< http://warp.povusers.org/FunctionParser/fparser.html More...

Namespaces
namespace	DATA

namespace	Dimension
	Dimension namespace locates read parameters for system size.

namespace	FORCE_OPT

Classes
class	Context

class	DataSet
	DataSet class is a tree-structured container for storage of Tensor and other DataSet. More...

struct	DimenHelper
	DimenHelper is a struct control dimensional utils on the orginal/einsum index for a given tensor. More...

class	EinsumHelper

struct	EinsumIdx
	EinsumIdx is a struct store information of index used in einsum operation. More...

class	elec_utils

class	Expression
	A class representing a mathematical expression. More...

class	Handler
	this class provides a control of simulation More...

class	Kernel
	this class provides the container and implementation of algorithms More...

class	Kernel_Conserve
	This class implements a process for energy conservation. More...

class	Kernel_Dump_DataSet
	this class implements a process for dumping current data with stuctured format More...

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

class	Kernel_Elec_NAD
	initialization kernel for electonic DOFs in NAD More...

class	Kernel_Elec_Switch
	initialization kernel for electonic DOFs in NAD More...

class	Kernel_GWP

class	Kernel_Iter
	Minimal iterator for integration of the equations of motion. More...

class	Kernel_Iter_Adapt

class	Kernel_Load_DataSet
	this class implements a process for loading data in state stucture More...

class	Kernel_NADForce
	this class implements process of calculation of nuclear force for nonadiabatic dynamics More...

class	Kernel_Prioritization
	This class specifies the kernels that prioritizing other kernels. More...

class	Kernel_Random
	Kernel_Random manipulation of random engine and numbers. More...

class	Kernel_Read_Dimensions
	This class specifies the kernels that initialize the dimensions of data. More...

class	Kernel_Recorder

class	Kernel_Representation
	Kernel_Representationfor solving basis transformation for electronic problems. More...

class	Kernel_Update_c

class	Kernel_Update_p

class	Kernel_Update_T

class	Kernel_Update_x

class	KernelInfo

struct	kids_error

struct	MNDOKW

class	Model_Bath

class	Model_CED

class	Model_ElectronTransfer

class	Model_Hello

class	Model_HO

class	Model_Interf_MNDO

class	Model_LVCM

class	MODEL_MD1D

class	Model_NAD1D

class	Model_SystemBath

class	MPI_Guard

class	Node
	Node class is an abstract interface. More...

class	Param
	this class provides an interface wrapper for the parameter data. More...

struct	param_warning

class	Platform

class	Result

struct	RuleEvaluator
	Represents a rule for evaluating an expression. More...

class	RuleSet
	Represents a handler for input/output operations related to expressions. More...

class	Shape
	Shape class provide information about of a Tensor's shape. More...

class	Solver

struct	Status

class	System

class	Tensor
	Tensor class is the container for array-like data. More...

class	VARIABLE

class	VARIABLE_BASE

struct	VariableDescriptor
	Represents a variable token in an expression rule. More...

Typedefs
using	Basic_Dimen = std::size_t

using	Basic_Shape = std::vector<std::size_t>

using	kids_void = void
	Alias for void type.

using	kids_bool = bool
	Alias for bool type.

using	kids_int = int
	Alias for integer type.

using	kids_bint = int
	Alias for integer type.

using	kids_real = double
	Alias for real number type.

using	kids_complex = std::complex<double>
	Alias for complex number type.

using	kids_str = std::string
	Alias for string type.

using	kids_param = Param
	Alias for Param type (to be defined later)

using	kids_dataset = DataSet
	Alias for DataSet type (to be defined later)

template<class T >
using	EigVX = Eigen::Matrix<T, Eigen::Dynamic, 1, EigMajor>

template<class T >
using	EigMX = Eigen::Matrix<T, Eigen::Dynamic, Eigen::Dynamic, EigMajor>

template<class T >
using	EigAX = Eigen::Array<T, Eigen::Dynamic, Eigen::Dynamic, EigMajor>

using	EigVXr = EigVX<kids_real>

using	EigVXc = EigVX<kids_complex>

using	EigMXr = EigMX<kids_real>

using	EigMXc = EigMX<kids_complex>

using	EigAXr = EigMX<kids_real>

using	EigAXc = EigMX<kids_complex>

using	MapVXr = Eigen::Map<EigVXr>

using	MapVXc = Eigen::Map<EigVXc>

using	MapMXr = Eigen::Map<EigMXr>

using	MapMXc = Eigen::Map<EigMXc>

using	MapAXr = Eigen::Map<EigAXr>

using	MapAXc = Eigen::Map<EigAXc>

using	MNDOKW_map = std::map<std::string, std::string>

Enumerations
enum	kids_dtype { kids_void_type , kids_bool_type , kids_int_type , kids_real_type , kids_complex_type , kids_str_type , kids_param_type , kids_dataset_type }

Functions
template<typename T >
void	einsum (EinsumHelper &EH, const std::vector< T * > &data_inputs, T *data_output)

template<typename T >
void	einsum (const std::string &einsum_expression, std::vector< T * > data_inputs, const std::vector< std::vector< std::size_t > > &shape_inputs, T *data_output, const std::vector< std::size_t > &shape_output={})

constexpr int	FMT_WIDTH (int X)
	control the io printing format

bool	ARRAY_ISFINITE (kids_real *A, size_t n)
	Check if all elements of a real array are finite.

bool	ARRAY_ISFINITE (kids_complex *A, size_t n)
	Check if all elements of a complex array are finite.

void	ARRAY_CLEAR (kids_int *A, size_t N)
	Set all elements of an integer array to zero.

void	ARRAY_CLEAR (kids_real *A, size_t N)
	Set all elements of a real array to zero.

void	ARRAY_CLEAR (kids_complex *A, size_t N)
	Set all elements of a complex array to zero.

void	ARRAY_MATMUL (kids_real A, kids_real B, kids_real *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C for real matrices.

void	ARRAY_MATMUL (kids_complex A, kids_complex B, kids_complex *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C for complex matrices.

void	ARRAY_MATMUL (kids_complex A, kids_real B, kids_complex *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C for complex and real matrices.

void	ARRAY_MATMUL (kids_complex A, kids_complex B, kids_real *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C for complex and real matrices.

void	ARRAY_MATMUL_TRANS1 (kids_real A, kids_real B, kids_real *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B^T * C for real matrices.

void	ARRAY_MATMUL_TRANS1 (kids_complex A, kids_complex B, kids_complex *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B^T * C for complex matrices.

void	ARRAY_MATMUL_TRANS1 (kids_complex A, kids_real B, kids_complex *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B^T * C for complex and real matrices.

void	ARRAY_MATMUL_TRANS1 (kids_complex A, kids_complex B, kids_real *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B^T * C for complex and real matrices.

void	ARRAY_MATMUL_TRANS2 (kids_real A, kids_real B, kids_real *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C^T for real matrices.

void	ARRAY_MATMUL_TRANS2 (kids_complex A, kids_complex B, kids_complex *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C^T for complex matrices.

void	ARRAY_MATMUL_TRANS2 (kids_complex A, kids_real B, kids_complex *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C^T for complex and real matrices.

void	ARRAY_MATMUL_TRANS2 (kids_complex A, kids_complex B, kids_real *C, size_t N1, size_t N2, size_t N3)
	Perform matrix multiplication where A = B * C^T for complex and real matrices.

void	ARRAY_OUTER_TRANS2 (kids_real A, kids_real B, kids_real *C, size_t N1, size_t N2)
	Perform outer product with transpose where A = B^T * C for real matrices.

void	ARRAY_OUTER_TRANS2 (kids_complex A, kids_complex B, kids_complex *C, size_t N1, size_t N2)
	Perform outer product with transpose where A = B^T * C for complex matrices.

void	ARRAY_MATMUL3_TRANS1 (kids_real A, kids_real B, kids_real C, kids_real D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B^T * C * D for real matrices.

void	ARRAY_MATMUL3_TRANS1 (kids_complex A, kids_complex B, kids_complex C, kids_complex D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B^T * C * D for complex matrices.

void	ARRAY_MATMUL3_TRANS1 (kids_complex A, kids_real B, kids_complex C, kids_real D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B^T * C * D for complex and real matrices.

void	ARRAY_MATMUL3_TRANS1 (kids_complex A, kids_complex B, kids_real C, kids_complex D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B^T * C * D for complex and real matrices.

void	ARRAY_MATMUL3_TRANS2 (kids_real A, kids_real B, kids_real C, kids_real D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B * C * D^T for real matrices.

void	ARRAY_MATMUL3_TRANS2 (kids_complex A, kids_complex B, kids_complex C, kids_complex D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B * C * D^T for complex matrices.

void	ARRAY_MATMUL3_TRANS2 (kids_complex A, kids_real B, kids_complex C, kids_real D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B * C * D^T for complex and real matrices.

void	ARRAY_MATMUL3_TRANS2 (kids_complex A, kids_complex B, kids_real C, kids_complex D, size_t N1, size_t N2, size_t N0, size_t N3)
	Perform matrix multiplication where A = B * C * D^T for complex and real matrices.

kids_real	ARRAY_TRACE2 (kids_real B, kids_real C, size_t N1, size_t N2)
	Compute the trace of the matrix product B * C for real matrices.

kids_complex	ARRAY_TRACE2 (kids_complex B, kids_complex C, size_t N1, size_t N2)
	Compute the trace of the matrix product B * C for complex matrices.

kids_complex	ARRAY_TRACE2 (kids_complex B, kids_real C, size_t N1, size_t N2)
	Compute the trace of the matrix product B * C for complex and real matrices.

kids_complex	ARRAY_TRACE2 (kids_real B, kids_complex C, size_t N1, size_t N2)
	Compute the trace of the matrix product B * C for real and complex matrices.

kids_real	ARRAY_TRACE2_DIAG (kids_real B, kids_real C, size_t N1, size_t N2)
	Compute the trace of the diagonal elements of the matrix product B * C for real matrices.

kids_complex	ARRAY_TRACE2_DIAG (kids_complex B, kids_complex C, size_t N1, size_t N2)
	Compute the trace of the diagonal elements of the matrix product B * C for complex matrices.

kids_complex	ARRAY_TRACE2_DIAG (kids_complex B, kids_real C, size_t N1, size_t N2)
	Compute the trace of the diagonal elements of the matrix product B * C for complex and real matrices.

kids_complex	ARRAY_TRACE2_DIAG (kids_real B, kids_complex C, size_t N1, size_t N2)
	Compute the trace of the diagonal elements of the matrix product B * C for real and complex matrices.

kids_real	ARRAY_TRACE2_OFFD (kids_real B, kids_real C, size_t N1, size_t N2)
	Compute the trace of the off-diagonal elements of the matrix product B * C for real matrices.

kids_complex	ARRAY_TRACE2_OFFD (kids_complex B, kids_complex C, size_t N1, size_t N2)
	Compute the trace of the off-diagonal elements of the matrix product B * C for complex matrices.

kids_complex	ARRAY_TRACE2_OFFD (kids_complex B, kids_real C, size_t N1, size_t N2)
	Compute the trace of the off-diagonal elements of the matrix product B * C for complex and real matrices.

kids_complex	ARRAY_TRACE2_OFFD (kids_real B, kids_complex C, size_t N1, size_t N2)
	Compute the trace of the off-diagonal elements of the matrix product B * C for real and complex matrices.

kids_real	ARRAY_INNER_TRANS1 (kids_real B, kids_real C, size_t N1)
	Compute the inner product of the transpose of B with C for real matrices.

kids_complex	ARRAY_INNER_TRANS1 (kids_complex B, kids_complex C, size_t N1)
	Compute the inner product of the conjugate transpose of B with C for complex matrices.

kids_complex	ARRAY_INNER_TRANS1 (kids_complex B, kids_real C, size_t N1)
	Compute the inner product of the conjugate transpose of B with C for complex and real matrices.

kids_complex	ARRAY_INNER_TRANS1 (kids_real B, kids_complex C, size_t N1)
	Compute the inner product of the transpose of B with C for real and complex matrices.

kids_real	ARRAY_INNER_VMV_TRANS1 (kids_real B, kids_real C, kids_real *D, size_t N1, size_t N2)
	Compute the inner product of the transpose of the real vector B with the matrix C, element-wise multiplication with the real vector D.

kids_complex	ARRAY_INNER_VMV_TRANS1 (kids_complex B, kids_complex C, kids_complex *D, size_t N1, size_t N2)
	Compute the inner product of the conjugate transpose of the complex vector B with the complex matrix C, element-wise multiplication with the complex vector D.

kids_complex	ARRAY_INNER_VMV_TRANS1 (kids_complex B, kids_real C, kids_complex *D, size_t N1, size_t N2)
	Compute the inner product of the conjugate transpose of the complex vector B with the real matrix C, element-wise multiplication with the complex vector D.

kids_complex	ARRAY_INNER_VMV_TRANS1 (kids_real B, kids_complex C, kids_real *D, size_t N1, size_t N2)
	Compute the inner product of the transpose of the real vector B with the complex matrix C, element-wise multiplication with the real vector D.

void	ARRAY_EYE (kids_real *A, size_t n)
	Generate an identity matrix of size n for real numbers.

void	ARRAY_EYE (kids_complex *A, size_t n)
	Generate an identity matrix of size n for complex numbers.

void	ARRAY_MAT_DIAG (kids_real A, kids_real B, size_t N1)
	Copy the diagonal elements from matrix B to matrix A for real matrices.

void	ARRAY_MAT_DIAG (kids_complex A, kids_complex B, size_t N1)
	Copy the diagonal elements from matrix B to matrix A for complex matrices.

void	ARRAY_MAT_DIAG (kids_complex A, kids_real B, size_t N1)
	Copy the diagonal elements from matrix B to matrix A for complex and real matrices.

void	ARRAY_MAT_OFFD (kids_real A, kids_real B, size_t N1)
	Copy the off-diagonal elements from matrix B to matrix A for real matrices.

void	ARRAY_MAT_OFFD (kids_complex A, kids_complex B, size_t N1)
	Copy the off-diagonal elements from matrix B to matrix A for complex matrices.

void	ARRAY_MAT_OFFD (kids_complex A, kids_real B, size_t N1)
	Copy the off-diagonal elements from matrix B to matrix A for complex and real matrices.

void	LinearSolve (kids_real x, kids_real A, kids_real *b, size_t N)
	Solve a linear system Ax = b for real matrices.

void	EigenSolve (kids_real E, kids_real T, kids_real *A, size_t N)
	Solve the eigenvalue problem for real matrices.

void	EigenSolve (kids_real E, kids_complex T, kids_complex *A, size_t N)
	Solve the eigenvalue problem for (hermite) complex matrices.

void	EigenSolve (kids_complex E, kids_complex T, kids_complex *A, size_t N)
	Solve the eigenvalue problem for general complex matrices.

void	PseudoInverse (kids_real A, kids_real invA, size_t N, kids_real e=1E-5)
	Compute the pseudo-inverse of a matrix for real numbers.

void	MatrixInverse (kids_real invA, kids_real A, size_t N)
	Compute the inverse of a matrix for real numbers.

void	ARRAY_INV_MAT (kids_complex invA, kids_complex A, size_t N)
	Compute the inverse of a matrix for complex numbers.

void	ARRAY_EXP_MAT_GENERAL (kids_complex expkA, kids_complex A, kids_complex k, size_t N)

void	ARRAY_CORRECT_U (kids_complex *U, size_t N)

void	ARRAY_TRANSPOSE (kids_real *A, size_t N1, size_t N2)

void	ARRAY_TRANSPOSE (kids_complex *A, size_t N1, size_t N2)

template<typename T >
kids_dtype	as_enum ()
	Converts a C++ type to its corresponding kids_dtype enumeration.

template<typename T >
std::string	as_str ()
	Converts a C++ type to its string representation.

	DEFINE_BIND_UTILS_FOR (kids_void)

	DEFINE_BIND_UTILS_FOR (kids_int)

	DEFINE_BIND_UTILS_FOR (kids_bool)

	DEFINE_BIND_UTILS_FOR (kids_real)

	DEFINE_BIND_UTILS_FOR (kids_complex)

	DEFINE_BIND_UTILS_FOR (kids_str)

	DEFINE_BIND_UTILS_FOR (kids_param)

	DEFINE_BIND_UTILS_FOR (kids_dataset)

std::string	_subreplace (std::string resource_str, std::string sub_str, std::string new_str)

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

static void	ARRAY_MATMUL_UNIVERSAL (kids_real A, kids_real B, kids_real *C, size_t N1, size_t N2, size_t N3, bool ad1=false, bool ad2=false)

static void	ARRAY_MATMUL_UNIVERSAL (kids_complex A, kids_complex B, kids_complex *C, size_t N1, size_t N2, size_t N3, bool ad1=false, bool ad2=false)

static void	ARRAY_MATMUL_UNIVERSAL (kids_complex A, kids_real B, kids_complex *C, size_t N1, size_t N2, size_t N3, bool ad1=false, bool ad2=false)

static void	ARRAY_MATMUL_UNIVERSAL (kids_complex A, kids_complex B, kids_real *C, size_t N1, size_t N2, size_t N3, bool ad1=false, bool ad2=false)

void	ARRAY_INV_MAT (kids_real invA, kids_real A, size_t N)

template<typename T , typename Tout >
void	einsum_fun (EinsumHelper &EH, Expression< T > &FP, const std::vector< void * > &data_inputs, const std::vector< kids_dtype > &data_idtype, Tout *data_output)
	custumized einsum-like function operation

	DEFINE_POLICY (NADPolicy, EHR, BOSH, CVSH, BOSD, CVSD)

	DEFINE_POLICY (SQCPolicy, SQR, TRI, SPX, BIG)

	DEFINE_POLICY (NADForcePolicy, EHR, BO, CV, BOSD, CVSD, ELSE)

	DEFINE_POLICY (RepresentationPolicy, Diabatic, Adiabatic, Force, Density)

	DEFINE_POLICY (SpacePolicy, H, L)

double	calc_alpha (kids_real *V, int i=0, int k=1, int F=2)

int	calc_wrho (kids_complex wrho, kids_complex rho, double xi, double gamma, double alpha)

double	calc_Ew (kids_real E, kids_complex wrho, int occ)

int	calc_distforce (kids_real f1, kids_real E, kids_real dE, kids_complex wrho, kids_complex *rho, double alpha)
	the force driven from the shape of distorted-density W(\rho)

int	hopping_impulse (kids_real direction, kids_real np, kids_real *nm, kids_real Efrom, kids_real Eto, int from, int to, bool reflect)

	DEFINE_POLICY (BathPolicy, Debye, Ohmic, Closure, HuangRhys, GFactor, ReadFormula, ReadFile, Read)

	DEFINE_POLICY (StrengthPolicy, Lambda, Alpha, Eta, Erg)

	DEFINE_POLICY (LVCMPolicy, PYR3, PYR3_SPEC, PYR4, PYR4_SPEC, PYR24, CRC2, CRC5, BEN5, BUTA5, PENTA5, CED2, CED3, PYR2CED, Read)

	DEFINE_POLICY (NAD1DPolicy, PURE, SAC, SAC2, SAC3, DAC, ECR, DBG, DAG, DRN, NA_I, MORSE3A, MORSE3B, MORSE3C, MORSE15, MORSE15C, MORSE15E, CL1D, JC1D, IVP1, IVP2, IVP3, IVP4)

	DEFINE_POLICY (SystemPolicy, SB, FMO, SF3a, SF3b, SF3c, SF5a, SF5b, FCP, AGG, CYC, Read)

	DEFINE_POLICY (CouplingPolicy, SB, SE, Read)

	DEFINE_POLICY (NSampPolicy, Wigner, Classical, QCT)

std::shared_ptr< Kernel >	ModelFactory (const std::string &name)

int	mspes_SAC (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_SAC2 (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_SAC3 (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_DAC (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_ECR (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_DBG (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_DAG (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_DRN (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_MORSE3A (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_MORSE3B (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_MORSE3C (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_MORSE15 (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_MORSE15C (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_MORSE15E (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_CL1D (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_JC1D (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

int	mspes_NA_I (double V, double dV, double ddV, double R, int flag, int rdim, int fdim)

std::shared_ptr< Kernel >	SolverFactory (const std::string &name, std::shared_ptr< Kernel > kmodel)

std::shared_ptr< Kernel >	NAD_Adapt_Kernel (std::shared_ptr< Kernel > kmodel, std::string NAD_Kernel_name)

std::shared_ptr< Kernel >	NAD_AdaptM_Kernel (std::shared_ptr< Kernel > kmodel, std::string NAD_Kernel_name)

std::shared_ptr< Kernel >	NAD_Kernel (std::shared_ptr< Kernel > kmodel, std::string NAD_Kernel_name)

types_cast
Utility functions for type casting
template<class Tto , class Tfrom = void>
Tto	cast (Tfrom value)

template<class Tto >
Tto	cast_from_complex (kids_complex value)

template<>
kids_complex	cast_from_complex (kids_complex value)

template<class Tto >
Tto	cast (kids_complex value)

template<class Tto , class Tfrom >
Tto	cast_at (void *data, int index=0)

Variables
const std::string	MSG_PARAM_BAD_KEY = "bad key error : "

const std::string	MSG_PARAM_BAD_TYPE = "bad type error : "

const std::string	MSG_DATASET_BAD_KEY = "bad key error : "

const std::string	MSG_DATASET_BAD_SIZE = "bad size error : "

const std::string	MSG_DATASET_BAD_TYPE = "bad type error : "

const std::string	MSG_DATASET_ERR_LOAD = "load error : "

const std::string	MSG_DATASET_ERR_DUMP = "dump error : "

constexpr std::string	OCCUPATION_PLACEHOLDER = "$OCC"

constexpr std::string	TRJ_INDEX_PLACEHOLDER = "$TRJ"

constexpr std::string	MPI_INDEX_PLACEHOLDER = "$MPI"

constexpr std::string	KRULE_KKCMM = "{\"rule\":\"KKCMM<mik>(K1<m[$OCC][$OCC]>)\"}"

constexpr std::string	KRULE_KKwMM = {"$KK_wMM", "KK"}

constexpr std::string	KRULE_KKSQC = {"$KK_SQC", "KK"}

double	mspes_parm [100]

Detailed Description

< http://warp.povusers.org/FunctionParser/fparser.html

Typedef Documentation

◆ Basic_Dimen

using PROJECT_NS::Basic_Dimen = std::size_t

Definition at line 44 of file Shape.h.

◆ Basic_Shape

using PROJECT_NS::Basic_Shape = std::vector<std::size_t>

Definition at line 45 of file Shape.h.

◆ EigAX

template<class T >

using PROJECT_NS::EigAX = Eigen::Array<T, Eigen::Dynamic, Eigen::Dynamic, EigMajor>

Definition at line 23 of file linalg.cpp.

◆ EigAXc

typedef EigMX< kids_complex > PROJECT_NS::EigAXc = EigMX<kids_complex>

Definition at line 30 of file linalg.cpp.

◆ EigAXr

typedef EigMX< kids_real > PROJECT_NS::EigAXr = EigMX<kids_real>

Definition at line 29 of file linalg.cpp.

◆ EigMX

template<class T >

using PROJECT_NS::EigMX = Eigen::Matrix<T, Eigen::Dynamic, Eigen::Dynamic, EigMajor>

Definition at line 20 of file linalg.cpp.

◆ EigMXc

typedef EigMX< kids_complex > PROJECT_NS::EigMXc = EigMX<kids_complex>

Definition at line 28 of file linalg.cpp.

◆ EigMXr

typedef EigMX< kids_real > PROJECT_NS::EigMXr = EigMX<kids_real>

Definition at line 27 of file linalg.cpp.

◆ EigVX

template<class T >

using PROJECT_NS::EigVX = Eigen::Matrix<T, Eigen::Dynamic, 1, EigMajor>

Definition at line 17 of file linalg.cpp.

◆ EigVXc

typedef EigVX< kids_complex > PROJECT_NS::EigVXc = EigVX<kids_complex>

Definition at line 26 of file linalg.cpp.

◆ EigVXr

typedef EigVX< kids_real > PROJECT_NS::EigVXr = EigVX<kids_real>

Definition at line 25 of file linalg.cpp.

◆ kids_bint

using PROJECT_NS::kids_bint = int

Alias for integer type.

Definition at line 58 of file Types.h.

◆ kids_bool

using PROJECT_NS::kids_bool = bool

Alias for bool type.

Definition at line 56 of file Types.h.

◆ kids_complex

using PROJECT_NS::kids_complex = std::complex<double>

Alias for complex number type.

Definition at line 60 of file Types.h.

◆ kids_dataset

using PROJECT_NS::kids_dataset = DataSet

Alias for DataSet type (to be defined later)

Definition at line 63 of file Types.h.

◆ kids_int

using PROJECT_NS::kids_int = int

Alias for integer type.

Definition at line 57 of file Types.h.

◆ kids_param

using PROJECT_NS::kids_param = Param

Alias for Param type (to be defined later)

Definition at line 62 of file Types.h.

◆ kids_real

using PROJECT_NS::kids_real = double

Alias for real number type.

Definition at line 59 of file Types.h.

◆ kids_str

using PROJECT_NS::kids_str = std::string

Alias for string type.

Definition at line 61 of file Types.h.

◆ kids_void

using PROJECT_NS::kids_void = void

Alias for void type.

Definition at line 55 of file Types.h.

◆ MapAXc

typedef Eigen::Map< EigAXc > PROJECT_NS::MapAXc = Eigen::Map<EigAXc>

Definition at line 36 of file linalg.cpp.

◆ MapAXr

typedef Eigen::Map< EigAXr > PROJECT_NS::MapAXr = Eigen::Map<EigAXr>

Definition at line 35 of file linalg.cpp.

◆ MapMXc

typedef Eigen::Map< EigMXc > PROJECT_NS::MapMXc = Eigen::Map<EigMXc>

Definition at line 34 of file linalg.cpp.

◆ MapMXr

typedef Eigen::Map< EigMXr > PROJECT_NS::MapMXr = Eigen::Map<EigMXr>

Definition at line 33 of file linalg.cpp.

◆ MapVXc

typedef Eigen::Map< EigVXc > PROJECT_NS::MapVXc = Eigen::Map<EigVXc>

Definition at line 32 of file linalg.cpp.

◆ MapVXr

typedef Eigen::Map< EigVXr > PROJECT_NS::MapVXr = Eigen::Map<EigVXr>

Definition at line 31 of file linalg.cpp.

◆ MNDOKW_map

using PROJECT_NS::MNDOKW_map = std::map<std::string, std::string>

Definition at line 18 of file Model_Interf_MNDO.h.

Enumeration Type Documentation

◆ kids_dtype

enum PROJECT_NS::kids_dtype

Enumerator
kids_void_type	Represents void type.
kids_bool_type	Represents bool type.
kids_int_type	Represents integer type.
kids_real_type	Represents real number type.
kids_complex_type	Represents complex number type.
kids_str_type	Represents string type.
kids_param_type	Represents Param type.
kids_dataset_type	Represents DataSet type.

Definition at line 43 of file Types.h.

Function Documentation

◆ _subreplace()

std::string PROJECT_NS::_subreplace	(	std::string	resource_str,
		std::string	sub_str,
		std::string	new_str )

inline

Definition at line 46 of file Variable.h.

◆ ARRAY_CLEAR() [1/3]

void PROJECT_NS::ARRAY_CLEAR	(	kids_complex *	A,
		size_t	N )

Set all elements of a complex array to zero.

Parameters

A	Pointer to the complex array.
N	Size of the array.

Definition at line 54 of file linalg.cpp.

◆ ARRAY_CLEAR() [2/3]

void PROJECT_NS::ARRAY_CLEAR	(	kids_int *	A,
		size_t	N )

Set all elements of an integer array to zero.

Parameters

A	Pointer to the integer array.
N	Size of the array.

Definition at line 50 of file linalg.cpp.

◆ ARRAY_CLEAR() [3/3]

void PROJECT_NS::ARRAY_CLEAR	(	kids_real *	A,
		size_t	N )

Set all elements of a real array to zero.

Parameters

A	Pointer to the real array.
N	Size of the array.

Definition at line 52 of file linalg.cpp.

◆ ARRAY_CORRECT_U()

void PROJECT_NS::ARRAY_CORRECT_U	(	kids_complex *	U,
		size_t	N )

Definition at line 132 of file linalg_1.cpp.

References ARRAY_MATMUL3_TRANS2, and EigenSolve().

Referenced by PROJECT_NS::Kernel_GWP::impl_1().

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◆ ARRAY_EXP_MAT_GENERAL()

void PROJECT_NS::ARRAY_EXP_MAT_GENERAL	(	kids_complex *	expkA,
		kids_complex *	A,
		kids_complex	k,
		size_t	N )

Definition at line 97 of file linalg_1.cpp.

References ARRAY_MATMUL3_TRANS2, ARRAY_MATMUL_TRANS1, ARRAY_TRANSPOSE(), and EigenSolve().

Referenced by PROJECT_NS::Kernel_GWP::impl_0().

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◆ ARRAY_EYE() [1/2]

void PROJECT_NS::ARRAY_EYE	(	kids_complex *	A,
		size_t	n )

Generate an identity matrix of size n for complex numbers.

Parameters

A	Pointer to the complex matrix A to store the result.
n	Size of the identity matrix.

Definition at line 453 of file linalg.cpp.

◆ ARRAY_EYE() [2/2]

void PROJECT_NS::ARRAY_EYE	(	kids_real *	A,
		size_t	n )

Generate an identity matrix of size n for real numbers.

Parameters

A	Pointer to the real matrix A to store the result.
n	Size of the identity matrix.

Definition at line 448 of file linalg.cpp.

◆ ARRAY_INNER_TRANS1() [1/4]

kids_complex PROJECT_NS::ARRAY_INNER_TRANS1	(	kids_complex *	B,
		kids_complex *	C,
		size_t	N1 )

Compute the inner product of the conjugate transpose of B with C for complex matrices.

Parameters

B	Pointer to the complex matrix B.
C	Pointer to the complex matrix C.
N1	Number of elements in B and C (length of vectors).

Returns: The inner product of conjugate transpose(B) and C.

Definition at line 406 of file linalg.cpp.

References ARRAY_MATMUL_TRANS1.

◆ ARRAY_INNER_TRANS1() [2/4]

kids_complex PROJECT_NS::ARRAY_INNER_TRANS1	(	kids_complex *	B,
		kids_real *	C,
		size_t	N1 )

Compute the inner product of the conjugate transpose of B with C for complex and real matrices.

Parameters

B	Pointer to the complex matrix B.
C	Pointer to the real matrix C.
N1	Number of elements in B and C (length of vectors).

Returns: The inner product of conjugate transpose(B) and C.

Definition at line 412 of file linalg.cpp.

References ARRAY_MATMUL_TRANS1.

◆ ARRAY_INNER_TRANS1() [3/4]

kids_complex PROJECT_NS::ARRAY_INNER_TRANS1	(	kids_real *	B,
		kids_complex *	C,
		size_t	N1 )

Compute the inner product of the transpose of B with C for real and complex matrices.

Parameters

B	Pointer to the real matrix B.
C	Pointer to the complex matrix C.
N1	Number of elements in B and C (length of vectors).

Returns: The inner product of transpose(B) and C.

Definition at line 418 of file linalg.cpp.

References ARRAY_MATMUL_TRANS1.

◆ ARRAY_INNER_TRANS1() [4/4]

kids_real PROJECT_NS::ARRAY_INNER_TRANS1	(	kids_real *	B,
		kids_real *	C,
		size_t	N1 )

Compute the inner product of the transpose of B with C for real matrices.

Parameters

B	Pointer to the real matrix B.
C	Pointer to the real matrix C.
N1	Number of elements in B and C (length of vectors).

Returns: The inner product of transpose(B) and C.

Definition at line 400 of file linalg.cpp.

References ARRAY_MATMUL_TRANS1.

Referenced by PROJECT_NS::elec_utils::c_sphere(), and PROJECT_NS::Kernel_GWP::calc_dtSele().

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◆ ARRAY_INNER_VMV_TRANS1() [1/4]

kids_complex PROJECT_NS::ARRAY_INNER_VMV_TRANS1	(	kids_complex *	B,
		kids_complex *	C,
		kids_complex *	D,
		size_t	N1,
		size_t	N2 )

Compute the inner product of the conjugate transpose of the complex vector B with the complex matrix C, element-wise multiplication with the complex vector D.

Parameters

B	Pointer to the complex vector B.
C	Pointer to the complex matrix C.
D	Pointer to the complex vector D.
N1	Number of elements in B and rows in C and D.
N2	Number of columns in C and elements in D.

Returns: The inner product of conjugate transpose(B) * C * D.

Definition at line 430 of file linalg.cpp.

References ARRAY_MATMUL3_TRANS1.

◆ ARRAY_INNER_VMV_TRANS1() [2/4]

kids_complex PROJECT_NS::ARRAY_INNER_VMV_TRANS1	(	kids_complex *	B,
		kids_real *	C,
		kids_complex *	D,
		size_t	N1,
		size_t	N2 )

Compute the inner product of the conjugate transpose of the complex vector B with the real matrix C, element-wise multiplication with the complex vector D.

Parameters

B	Pointer to the complex vector B.
C	Pointer to the real matrix C.
D	Pointer to the complex vector D.
N1	Number of elements in B and rows in C and D.
N2	Number of columns in C and elements in D.

Returns: The inner product of conjugate transpose(B) * C * D.

Definition at line 436 of file linalg.cpp.

References ARRAY_MATMUL3_TRANS1.

◆ ARRAY_INNER_VMV_TRANS1() [3/4]

kids_complex PROJECT_NS::ARRAY_INNER_VMV_TRANS1	(	kids_real *	B,
		kids_complex *	C,
		kids_real *	D,
		size_t	N1,
		size_t	N2 )

Compute the inner product of the transpose of the real vector B with the complex matrix C, element-wise multiplication with the real vector D.

Parameters

B	Pointer to the real vector B.
C	Pointer to the complex matrix C.
D	Pointer to the real vector D.
N1	Number of elements in B and rows in C and D.
N2	Number of columns in C and elements in D.

Returns: The inner product of transpose(B) * C * D.

Definition at line 442 of file linalg.cpp.

References ARRAY_MATMUL3_TRANS1.

◆ ARRAY_INNER_VMV_TRANS1() [4/4]

kids_real PROJECT_NS::ARRAY_INNER_VMV_TRANS1	(	kids_real *	B,
		kids_real *	C,
		kids_real *	D,
		size_t	N1,
		size_t	N2 )

Compute the inner product of the transpose of the real vector B with the matrix C, element-wise multiplication with the real vector D.

Parameters

B	Pointer to the real vector B.
C	Pointer to the real matrix C.
D	Pointer to the real vector D.
N1	Number of elements in B and rows in C and D.
N2	Number of columns in C and elements in D.

Returns: The inner product of transpose(B) * C * D.

Definition at line 424 of file linalg.cpp.

References ARRAY_MATMUL3_TRANS1.

Referenced by PROJECT_NS::Kernel_GWP::calc_dtSele(), and PROJECT_NS::Kernel_GWP::calc_Hbasis().

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◆ ARRAY_INV_MAT() [1/2]

void PROJECT_NS::ARRAY_INV_MAT	(	kids_complex *	invA,
		kids_complex *	A,
		size_t	N )

Compute the inverse of a matrix for complex numbers.

Parameters

invA	Pointer to the matrix to store the inverse of A.
A	Pointer to the matrix A.
N	Size of the matrix (number of rows or columns in A).

Definition at line 91 of file linalg_1.cpp.

◆ ARRAY_INV_MAT() [2/2]

void PROJECT_NS::ARRAY_INV_MAT	(	kids_real *	invA,
		kids_real *	A,
		size_t	N )

Definition at line 85 of file linalg_1.cpp.

◆ ARRAY_ISFINITE() [1/2]

bool PROJECT_NS::ARRAY_ISFINITE	(	kids_complex *	A,
		size_t	n )

Check if all elements of a complex array are finite.

Parameters

A	Pointer to the complex array.
n	Size of the array.

Returns: True if all elements are finite, false otherwise.

Definition at line 44 of file linalg.cpp.

◆ ARRAY_ISFINITE() [2/2]

bool PROJECT_NS::ARRAY_ISFINITE	(	kids_real *	A,
		size_t	n )

Check if all elements of a real array are finite.

Parameters

A	Pointer to the real array.
n	Size of the array.

Returns: True if all elements are finite, false otherwise.

Definition at line 38 of file linalg.cpp.

◆ ARRAY_MAT_DIAG() [1/3]

void PROJECT_NS::ARRAY_MAT_DIAG	(	kids_complex *	A,
		kids_complex *	B,
		size_t	N1 )

Copy the diagonal elements from matrix B to matrix A for complex matrices.

Parameters

A	Pointer to the complex matrix A.
B	Pointer to the complex matrix B.
N1	Number of rows and columns in A and B.

Definition at line 465 of file linalg.cpp.

References ARRAY_CLEAR.

◆ ARRAY_MAT_DIAG() [2/3]

void PROJECT_NS::ARRAY_MAT_DIAG	(	kids_complex *	A,
		kids_real *	B,
		size_t	N1 )

Copy the diagonal elements from matrix B to matrix A for complex and real matrices.

Parameters

A	Pointer to the complex matrix A.
B	Pointer to the real matrix B.
N1	Number of rows and columns in A and B.

Definition at line 472 of file linalg.cpp.

References ARRAY_CLEAR.

◆ ARRAY_MAT_DIAG() [3/3]

void PROJECT_NS::ARRAY_MAT_DIAG	(	kids_real *	A,
		kids_real *	B,
		size_t	N1 )

Copy the diagonal elements from matrix B to matrix A for real matrices.

Parameters

A	Pointer to the real matrix A.
B	Pointer to the real matrix B.
N1	Number of rows and columns in A and B.

Definition at line 458 of file linalg.cpp.

References ARRAY_CLEAR.

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

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◆ ARRAY_MAT_OFFD() [1/3]

void PROJECT_NS::ARRAY_MAT_OFFD	(	kids_complex *	A,
		kids_complex *	B,
		size_t	N1 )

Copy the off-diagonal elements from matrix B to matrix A for complex matrices.

Parameters

A	Pointer to the complex matrix A.
B	Pointer to the complex matrix B.
N1	Number of rows and columns in A and B.

Definition at line 486 of file linalg.cpp.

◆ ARRAY_MAT_OFFD() [2/3]

void PROJECT_NS::ARRAY_MAT_OFFD	(	kids_complex *	A,
		kids_real *	B,
		size_t	N1 )

Copy the off-diagonal elements from matrix B to matrix A for complex and real matrices.

Parameters

A	Pointer to the complex matrix A.
B	Pointer to the real matrix B.
N1	Number of rows and columns in A and B.

Definition at line 493 of file linalg.cpp.

◆ ARRAY_MAT_OFFD() [3/3]

void PROJECT_NS::ARRAY_MAT_OFFD	(	kids_real *	A,
		kids_real *	B,
		size_t	N1 )

Copy the off-diagonal elements from matrix B to matrix A for real matrices.

Parameters

A	Pointer to the real matrix A.
B	Pointer to the real matrix B.
N1	Number of rows and columns in A and B.

Definition at line 479 of file linalg.cpp.

◆ ARRAY_MATMUL() [1/4]

void PROJECT_NS::ARRAY_MATMUL	(	kids_complex *	A,
		kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C for complex matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and rows in C.
N3	Number of columns in C and A.

Definition at line 116 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL() [2/4]

void PROJECT_NS::ARRAY_MATMUL	(	kids_complex *	A,
		kids_complex *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and rows in C.
N3	Number of columns in C and A.

Definition at line 124 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL() [3/4]

void PROJECT_NS::ARRAY_MATMUL	(	kids_complex *	A,
		kids_real *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and rows in C.
N3	Number of columns in C and A.

Definition at line 120 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL() [4/4]

void PROJECT_NS::ARRAY_MATMUL	(	kids_real *	A,
		kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C for real matrices.

Parameters

A	Pointer to the result real matrix.
B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and rows in C.
N3	Number of columns in C and A.

Definition at line 112 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL3_TRANS1() [1/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS1	(	kids_complex *	A,
		kids_complex *	B,
		kids_complex *	C,
		kids_complex *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C * D for complex matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
D	Pointer to the third complex matrix.
N1	Number of rows in A.
N2	Number of columns in B^T and rows in C.
N0	Number of columns in B^T and rows in D; N0==0 when C is a diagonal vector and N2 is for rows of D.
N3	Number of columns in D and A.

Definition at line 186 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS1.

◆ ARRAY_MATMUL3_TRANS1() [2/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS1	(	kids_complex *	A,
		kids_complex *	B,
		kids_real *	C,
		kids_complex *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C * D for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
D	Pointer to the third complex matrix.
N1	Number of rows in A.
N2	Number of columns in B^T and rows in C.
N0	Number of columns in B^T and rows in D; N0==0 when C is a diagonal vector and N2 is for rows of D.
N3	Number of columns in D and A.

Definition at line 222 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS1.

◆ ARRAY_MATMUL3_TRANS1() [3/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS1	(	kids_complex *	A,
		kids_real *	B,
		kids_complex *	C,
		kids_real *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C * D for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first real matrix.
C	Pointer to the second complex matrix.
D	Pointer to the third real matrix.
N1	Number of rows in A.
N2	Number of columns in B^T and rows in C.
N0	Number of columns in B^T and rows in D; N0==0 when C is a diagonal vector and N2 is for rows of D.
N3	Number of columns in D and A.

Definition at line 204 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS1.

◆ ARRAY_MATMUL3_TRANS1() [4/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS1	(	kids_real *	A,
		kids_real *	B,
		kids_real *	C,
		kids_real *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C * D for real matrices.

Parameters

A	Pointer to the result real matrix.
B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
D	Pointer to the third real matrix.
N1	Number of rows in A.
N2	Number of columns in B^T and rows in C.
N0	Number of columns in B^T and rows in D; N0==0 when C is a diagonal vector and N2 is for rows of D.
N3	Number of columns in D and A.

Definition at line 168 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS1.

◆ ARRAY_MATMUL3_TRANS2() [1/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS2	(	kids_complex *	A,
		kids_complex *	B,
		kids_complex *	C,
		kids_complex *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B * C * D^T for complex matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
D	Pointer to the third complex matrix.
N1	Number of rows in A.
N2	Number of columns in B and rows in C.
N0	Number of columns in C and rows in D^T; N0==0 when C is a diagonal vector and N2 is for rows of D^T.
N3	Number of columns in D^T and A.

Definition at line 258 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS2.

◆ ARRAY_MATMUL3_TRANS2() [2/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS2	(	kids_complex *	A,
		kids_complex *	B,
		kids_real *	C,
		kids_complex *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B * C * D^T for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
D	Pointer to the third complex matrix.
N1	Number of rows in A.
N2	Number of columns in B and rows in C.
N0	Number of columns in C and rows in D^T; N0==0 when C is a diagonal vector and N2 is for rows of D^T.
N3	Number of columns in D^T and A.

Definition at line 294 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS2.

◆ ARRAY_MATMUL3_TRANS2() [3/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS2	(	kids_complex *	A,
		kids_real *	B,
		kids_complex *	C,
		kids_real *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B * C * D^T for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first real matrix.
C	Pointer to the second complex matrix.
D	Pointer to the third real matrix.
N1	Number of rows in A.
N2	Number of columns in B and rows in C.
N0	Number of columns in C and rows in D^T; N0==0 when C is a diagonal vector and N2 is for rows of D^T.
N3	Number of columns in D^T and A.

Definition at line 276 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS2.

◆ ARRAY_MATMUL3_TRANS2() [4/4]

void PROJECT_NS::ARRAY_MATMUL3_TRANS2	(	kids_real *	A,
		kids_real *	B,
		kids_real *	C,
		kids_real *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Perform matrix multiplication where A = B * C * D^T for real matrices.

Parameters

A	Pointer to the result real matrix.
B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
D	Pointer to the third real matrix.
N1	Number of rows in A.
N2	Number of columns in B and rows in C.
N0	Number of columns in C and rows in D^T; N0==0 when C is a diagonal vector and N2 is for rows of D^T.
N3	Number of columns in D^T and A.

Definition at line 240 of file linalg.cpp.

References ARRAY_MATMUL, and ARRAY_MATMUL_TRANS2.

◆ ARRAY_MATMUL_TRANS1() [1/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS1	(	kids_complex *	A,
		kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C for complex matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B^T and A.
N2	Number of columns in B^T and rows in C.
N3	Number of columns in C and A.

Definition at line 132 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_TRANS1() [2/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS1	(	kids_complex *	A,
		kids_complex *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B^T and A.
N2	Number of columns in B^T and rows in C.
N3	Number of columns in C and A.

Definition at line 140 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_TRANS1() [3/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS1	(	kids_complex *	A,
		kids_real *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first real matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B^T and A.
N2	Number of columns in B^T and rows in C.
N3	Number of columns in C and A.

Definition at line 136 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_TRANS1() [4/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS1	(	kids_real *	A,
		kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B^T * C for real matrices.

Parameters

A	Pointer to the result real matrix.
B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B^T and A.
N2	Number of columns in B^T and rows in C.
N3	Number of columns in C and A.

Definition at line 128 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_TRANS2() [1/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS2	(	kids_complex *	A,
		kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C^T for complex matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and A^T.
N3	Number of columns in C^T and A.

Definition at line 148 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_TRANS2() [2/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS2	(	kids_complex *	A,
		kids_complex *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C^T for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and A^T.
N3	Number of columns in C^T and A.

Definition at line 156 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_TRANS2() [3/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS2	(	kids_complex *	A,
		kids_real *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C^T for complex and real matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first real matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and A^T.
N3	Number of columns in C^T and A.

Definition at line 152 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_TRANS2() [4/4]

void PROJECT_NS::ARRAY_MATMUL_TRANS2	(	kids_real *	A,
		kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Perform matrix multiplication where A = B * C^T for real matrices.

Parameters

A	Pointer to the result real matrix.
B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and A.
N2	Number of columns in B and A^T.
N3	Number of columns in C^T and A.

Definition at line 144 of file linalg.cpp.

References ARRAY_MATMUL_UNIVERSAL().

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◆ ARRAY_MATMUL_UNIVERSAL() [1/4]

static void PROJECT_NS::ARRAY_MATMUL_UNIVERSAL	(	kids_complex *	A,
		kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3,
		bool	ad1 = false,
		bool	ad2 = false )

static

Definition at line 70 of file linalg.cpp.

◆ ARRAY_MATMUL_UNIVERSAL() [2/4]

static void PROJECT_NS::ARRAY_MATMUL_UNIVERSAL	(	kids_complex *	A,
		kids_complex *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3,
		bool	ad1 = false,
		bool	ad2 = false )

static

Definition at line 98 of file linalg.cpp.

◆ ARRAY_MATMUL_UNIVERSAL() [3/4]

static void PROJECT_NS::ARRAY_MATMUL_UNIVERSAL	(	kids_complex *	A,
		kids_real *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3,
		bool	ad1 = false,
		bool	ad2 = false )

static

Definition at line 84 of file linalg.cpp.

◆ ARRAY_MATMUL_UNIVERSAL() [4/4]

static void PROJECT_NS::ARRAY_MATMUL_UNIVERSAL	(	kids_real *	A,
		kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3,
		bool	ad1 = false,
		bool	ad2 = false )

static

Definition at line 56 of file linalg.cpp.

Referenced by ARRAY_MATMUL(), ARRAY_MATMUL(), ARRAY_MATMUL(), ARRAY_MATMUL(), ARRAY_MATMUL_TRANS1(), ARRAY_MATMUL_TRANS1(), ARRAY_MATMUL_TRANS1(), ARRAY_MATMUL_TRANS1(), ARRAY_MATMUL_TRANS2(), ARRAY_MATMUL_TRANS2(), ARRAY_MATMUL_TRANS2(), and ARRAY_MATMUL_TRANS2().

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◆ ARRAY_OUTER_TRANS2() [1/2]

void PROJECT_NS::ARRAY_OUTER_TRANS2	(	kids_complex *	A,
		kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2 )

Perform outer product with transpose where A = B^T * C for complex matrices.

Parameters

A	Pointer to the result complex matrix.
B	Pointer to the first complex vector.
C	Pointer to the second complex vector.
N1	Number of rows in A.
N2	Number of columns in A.

Definition at line 164 of file linalg.cpp.

References ARRAY_MATMUL_TRANS2.

◆ ARRAY_OUTER_TRANS2() [2/2]

void PROJECT_NS::ARRAY_OUTER_TRANS2	(	kids_real *	A,
		kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2 )

Perform outer product with transpose where A = B^T * C for real matrices.

Parameters

A	Pointer to the result real matrix.
B	Pointer to the first real vector.
C	Pointer to the second real vector.
N1	Number of rows in A.
N2	Number of columns in A.

Definition at line 160 of file linalg.cpp.

References ARRAY_MATMUL_TRANS2.

Referenced by PROJECT_NS::Kernel_Elec::ker_from_c().

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◆ ARRAY_TRACE2() [1/4]

kids_complex PROJECT_NS::ARRAY_TRACE2	(	kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the matrix product B * C for complex matrices.

Parameters

B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the matrix product B * C.

Definition at line 319 of file linalg.cpp.

◆ ARRAY_TRACE2() [2/4]

kids_complex PROJECT_NS::ARRAY_TRACE2	(	kids_complex *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the matrix product B * C for complex and real matrices.

Parameters

B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the matrix product B * C.

Definition at line 326 of file linalg.cpp.

◆ ARRAY_TRACE2() [3/4]

kids_complex PROJECT_NS::ARRAY_TRACE2	(	kids_real *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the matrix product B * C for real and complex matrices.

Parameters

B	Pointer to the first real matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the matrix product B * C.

Definition at line 333 of file linalg.cpp.

◆ ARRAY_TRACE2() [4/4]

kids_real PROJECT_NS::ARRAY_TRACE2	(	kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the matrix product B * C for real matrices.

Parameters

B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the matrix product B * C.

Definition at line 312 of file linalg.cpp.

◆ ARRAY_TRACE2_DIAG() [1/4]

kids_complex PROJECT_NS::ARRAY_TRACE2_DIAG	(	kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the diagonal elements of the matrix product B * C for complex matrices.

Parameters

B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the diagonal elements of the matrix product B * C.

Definition at line 347 of file linalg.cpp.

◆ ARRAY_TRACE2_DIAG() [2/4]

kids_complex PROJECT_NS::ARRAY_TRACE2_DIAG	(	kids_complex *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the diagonal elements of the matrix product B * C for complex and real matrices.

Parameters

B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the diagonal elements of the matrix product B * C.

Definition at line 354 of file linalg.cpp.

◆ ARRAY_TRACE2_DIAG() [3/4]

kids_complex PROJECT_NS::ARRAY_TRACE2_DIAG	(	kids_real *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the diagonal elements of the matrix product B * C for real and complex matrices.

Parameters

B	Pointer to the first real matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the diagonal elements of the matrix product B * C.

Definition at line 361 of file linalg.cpp.

◆ ARRAY_TRACE2_DIAG() [4/4]

kids_real PROJECT_NS::ARRAY_TRACE2_DIAG	(	kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the diagonal elements of the matrix product B * C for real matrices.

Parameters

B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the diagonal elements of the matrix product B * C.

Definition at line 340 of file linalg.cpp.

Referenced by PROJECT_NS::Kernel_NADForce::executeKernel_impl().

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◆ ARRAY_TRACE2_OFFD() [1/4]

kids_complex PROJECT_NS::ARRAY_TRACE2_OFFD	(	kids_complex *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the off-diagonal elements of the matrix product B * C for complex matrices.

Parameters

B	Pointer to the first complex matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the off-diagonal elements of the matrix product B * C.

Definition at line 376 of file linalg.cpp.

◆ ARRAY_TRACE2_OFFD() [2/4]

kids_complex PROJECT_NS::ARRAY_TRACE2_OFFD	(	kids_complex *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the off-diagonal elements of the matrix product B * C for complex and real matrices.

Parameters

B	Pointer to the first complex matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the off-diagonal elements of the matrix product B * C.

Definition at line 384 of file linalg.cpp.

◆ ARRAY_TRACE2_OFFD() [3/4]

kids_complex PROJECT_NS::ARRAY_TRACE2_OFFD	(	kids_real *	B,
		kids_complex *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the off-diagonal elements of the matrix product B * C for real and complex matrices.

Parameters

B	Pointer to the first real matrix.
C	Pointer to the second complex matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the off-diagonal elements of the matrix product B * C.

Definition at line 392 of file linalg.cpp.

◆ ARRAY_TRACE2_OFFD() [4/4]

kids_real PROJECT_NS::ARRAY_TRACE2_OFFD	(	kids_real *	B,
		kids_real *	C,
		size_t	N1,
		size_t	N2 )

Compute the trace of the off-diagonal elements of the matrix product B * C for real matrices.

Parameters

B	Pointer to the first real matrix.
C	Pointer to the second real matrix.
N1	Number of rows in B and columns in C.
N2	Number of columns in B and rows in C.

Returns: The trace of the off-diagonal elements of the matrix product B * C.

Definition at line 368 of file linalg.cpp.

Referenced by PROJECT_NS::Kernel_NADForce::executeKernel_impl().

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◆ ARRAY_TRANSPOSE() [1/2]

void PROJECT_NS::ARRAY_TRANSPOSE	(	kids_complex *	A,
		size_t	N1,
		size_t	N2 )

Definition at line 506 of file linalg.cpp.

◆ ARRAY_TRANSPOSE() [2/2]

void PROJECT_NS::ARRAY_TRANSPOSE	(	kids_real *	A,
		size_t	N1,
		size_t	N2 )

Definition at line 500 of file linalg.cpp.

Referenced by ARRAY_EXP_MAT_GENERAL(), and PROJECT_NS::Kernel_Representation::executeKernel_impl().

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◆ as_enum()

template<typename T >

kids_dtype PROJECT_NS::as_enum ( )

Converts a C++ type to its corresponding kids_dtype enumeration.

◆ as_str()

template<typename T >

std::string PROJECT_NS::as_str ( )

Converts a C++ type to its string representation.

◆ calc_alpha()

double PROJECT_NS::calc_alpha	(	kids_real *	V,
		int	i = 0,
		int	k = 1,
		int	F = 2 )

Definition at line 39 of file Kernel_Elec_NAD.cpp.

References phys::math::pi.

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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◆ calc_distforce()

int PROJECT_NS::calc_distforce	(	kids_real *	f1,
		kids_real *	E,
		kids_real *	dE,
		kids_complex *	wrho,
		kids_complex *	rho,
		double	alpha )

the force driven from the shape of distorted-density W(\rho)

Parameters

	f1	The result
	E	adiabatic PES
	dE	The gradients of adiabatic PES
	wrho	The distorted-density W(\rho)
	rho	The density rho
[in]	xi	affine coefficient
[in]	gamma	affine coefficient
[in]	alpha	The distortion parameter

Returns: { description_of_the_return_value }

Definition at line 102 of file Kernel_Elec_NAD.cpp.

References PROJECT_NS::Dimension::F, PROJECT_NS::Dimension::Fadd1, PROJECT_NS::Dimension::FF, and PROJECT_NS::Dimension::N.

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

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◆ calc_Ew()

double PROJECT_NS::calc_Ew	(	kids_real *	E,
		kids_complex *	wrho,
		int	occ )

Definition at line 70 of file Kernel_Elec_NAD.cpp.

References PROJECT_NS::Dimension::F, PROJECT_NS::Dimension::Fadd1, and PROJECT_NS::Kernel_NADForce::NADForce_type.

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

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◆ calc_wrho()

int PROJECT_NS::calc_wrho	(	kids_complex *	wrho,
		kids_complex *	rho,
		double	xi,
		double	gamma,
		double	alpha )

Definition at line 47 of file Kernel_Elec_NAD.cpp.

References PROJECT_NS::Dimension::F, and PROJECT_NS::Dimension::Fadd1.

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

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◆ cast() [1/2]

template<class Tto >

Tto PROJECT_NS::cast ( kids_complex value )

inline

Definition at line 87 of file Types.h.

References value().

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◆ cast() [2/2]

template<class Tto , class Tfrom = void>

Tto PROJECT_NS::cast ( Tfrom value )

inline

Definition at line 71 of file Types.h.

References value().

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◆ cast_at()

template<class Tto , class Tfrom >

Tto PROJECT_NS::cast_at	(	void *	data,
		int	index = 0 )

inline

Definition at line 93 of file Types.h.

◆ cast_from_complex() [1/2]

template<class Tto >

Tto PROJECT_NS::cast_from_complex ( kids_complex value )

inline

Definition at line 76 of file Types.h.

References value().

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◆ cast_from_complex() [2/2]

template<>

kids_complex PROJECT_NS::cast_from_complex ( kids_complex value )

inline

Definition at line 81 of file Types.h.

References value().

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◆ DEFINE_BIND_UTILS_FOR() [1/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_bool )

◆ DEFINE_BIND_UTILS_FOR() [2/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_complex )

◆ DEFINE_BIND_UTILS_FOR() [3/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_dataset )

◆ DEFINE_BIND_UTILS_FOR() [4/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_int )

◆ DEFINE_BIND_UTILS_FOR() [5/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_param )

◆ DEFINE_BIND_UTILS_FOR() [6/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_real )

◆ DEFINE_BIND_UTILS_FOR() [7/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_str )

◆ DEFINE_BIND_UTILS_FOR() [8/8]

PROJECT_NS::DEFINE_BIND_UTILS_FOR ( kids_void )

◆ DEFINE_POLICY() [1/12]

PROJECT_NS::DEFINE_POLICY	(	BathPolicy	,
		Debye	,
		Ohmic	,
		Closure	,
		HuangRhys	,
		GFactor	,
		ReadFormula	,
		ReadFile	,
		Read	)

◆ DEFINE_POLICY() [2/12]

PROJECT_NS::DEFINE_POLICY	(	CouplingPolicy	,
		SB	,
		SE	,
		Read	)

◆ DEFINE_POLICY() [3/12]

PROJECT_NS::DEFINE_POLICY	(	LVCMPolicy	,
		PYR3	,
		PYR3_SPEC	,
		PYR4	,
		PYR4_SPEC	,
		PYR24	,
		CRC2	,
		CRC5	,
		BEN5	,
		BUTA5	,
		PENTA5	,
		CED2	,
		CED3	,
		PYR2CED	,
		Read	)

◆ DEFINE_POLICY() [4/12]

PROJECT_NS::DEFINE_POLICY	(	NAD1DPolicy	,
		PURE	,
		SAC	,
		SAC2	,
		SAC3	,
		DAC	,
		ECR	,
		DBG	,
		DAG	,
		DRN	,
		NA_I	,
		MORSE3A	,
		MORSE3B	,
		MORSE3C	,
		MORSE15	,
		MORSE15C	,
		MORSE15E	,
		CL1D	,
		JC1D	,
		IVP1	,
		IVP2	,
		IVP3	,
		IVP4	)

◆ DEFINE_POLICY() [5/12]

PROJECT_NS::DEFINE_POLICY	(	NADForcePolicy	,
		EHR	,
		BO	,
		CV	,
		BOSD	,
		CVSD	,
		ELSE	)

◆ DEFINE_POLICY() [6/12]

PROJECT_NS::DEFINE_POLICY	(	NADPolicy	,
		EHR	,
		BOSH	,
		CVSH	,
		BOSD	,
		CVSD	)

◆ DEFINE_POLICY() [7/12]

PROJECT_NS::DEFINE_POLICY	(	NSampPolicy	,
		Wigner	,
		Classical	,
		QCT	)

◆ DEFINE_POLICY() [8/12]

PROJECT_NS::DEFINE_POLICY	(	RepresentationPolicy	,
		Diabatic	,
		Adiabatic	,
		Force	,
		Density	)

◆ DEFINE_POLICY() [9/12]

PROJECT_NS::DEFINE_POLICY	(	SpacePolicy	,
		H	,
		L	)

◆ DEFINE_POLICY() [10/12]

PROJECT_NS::DEFINE_POLICY	(	SQCPolicy	,
		SQR	,
		TRI	,
		SPX	,
		BIG	)

◆ DEFINE_POLICY() [11/12]

PROJECT_NS::DEFINE_POLICY	(	StrengthPolicy	,
		Lambda	,
		Alpha	,
		Eta	,
		Erg	)

◆ DEFINE_POLICY() [12/12]

PROJECT_NS::DEFINE_POLICY	(	SystemPolicy	,
		SB	,
		FMO	,
		SF3a	,
		SF3b	,
		SF3c	,
		SF5a	,
		SF5b	,
		FCP	,
		AGG	,
		CYC	,
		Read	)

◆ EigenSolve() [1/3]

void PROJECT_NS::EigenSolve	(	kids_complex *	E,
		kids_complex *	T,
		kids_complex *	A,
		size_t	N )

Solve the eigenvalue problem for general complex matrices.

Parameters

E	Pointer to the array to store the eigenvalues.
T	Pointer to the temporary complex matrix.
A	Pointer to the complex matrix for eigenvalue computation.
N	Size of the matrix (number of rows or columns in A).

Definition at line 62 of file linalg_1.cpp.

◆ EigenSolve() [2/3]

void PROJECT_NS::EigenSolve	(	kids_real *	E,
		kids_complex *	T,
		kids_complex *	A,
		size_t	N )

Solve the eigenvalue problem for (hermite) complex matrices.

Parameters

E	Pointer to the array to store the eigenvalues.
T	Pointer to the temporary complex matrix.
A	Pointer to the complex matrix for eigenvalue computation.
N	Size of the matrix (number of rows or columns in A).

Definition at line 53 of file linalg_1.cpp.

◆ EigenSolve() [3/3]

void PROJECT_NS::EigenSolve	(	kids_real *	E,
		kids_real *	T,
		kids_real *	A,
		size_t	N )

Solve the eigenvalue problem for real matrices.

Parameters

E	Pointer to the array to store the eigenvalues.
T	Pointer to the temporary matrix.
A	Pointer to the matrix for eigenvalue computation.
N	Size of the matrix (number of rows or columns in A).

Definition at line 44 of file linalg_1.cpp.

Referenced by ARRAY_CORRECT_U(), ARRAY_EXP_MAT_GENERAL(), PROJECT_NS::Kernel_Representation::executeKernel_impl(), PROJECT_NS::Kernel_GWP::impl_0(), and PROJECT_NS::Kernel_GWP::impl_1().

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◆ einsum() [1/2]

template<typename T >

void PROJECT_NS::einsum	(	const std::string &	einsum_expression,
		std::vector< T * >	data_inputs,
		const std::vector< std::vector< std::size_t > > &	shape_inputs,
		T *	data_output,
		const std::vector< std::size_t > &	shape_output = {} )

Template Parameters

T data type

Parameters

[in]	einsum_expression	expression for einsum rule
[in]	data_inputs	vector of pointers of data of input tensors
[in]	shapes_inputs	vector of shapes of input tensors
[in,out]	data_output	pointer stored data of output tensor
[in]	shape_output	shape of the output tensor

Definition at line 267 of file Einsum.h.

◆ einsum() [2/2]

template<typename T >

void PROJECT_NS::einsum	(	EinsumHelper &	EH,
		const std::vector< T * > &	data_inputs,
		T *	data_output )

Template Parameters

T data type

Parameters

[in]	EH	EinsumHelper object
[in]	data_inputs	vector of pointers of data of input tensors
[in,out]	data_output	pointer stored data of output tensor

Definition at line 219 of file Einsum.h.

References PROJECT_NS::EinsumHelper::count1, PROJECT_NS::EinsumHelper::count2, PROJECT_NS::EinsumHelper::count3, PROJECT_NS::EinsumHelper::dh_inputs, PROJECT_NS::EinsumHelper::dh_output, PROJECT_NS::EinsumHelper::einsum_dims, PROJECT_NS::EinsumHelper::einsum_iposes, PROJECT_NS::EinsumHelper::ipos_inputs, PROJECT_NS::DimenHelper::mapldims, PROJECT_NS::EinsumHelper::total_esidx, PROJECT_NS::EinsumHelper::total_loop, and PROJECT_NS::EinsumHelper::total_tensor.

◆ einsum_fun()

template<typename T , typename Tout >

void PROJECT_NS::einsum_fun	(	EinsumHelper &	EH,
		Expression< T > &	FP,
		const std::vector< void * > &	data_inputs,
		const std::vector< kids_dtype > &	data_idtype,
		Tout *	data_output )

custumized einsum-like function operation

Template Parameters

T data type

Parameters

[in]	EH	EinsumHelper object
[in]	data_inputs	vector of pointers of data of input tensors
[in,out]	data_output	pointer stored data of output tensor

Definition at line 21 of file RuleEvaluator.cpp.

Referenced by PROJECT_NS::RuleEvaluator::calculateResult().

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◆ FMT_WIDTH()

constexpr int PROJECT_NS::FMT_WIDTH ( int X )

inlineconstexpr

control the io printing format

Definition at line 39 of file fmt.h.

◆ getDictOfKernels()

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

Definition at line 242 of file Kernel.cpp.

◆ hopping_impulse()

int PROJECT_NS::hopping_impulse	(	kids_real *	direction,
		kids_real *	np,
		kids_real *	nm,
		kids_real	Efrom,
		kids_real	Eto,
		int	from,
		int	to,
		bool	reflect )

Definition at line 133 of file Kernel_Elec_NAD.cpp.

References PROJECT_NS::Dimension::N.

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

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◆ LinearSolve()

void PROJECT_NS::LinearSolve	(	kids_real *	x,
		kids_real *	A,
		kids_real *	b,
		size_t	N )

Solve a linear system Ax = b for real matrices.

Parameters

x	Pointer to the solution vector x.
A	Pointer to the coefficient matrix A.
b	Pointer to the right-hand side vector b.
N	Size of the system (number of rows or columns in A).

Definition at line 37 of file linalg_1.cpp.

◆ MatrixInverse()

void PROJECT_NS::MatrixInverse	(	kids_real *	invA,
		kids_real *	A,
		size_t	N )

Compute the inverse of a matrix for real numbers.

Parameters

invA	Pointer to the matrix to store the inverse of A.
A	Pointer to the matrix A.
N	Size of the matrix (number of rows or columns in A).

◆ ModelFactory()

std::shared_ptr< Kernel > PROJECT_NS::ModelFactory ( const std::string & name )

extern

Definition at line 12 of file ModelFactory.cpp.

Referenced by PROJECT_NS::Handler::Handler().

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◆ mspes_CL1D()

int PROJECT_NS::mspes_CL1D	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 402 of file Model_NAD1D.cpp.

References mspes_parm.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_DAC()

int PROJECT_NS::mspes_DAC	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 75 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_DAG()

int PROJECT_NS::mspes_DAG	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 143 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_DBG()

int PROJECT_NS::mspes_DBG	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 113 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_DRN()

int PROJECT_NS::mspes_DRN	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 173 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_ECR()

int PROJECT_NS::mspes_ECR	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 95 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_JC1D()

int PROJECT_NS::mspes_JC1D	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 422 of file Model_NAD1D.cpp.

References mspes_parm.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_MORSE15()

int PROJECT_NS::mspes_MORSE15	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 315 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_MORSE15C()

int PROJECT_NS::mspes_MORSE15C	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 344 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_MORSE15E()

int PROJECT_NS::mspes_MORSE15E	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 373 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_MORSE3A()

int PROJECT_NS::mspes_MORSE3A	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 195 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_MORSE3B()

int PROJECT_NS::mspes_MORSE3B	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 234 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_MORSE3C()

int PROJECT_NS::mspes_MORSE3C	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 273 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_NA_I()

int PROJECT_NS::mspes_NA_I	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 442 of file Model_NAD1D.cpp.

References phys::au_2_amu, and mspes_parm.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_SAC()

int PROJECT_NS::mspes_SAC	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 12 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_SAC2()

int PROJECT_NS::mspes_SAC2	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 32 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ mspes_SAC3()

int PROJECT_NS::mspes_SAC3	(	double *	V,
		double *	dV,
		double *	ddV,
		double *	R,
		int	flag,
		int	rdim,
		int	fdim )

Definition at line 53 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::executeKernel_impl().

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◆ NAD_Adapt_Kernel()

std::shared_ptr< Kernel > PROJECT_NS::NAD_Adapt_Kernel	(	std::shared_ptr< Kernel >	kmodel,
		std::string	NAD_Kernel_name )

Integrator Kernel

Result & Sampling & TCF

Definition at line 17 of file NAD_Adapt_Kernel.cpp.

Referenced by SolverFactory().

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◆ NAD_AdaptM_Kernel()

std::shared_ptr< Kernel > PROJECT_NS::NAD_AdaptM_Kernel	(	std::shared_ptr< Kernel >	kmodel,
		std::string	NAD_Kernel_name )

Integrator Kernel

Result & Sampling & TCF

Definition at line 18 of file NAD_AdaptM_Kernel.cpp.

Referenced by SolverFactory().

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◆ NAD_Kernel()

std::shared_ptr< Kernel > PROJECT_NS::NAD_Kernel	(	std::shared_ptr< Kernel >	kmodel,
		std::string	NAD_Kernel_name )

Integrator Kernel

Result & Sampling & TCF

Definition at line 17 of file NAD_Kernel.cpp.

Referenced by SolverFactory().

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◆ PseudoInverse()

void PROJECT_NS::PseudoInverse	(	kids_real *	A,
		kids_real *	invA,
		size_t	N,
		kids_real	e = 1E-5 )

Compute the pseudo-inverse of a matrix for real numbers.

Parameters

A	Pointer to the matrix A.
invA	Pointer to the matrix to store the pseudo-inverse of A.
N	Size of the matrix (number of rows or columns in A).
e	Tolerance value for singular values.

Definition at line 71 of file linalg_1.cpp.

◆ SolverFactory()

std::shared_ptr< Kernel > PROJECT_NS::SolverFactory	(	const std::string &	name,
		std::shared_ptr< Kernel >	kmodel )

extern

Definition at line 9 of file SolverFactory.cpp.

References NAD_Adapt_Kernel(), NAD_AdaptM_Kernel(), and NAD_Kernel().

Referenced by PROJECT_NS::Handler::Handler().

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Variable Documentation

◆ KRULE_KKCMM

constexpr std::string PROJECT_NS::KRULE_KKCMM = "{\"rule\":\"KKCMM<mik>(K1<m[$OCC][$OCC]>)\"}"

constexpr

Definition at line 12 of file IntrinsicRules.h.

◆ KRULE_KKSQC

constexpr std::string PROJECT_NS::KRULE_KKSQC = {"$KK_SQC", "KK"}

constexpr

Definition at line 14 of file IntrinsicRules.h.

◆ KRULE_KKwMM

constexpr std::string PROJECT_NS::KRULE_KKwMM = {"$KK_wMM", "KK"}

constexpr

Definition at line 13 of file IntrinsicRules.h.

◆ MPI_INDEX_PLACEHOLDER

constexpr std::string PROJECT_NS::MPI_INDEX_PLACEHOLDER = "$MPI"

constexpr

Definition at line 10 of file IntrinsicRules.h.

◆ MSG_DATASET_BAD_KEY

const std::string PROJECT_NS::MSG_DATASET_BAD_KEY = "bad key error : "

Definition at line 38 of file Exception.h.

◆ MSG_DATASET_BAD_SIZE

const std::string PROJECT_NS::MSG_DATASET_BAD_SIZE = "bad size error : "

Definition at line 39 of file Exception.h.

◆ MSG_DATASET_BAD_TYPE

const std::string PROJECT_NS::MSG_DATASET_BAD_TYPE = "bad type error : "

Definition at line 40 of file Exception.h.

◆ MSG_DATASET_ERR_DUMP

const std::string PROJECT_NS::MSG_DATASET_ERR_DUMP = "dump error : "

Definition at line 42 of file Exception.h.

◆ MSG_DATASET_ERR_LOAD

const std::string PROJECT_NS::MSG_DATASET_ERR_LOAD = "load error : "

Definition at line 41 of file Exception.h.

◆ MSG_PARAM_BAD_KEY

const std::string PROJECT_NS::MSG_PARAM_BAD_KEY = "bad key error : "

Definition at line 36 of file Exception.h.

◆ MSG_PARAM_BAD_TYPE

const std::string PROJECT_NS::MSG_PARAM_BAD_TYPE = "bad type error : "

Definition at line 37 of file Exception.h.

◆ mspes_parm

double PROJECT_NS::mspes_parm[100]

Definition at line 10 of file Model_NAD1D.cpp.

Referenced by PROJECT_NS::Model_NAD1D::initializeKernel_impl(), mspes_CL1D(), mspes_JC1D(), mspes_NA_I(), and PROJECT_NS::Model_NAD1D::setInputDataSet_impl().

◆ OCCUPATION_PLACEHOLDER

constexpr std::string PROJECT_NS::OCCUPATION_PLACEHOLDER = "$OCC"

constexpr

Definition at line 8 of file IntrinsicRules.h.

◆ TRJ_INDEX_PLACEHOLDER

constexpr std::string PROJECT_NS::TRJ_INDEX_PLACEHOLDER = "$TRJ"

constexpr

Definition at line 9 of file IntrinsicRules.h.

Namespaces

Classes

Typedefs

Enumerations

Functions

Variables

Detailed Description

Typedef Documentation

◆ Basic_Dimen

◆ Basic_Shape

◆ EigAX

◆ EigAXc

◆ EigAXr

◆ EigMX

◆ EigMXc

◆ EigMXr

◆ EigVX

◆ EigVXc

◆ EigVXr

◆ kids_bint

◆ kids_bool

◆ kids_complex

◆ kids_dataset

◆ kids_int

◆ kids_param

◆ kids_real

◆ kids_str

◆ kids_void

◆ MapAXc

◆ MapAXr

◆ MapMXc

◆ MapMXr

◆ MapVXc

◆ MapVXr

◆ MNDOKW_map

Enumeration Type Documentation

◆ kids_dtype

Function Documentation

◆ _subreplace()

◆ ARRAY_CLEAR() [1/3]

◆ ARRAY_CLEAR() [2/3]

◆ ARRAY_CLEAR() [3/3]

◆ ARRAY_CORRECT_U()

◆ ARRAY_EXP_MAT_GENERAL()

◆ ARRAY_EYE() [1/2]

◆ ARRAY_EYE() [2/2]

◆ ARRAY_INNER_TRANS1() [1/4]

◆ ARRAY_INNER_TRANS1() [2/4]

◆ ARRAY_INNER_TRANS1() [3/4]

◆ ARRAY_INNER_TRANS1() [4/4]

◆ ARRAY_INNER_VMV_TRANS1() [1/4]

◆ ARRAY_INNER_VMV_TRANS1() [2/4]

◆ ARRAY_INNER_VMV_TRANS1() [3/4]

◆ ARRAY_INNER_VMV_TRANS1() [4/4]

◆ ARRAY_INV_MAT() [1/2]

◆ ARRAY_INV_MAT() [2/2]

◆ ARRAY_ISFINITE() [1/2]

◆ ARRAY_ISFINITE() [2/2]

◆ ARRAY_MAT_DIAG() [1/3]

◆ ARRAY_MAT_DIAG() [2/3]

◆ ARRAY_MAT_DIAG() [3/3]

◆ ARRAY_MAT_OFFD() [1/3]

◆ ARRAY_MAT_OFFD() [2/3]

◆ ARRAY_MAT_OFFD() [3/3]

◆ ARRAY_MATMUL() [1/4]

◆ ARRAY_MATMUL() [2/4]

◆ ARRAY_MATMUL() [3/4]

◆ ARRAY_MATMUL() [4/4]

◆ ARRAY_MATMUL3_TRANS1() [1/4]

◆ ARRAY_MATMUL3_TRANS1() [2/4]

◆ ARRAY_MATMUL3_TRANS1() [3/4]

◆ ARRAY_MATMUL3_TRANS1() [4/4]

◆ ARRAY_MATMUL3_TRANS2() [1/4]

◆ ARRAY_MATMUL3_TRANS2() [2/4]

◆ ARRAY_MATMUL3_TRANS2() [3/4]

◆ ARRAY_MATMUL3_TRANS2() [4/4]

◆ ARRAY_MATMUL_TRANS1() [1/4]

◆ ARRAY_MATMUL_TRANS1() [2/4]

◆ ARRAY_MATMUL_TRANS1() [3/4]

◆ ARRAY_MATMUL_TRANS1() [4/4]