJECT_NS::Kernel_Elec::c_init, PROJECT_NS::calc_alpha(), PROJECT_NS::calc_distforce(), PROJECT_NS::calc_Ew(), PROJECT_NS::calc_wrho(), check_cxs, cmsh_type, PROJECT_NS::Kernel::count_exec, dE, direction, disable_inner_switch, dt, dynamic_alpha, E, PROJECT_NS::Kernel_Representation::ele_repr_type, Epot, PROJECT_NS::Dimension::F, fadd, PROJECT_NS::Dimension::Fadd1, PROJECT_NS::Dimension::FF, ftmp, gamma1, gamma2, H, PROJECT_NS::elec_utils::hopping_choose(), PROJECT_NS::elec_utils::hopping_direction(), PROJECT_NS::hopping_impulse(), hopping_type1, hopping_type2, PROJECT_NS::Kernel_Representation::inp_repr_type, PROJECT_NS::Kernel_Elec::K0, PROJECT_NS::Kernel_Elec::K1, PROJECT_NS::Kernel_Elec::K1DA, PROJECT_NS::Kernel_Elec::K1DD, PROJECT_NS::Kernel_Elec::K1QA, PROJECT_NS::Kernel_Elec::K1QD, PROJECT_NS::Kernel_Elec::K2, PROJECT_NS::Kernel_Elec::K2DA, PROJECT_NS::Kernel_Elec::K2DD, PROJECT_NS::Kernel_Elec::K2QA, PROJECT_NS::Kernel_Elec::K2QD, PROJECT_NS::elec_utils::ker_binning(), PROJECT_NS::Kernel_Elec::ker_from_rho(), m, PROJECT_NS::elec_utils::max_choose(), PROJECT_NS::Dimension::N, PROJECT_NS::Dimension::NFF, PROJECT_NS::Kernel_Elec::occ0, PROJECT_NS::Kernel_Elec::occ_nuc, only_adjust, PROJECT_NS::Dimension::P, p, phi(), PROJECT_NS::elec_utils::pop_choose(), PROJECT_NS::elec_utils::pop_neg_choose(), reflect, PROJECT_NS::Kernel_Elec::rho_ele, PROJECT_NS::Kernel_Elec::rho_ele_init, PROJECT_NS::Kernel_Elec::rho_nuc, PROJECT_NS::Kernel_Elec::rho_nuc_init, scale, sqc_init, sqcIA, sqcID, sqcw, PROJECT_NS::Kernel_Elec::T, T, PROJECT_NS::Kernel_Elec::T_init, PROJECT_NS::Kernel_Representation::transform(), PROJECT_NS::Kernel_Elec::U, use_fall, use_fssh, use_sqc, use_strange_win, V, vpes, wrho, PROJECT_NS::Kernel_Elec::ww_A, PROJECT_NS::Kernel_Elec::ww_A_init, PROJECT_NS::Kernel_Elec::ww_D, PROJECT_NS::Kernel_Elec::ww_D_init, xi1, and xi2.

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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_NAD::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 161 of file Kernel_Elec_NAD.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_NAD::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 163 of file Kernel_Elec_NAD.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_NAD::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.

< initial measure

< initial c on standard sphere

< initial c on standard sphere

< initial rho_ele

< initial rho_nuc

< initial rho_nuc

< initial rho_nuc

< initial rho_nuc

< initial propagator

Reimplemented from PROJECT_NS::Kernel.

Definition at line 252 of file Kernel_Elec_NAD.cpp.

References PROJECT_NS::Kernel::_dataset, PROJECT_NS::Kernel::_param, alpha, alpha0, ARRAY_EYE, at_samplingstep_finally_ptr, PROJECT_NS::Kernel_Elec::c, PROJECT_NS::elec_utils::c_focus(), PROJECT_NS::Kernel_Elec::c_init, PROJECT_NS::elec_utils::c_sphere(), PROJECT_NS::elec_utils::c_window(), PROJECT_NS::calc_alpha(), utils::concat(), cread_from_ds, dynamic_alpha, PROJECT_NS::Kernel::executeKernel(), PROJECT_NS::Dimension::F, PROJECT_NS::Dimension::Fadd1, PROJECT_NS::Dimension::FF, gamma1, phys::math::halfpi, PROJECT_NS::Status::icalc, phys::math::im(), PROJECT_NS::Kernel_Representation::inp_repr_type, isFileExists(), phys::math::iu(), phys::math::iz(), PROJECT_NS::Kernel_Elec::ker_from_c(), PROJECT_NS::Kernel_Elec::ker_from_rho(), LOC, PROJECT_NS::elec_utils::max_choose(), PROJECT_NS::Kernel_Elec::occ0, PROJECT_NS::Kernel_Elec::occ_nuc, PROJECT_NS::Dimension::P, PROJECT_NS::Dimension::PF, PROJECT_NS::Dimension::PFF, PROJECT_NS::elec_utils::pop_choose(), PROJECT_NS::Kernel_Random::rand_catalog(), PROJECT_NS::Kernel_Random::rand_uniform(), PROJECT_NS::Kernel_Elec::rho_ele, PROJECT_NS::Kernel_Elec::rho_ele_init, PROJECT_NS::Kernel_Elec::rho_nuc, PROJECT_NS::Kernel_Elec::rho_nuc_init, sqc_init, phys::math::sqrthalf, PROJECT_NS::Kernel_Elec::T, T, PROJECT_NS::Kernel_Elec::T_init, PROJECT_NS::Kernel_Representation::transform(), phys::math::twopi, PROJECT_NS::Kernel_Elec::U, use_cv, use_focus, use_fssh, use_gdtwa, use_sqc, use_sum, V, PROJECT_NS::Kernel_Elec::w, PROJECT_NS::Kernel_Elec::ww_A, PROJECT_NS::Kernel_Elec::ww_A_init, PROJECT_NS::Kernel_Elec::ww_D, PROJECT_NS::Kernel_Elec::ww_D_init, PROJECT_NS::Kernel_Elec::wz_A, PROJECT_NS::Kernel_Elec::wz_D, and xi1.

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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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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_NAD::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 231 of file Kernel_Elec_NAD.cpp.

References PROJECT_NS::DATA::integrator::alpha, alpha, PROJECT_NS::DATA::iter::at_samplingstep_finally, at_samplingstep_finally_ptr, PROJECT_NS::DATA::model::rep::dE, dE, PROJECT_NS::DATA::integrator::tmp::direction, direction, PROJECT_NS::DATA::model::rep::E, E, PROJECT_NS::DATA::integrator::Epot, Epot, PROJECT_NS::DATA::integrator::fadd, fadd, PROJECT_NS::DATA::integrator::tmp::ftmp, ftmp, PROJECT_NS::DATA::model::rep::H, H, PROJECT_NS::DATA::integrator::m, m, PROJECT_NS::DATA::integrator::p, p, PROJECT_NS::DATA::integrator::sqcIA, sqcIA, PROJECT_NS::DATA::integrator::sqcID, sqcID, PROJECT_NS::DATA::integrator::sqcw, sqcw, PROJECT_NS::DATA::model::rep::T, T, PROJECT_NS::DATA::model::V, V, PROJECT_NS::DATA::model::vpes, vpes, PROJECT_NS::DATA::integrator::tmp::wrho, and wrho.

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_NAD::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 165 of file Kernel_Elec_NAD.cpp.

References alpha0, check_cxs, cmsh_type, cread_from_ds, disable_inner_switch, dt, dynamic_alpha, PROJECT_NS::Dimension::F, gamma1, gamma2, PROJECT_NS::elec_utils::gamma_opt(), PROJECT_NS::elec_utils::gamma_wigner(), hopping_type1, hopping_type2, LOC, PROJECT_NS::Kernel_NADForce::NADForce_type, only_adjust, reflect, sqc_init, phys::time_d, use_cv, use_fall, use_focus, use_fssh, use_gdtwa, use_sqc, use_strange_win, use_sum, use_wmm, xi1, and xi2.

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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(), PROJECT_NS::Kernel_Elec::initializeKernel_impl(), 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(), 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().

alpha

kids_real* PROJECT_NS::Kernel_Elec_NAD::alpha

private

Definition at line 78 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

alpha0

kids_real PROJECT_NS::Kernel_Elec_NAD::alpha0

private

Definition at line 77 of file Kernel_Elec_NAD.h.

Referenced by initializeKernel_impl(), and setInputParam_impl().

at_samplingstep_finally_ptr

kids_bint* PROJECT_NS::Kernel_Elec_NAD::at_samplingstep_finally_ptr

private

Definition at line 91 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

check_cxs

bool PROJECT_NS::Kernel_Elec_NAD::check_cxs

private

Definition at line 97 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

cmsh_type

NADPolicy::_type PROJECT_NS::Kernel_Elec_NAD::cmsh_type

private

Definition at line 56 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

cread_from_ds

bool PROJECT_NS::Kernel_Elec_NAD::cread_from_ds = false

private

Definition at line 66 of file Kernel_Elec_NAD.h.

Referenced by initializeKernel_impl(), and setInputParam_impl().

dE

kids_real * PROJECT_NS::Kernel_Elec_NAD::dE

private

Definition at line 84 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

direction

kids_real* PROJECT_NS::Kernel_Elec_NAD::direction

private

Definition at line 83 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

disable_inner_switch

bool PROJECT_NS::Kernel_Elec_NAD::disable_inner_switch = false

private

Definition at line 67 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

dt

double PROJECT_NS::Kernel_Elec_NAD::dt

private

Definition at line 76 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

dynamic_alpha

bool PROJECT_NS::Kernel_Elec_NAD::dynamic_alpha

private

Definition at line 73 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputParam_impl().

E

kids_real * PROJECT_NS::Kernel_Elec_NAD::E

private

Definition at line 84 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

Epot

kids_real* PROJECT_NS::Kernel_Elec_NAD::Epot

private

Definition at line 85 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

fadd

kids_real* PROJECT_NS::Kernel_Elec_NAD::fadd

private

Definition at line 81 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

ftmp

kids_real* PROJECT_NS::Kernel_Elec_NAD::ftmp

private

Definition at line 82 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

gamma1

kids_real PROJECT_NS::Kernel_Elec_NAD::gamma1

private

Definition at line 58 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputParam_impl().

gamma2

kids_real PROJECT_NS::Kernel_Elec_NAD::gamma2

private

Definition at line 58 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

H

kids_complex* PROJECT_NS::Kernel_Elec_NAD::H

private

Definition at line 86 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

hopping_type1

int PROJECT_NS::Kernel_Elec_NAD::hopping_type1

private

Definition at line 70 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

hopping_type2

int PROJECT_NS::Kernel_Elec_NAD::hopping_type2

private

Definition at line 71 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

m

kids_real* PROJECT_NS::Kernel_Elec_NAD::m

private

Definition at line 80 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

only_adjust

bool PROJECT_NS::Kernel_Elec_NAD::only_adjust

private

Definition at line 96 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

p

kids_real* PROJECT_NS::Kernel_Elec_NAD::p

private

Definition at line 79 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

reflect

bool PROJECT_NS::Kernel_Elec_NAD::reflect = true

private

Definition at line 69 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

scale

double PROJECT_NS::Kernel_Elec_NAD::scale

private

Definition at line 75 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl().

sqc_init

int PROJECT_NS::Kernel_Elec_NAD::sqc_init

private

Definition at line 95 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputParam_impl().

sqcIA

kids_real* PROJECT_NS::Kernel_Elec_NAD::sqcIA

private

Definition at line 89 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

sqcID

kids_real * PROJECT_NS::Kernel_Elec_NAD::sqcID

private

Definition at line 89 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

sqcw

kids_real* PROJECT_NS::Kernel_Elec_NAD::sqcw

private

Definition at line 88 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

T

kids_real * PROJECT_NS::Kernel_Elec_NAD::T

private

Definition at line 84 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

use_cv

bool PROJECT_NS::Kernel_Elec_NAD::use_cv = true

private

Definition at line 60 of file Kernel_Elec_NAD.h.

Referenced by initializeKernel_impl(), and setInputParam_impl().

use_fall

bool PROJECT_NS::Kernel_Elec_NAD::use_fall = false

private

Definition at line 62 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

use_focus

bool PROJECT_NS::Kernel_Elec_NAD::use_focus = false

private

Definition at line 59 of file Kernel_Elec_NAD.h.

Referenced by initializeKernel_impl(), and setInputParam_impl().

use_fssh

bool PROJECT_NS::Kernel_Elec_NAD::use_fssh

private

Definition at line 99 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputParam_impl().

use_gdtwa

bool PROJECT_NS::Kernel_Elec_NAD::use_gdtwa = false

private

Definition at line 63 of file Kernel_Elec_NAD.h.

Referenced by initializeKernel_impl(), and setInputParam_impl().

use_sqc

bool PROJECT_NS::Kernel_Elec_NAD::use_sqc

private

Definition at line 94 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputParam_impl().

use_strange_win

bool PROJECT_NS::Kernel_Elec_NAD::use_strange_win

private

Definition at line 100 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

use_sum

bool PROJECT_NS::Kernel_Elec_NAD::use_sum = false

private

Definition at line 64 of file Kernel_Elec_NAD.h.

Referenced by initializeKernel_impl(), and setInputParam_impl().

use_wmm

bool PROJECT_NS::Kernel_Elec_NAD::use_wmm = false

private

Definition at line 61 of file Kernel_Elec_NAD.h.

Referenced by setInputParam_impl().

V

kids_real * PROJECT_NS::Kernel_Elec_NAD::V

private

Definition at line 84 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputDataSet_impl().

vpes

kids_real* PROJECT_NS::Kernel_Elec_NAD::vpes

private

Definition at line 84 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

wrho

kids_complex* PROJECT_NS::Kernel_Elec_NAD::wrho

private

Definition at line 87 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputDataSet_impl().

xi1

kids_real PROJECT_NS::Kernel_Elec_NAD::xi1

private

Definition at line 58 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), initializeKernel_impl(), and setInputParam_impl().

xi2

kids_real PROJECT_NS::Kernel_Elec_NAD::xi2

private

Definition at line 58 of file Kernel_Elec_NAD.h.

Referenced by executeKernel_impl(), and setInputParam_impl().

---

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

• Kernel_Elec_NAD.h
• Kernel_Elec_NAD.cpp