ModuleBase Namespace Reference

Namespaces
namespace	cuda_compat
namespace	Element_Basis_Index
namespace	Global_File
namespace	GlobalFunc
namespace	libm

Classes
struct	apply_eigenvalues_op
struct	axpy_op
struct	axpy_op< T, base_device::DEVICE_CPU >
class	Bspline
	A class to treat Cardinal B-spline interpolation. More...
struct	cal_ylm_real_op
struct	cal_ylm_real_op< FPTYPE, base_device::DEVICE_CPU >
class	Chebyshev
	A class to treat the Chebyshev expansion. More...
class	Clebsch_Gordan
class	ComplexArray
	A basic type of data for complex array. More...
class	ComplexMatrix
class	CubicSpline
	Cubic spline interplation. More...
struct	dot_real_op
struct	dot_real_op< FPTYPE, base_device::DEVICE_CPU >
struct	dot_real_op< std::complex< FPTYPE >, base_device::DEVICE_CPU >
class	ErrorFunc
class	FFT_BASE
class	FFT_Bundle
class	FFT_CPU
class	FFT_CUDA
class	FFT_DSP
struct	FFT_Guard
class	FFT_ROCM
class	FFTW
class	FFTW< double >
struct	gemm_op
struct	gemm_op< T, base_device::DEVICE_CPU >
struct	gemv_op
struct	gemv_op< T, base_device::DEVICE_CPU >
class	Gram_Schmidt_Orth
class	IntArray
	Integer array. More...
class	Integral
class	Inverse_Matrix_Complex
class	Lebedev_laikov_grid
class	Mathzone
	atomic coordinates conversion functions More...
class	Mathzone_Add1
class	matrix
class	Matrix3
	3x3 matrix and related mathamatical operations More...
struct	matrix_mul_vector_op
struct	matrix_mul_vector_op< T, base_device::DEVICE_CPU >
class	Matrix_Wrapper
struct	matrixCopy
struct	matrixCopy< T, base_device::DEVICE_CPU >
struct	matrixTranspose_op
struct	matrixTranspose_op< T, base_device::DEVICE_CPU >
class	Memory
	Record memory consumption during computation. More...
struct	normalize_op
struct	normalize_op< T, base_device::DEVICE_GPU >
class	Opt_CG
	A class designed to deal with optimization problems with CG method. Three forms of CG methods have been implemented, including standard flow to solve the linear equation Ax = b, Polak-Ribire (PR) form and Hager-Zhang (HZ) form to solve general optimization problems min{f(x)}. We adopt following abbreviation x -> solution d -> direction g -> gradient. More...
class	Opt_DCsrch
	A interface to line search. More...
class	Opt_TN
	A class designed to deal with optimization problems with Truncated-Newton (TN) method. At each step, the optimization direction d is determined by roughly solving linear equation Hd=-g, where H is Hessian matrix of f(x), and g is the gradient df(x)/dx. In this section, we get Hd by interpolation, and solve Hd=-g with CG method. We set three truncated conditions: 1) the residual of CG method has decreased more than 90%; 2) the number of CG iteration is more than 50; 3) the residual of CG method doesn't decrease and the CG iteration is larger than 9. More...
class	PGemmCN
	this class is used to perform parallel matrix multiplication C = alpha * A^H * B + beta * C Here, A and B are local matrices in each proc, C can be C_local or C_global, depending on the value of gatherC C_local is a local matrix in each proc C_global is a global matrix gathered from all procs and all procs have their own C_global matrix with the same C_global and C_local have the same LDC, but different column numbers values. More...
class	PolyInt
struct	precondition_op
class	Random
class	realArray
	double float array More...
struct	scal_op
struct	scal_op< FPTYPE, base_device::DEVICE_CPU >
class	Sph_Bessel_Recursive
class	Sph_Bessel_Recursive_Pool
class	Sphbes
class	SphericalBesselTransformer
	A class that provides spherical Bessel transforms. More...
class	timer
	Tracing computation time. More...
class	Vector3
	3 elements vector More...
struct	vector_add_vector_op
struct	vector_add_vector_op< T, base_device::DEVICE_CPU >
struct	vector_div_constant_op
struct	vector_div_constant_op< T, base_device::DEVICE_CPU >
struct	vector_div_vector_op
struct	vector_div_vector_op< T, base_device::DEVICE_CPU >
struct	vector_mul_real_op
struct	vector_mul_real_op< T, base_device::DEVICE_CPU >
struct	vector_mul_vector_op
struct	vector_mul_vector_op< T, base_device::DEVICE_CPU >
class	Ylm
class	YlmReal

Typedefs
typedef double	TimePoint
	Time point type that works in both MPI and non-MPI environments.

Functions
void	complexArrayxAlloc ()
ComplexArray	operator* (const double r, const ComplexArray &cd)
	Scale a ComplexArray cd by real r.
ComplexArray	operator* (const std::complex< double > c, const ComplexArray &cd)
	Scale a ComplexArray cd by std::complex number c.
double	abs2 (const ComplexArray &cd)
	Sum of absolute squares of all elements in cd.
std::complex< double >	dot (const ComplexArray &cd1, const ComplexArray &cd2)
	Take "dot-product" of two ComplexArray: sum of cd1(conjugate)[i] * cd2[i].
void	scale_accumulate (double r, const ComplexArray &cd1, ComplexArray &cd2)
	Does cd2 += r * cd1.
void	scale_accumulate (std::complex< double > c, const ComplexArray &cd1, ComplexArray &cd2)
	Does cd2 += c * cd1.
void	scaled_sum (double r1, const ComplexArray &cd1, double r2, const ComplexArray &cd2, ComplexArray &cd3)
	Does cd3 = r1*cd1 + r2*cd2.
void	scaled_sum (std::complex< double > c1, const ComplexArray &cd1, std::complex< double > c2, const ComplexArray &cd2, ComplexArray &cd3)
	Does cd3 = c1*cd1 + c2*cd2.
void	point_mult (ComplexArray &a1, ComplexArray &in2, ComplexArray &out)
	out[i] = a1[i] * in2[i]
template<class T >
void	zeros (std::complex< T > *u, int n)
	set elements of u as zero which u is 1_d std::complex array
ComplexMatrix	operator+ (const ComplexMatrix &m1, const ComplexMatrix &m2)
ComplexMatrix	operator- (const ComplexMatrix &m1, const ComplexMatrix &m2)
ComplexMatrix	operator* (const ComplexMatrix &m1, const ComplexMatrix &m2)
ComplexMatrix	operator* (const std::complex< double > &c, const ComplexMatrix &m)
ComplexMatrix	operator* (const ComplexMatrix &m, const std::complex< double > &c)
ComplexMatrix	operator* (const double &r, const ComplexMatrix &m)
ComplexMatrix	operator* (const ComplexMatrix &m, const double &r)
std::complex< double >	trace (const ComplexMatrix &m)
void	scale_accumulate (const std::complex< double > &s, const ComplexMatrix &min, ComplexMatrix &mout)
void	scale_accumulate (const int &nmat, const std::complex< double > &s, ComplexMatrix **min, ComplexMatrix **mout)
void	scaled_sum (const std::complex< double > &s1, const ComplexMatrix &m1, const std::complex< double > &s2, const ComplexMatrix &m2, ComplexMatrix &mout)
void	scaled_sum (const int &nmat, const std::complex< double > &s1, ComplexMatrix **m1, const std::complex< double > &s2, ComplexMatrix **m2, ComplexMatrix **mout)
double	abs2_row (const ComplexMatrix &m, const int ir)
double	abs2_column (const ComplexMatrix &m, const int ic)
double	abs2 (const ComplexMatrix &m)
double	abs2 (const int nmat, ComplexMatrix **m)
ComplexMatrix	transpose (const ComplexMatrix &m, const bool &conjugate)
ComplexMatrix	conj (const ComplexMatrix &m)
const std::complex< double >	ZERO (0.0, 0.0)
const std::complex< double >	ONE (1.0, 0.0)
const std::complex< double >	NEG_ONE (-1.0, 0.0)
const std::complex< double >	IMAG_UNIT (0.0, 1.0)
const std::complex< double >	NEG_IMAG_UNIT (0.0,-1.0)
void	IntArrayAlloc ()
void	Inverse_Matrix_Real (const int dim, const double *in, double *out)
	computes the inverse of a dim*dim real matrix "in" using LAPACK routines "out" contains the inverse on output; "in" is unchanged
std::complex< double >	set_real_tocomplex (const std::complex< double > &x)
std::complex< float >	set_real_tocomplex (const std::complex< float > &x)
double	set_real_tocomplex (const double &x)
float	set_real_tocomplex (const float &x)
std::complex< double >	get_conj (const std::complex< double > &x)
std::complex< float >	get_conj (const std::complex< float > &x)
double	get_conj (const double &x)
float	get_conj (const float &x)
template<typename FPTYPE >
__inline__ FPTYPE	__fact (const int n)
__inline__ int	__semi_fact (const int n)
template void	YlmReal::Ylm_Real< float, base_device::DEVICE_CPU > (base_device::DEVICE_CPU *, int, int, const float *, float *)
template void	YlmReal::Ylm_Real< double, base_device::DEVICE_CPU > (base_device::DEVICE_CPU *, int, int, const double *, double *)
void	matrixAlloc ()
matrix	operator+ (const matrix &m1, const matrix &m2)
matrix	operator- (const matrix &m1, const matrix &m2)
matrix	operator* (const matrix &m1, const matrix &m2)
matrix	operator* (const double &s, const matrix &m)
matrix	operator* (const matrix &m, const double &s)
matrix	transpose (const matrix &m)
double	trace_on (const matrix &A, const matrix &B)
double	mdot (const matrix &A, const matrix &B)
Matrix3	operator+ (const Matrix3 &m1, const Matrix3 &m2)
	Overload operator "+" for two 3x3 matrices m1 and m2 i.e. m1+m2.
Matrix3	operator- (const Matrix3 &m1, const Matrix3 &m2)
	Overload operator "-" for two 3x3 matrices m1 and m2, i.e. m1-m2.
Matrix3	operator/ (const Matrix3 &m, const double &s)
	Overload operator "/" for a (Matrix3)/(scalar) i.e. m/s.
Matrix3	operator* (const Matrix3 &m1, const Matrix3 &m2)
	Overload operator "*" for two 3x3 matrices m1 and m2 i.e. m1*m2.
Matrix3	operator* (const Matrix3 &m, const double &s)
	Overload operator "*" for (Matrix3)*(scalar) i.e. m*s.
Matrix3	operator* (const double &s, const Matrix3 &m)
	Overload operator "*" for (scalar)*(Matrix3) i.e. s*m.
bool	operator== (const Matrix3 &m1, const Matrix3 &m2)
	Overload operator "==" to assert the equality between two 3x3 matrices.
bool	operator!= (const Matrix3 &m1, const Matrix3 &m2)
	Overload operator "!=" to assert the inequality between two 3x3 matrices.
template<typename T >
ModuleBase::Vector3< double >	operator* (const Matrix3 &m, const ModuleBase::Vector3< T > &u)
	Overload operator "*" for (Matrix3)*(Vector3)
template<typename T >
ModuleBase::Vector3< double >	operator* (const ModuleBase::Vector3< T > &u, const Matrix3 &m)
	Overload operator "*" for (Vector3)*(Matrix3)
void	WARNING_QUIT (const std::string &file, const std::string &description)
	Combine the functions of WARNING and QUIT.
void	heapAjust (double *r, int *ind, int s, int m)
void	heapsort (const int n, double *r, int *ind)
void	hpsort (int n, double *ra, int *ind)
void	heapAjust (double r[], int ind[], int s, int m)
int	dcsrch (double &stp, double &f, double &g, double &ftol, double &gtol, double &xtol, char *task, double &stpmin, double &stpmax, int *isave, double *dsave)
void	dcstep (double &stx, double &fx, double &dx, double &sty, double &fy, double &dy, double &stp, double &fp, double &dp, bool &brackt, double &stpmin, double &stpmax)
void	realArrayAlloc ()
template<class T >
void	zeros (T *u, const int n)
void	WARNING (const std::string &file, const std::string &description)
	Print out warning information in warning.log file.
void	WARNING_QUIT (const std::string &file, const std::string &description, int ret)
	Combine the functions of WARNING and QUIT.
TimePoint	get_time ()
	Get current time as a TimePoint.
double	get_duration (const TimePoint &start, const TimePoint &end)
	Calculate duration between two TimePoints in seconds.
void	CHECK_NAME (std::ifstream &ifs, const std::string &name_in, bool quit=true)
	Check the next input from ifs is std::string. This is a global function.
void	CHECK_INT (std::ifstream &ifs, const int &v, bool quit=true)
	Check the next input from ifs is integer. This is a global function.
void	CHECK_DOUBLE (std::ifstream &ifs, const double &v, bool quit=true)
	Check the next input from ifs is double. This is a global function.
void	CHECK_STRING (std::ifstream &ifs, const std::string &v, bool quit=true)
	Check the next input from ifs is std::string. This is a global function.
void	set_quit_out_dir (const std::string &dir)
	Inject the global output directory used by QUIT/WARNING_QUIT/CHECK_WARNING_QUIT for log path resolution and user-facing messages.
void	set_quit_calculation (const std::string &calculation)
	Inject the calculation tag used by CHECK_WARNING_QUIT to compose the fallback log filename ("running_<calculation>.log") when ofs_running is not already open.
void	QUIT (void)
	Close .log files and exit.
void	QUIT (int ret)
	Close .log files and exit.
void	CHECK_WARNING_QUIT (const bool error, const std::string &file, const std::string &description)
	Check, if true, WARNING_QUIT.
template<typename T_task , typename T_out >
void	TASK_DIST_1D (int nworker, int iworker, T_task ntask, T_out &start, T_out &len)
template<typename T_task , typename T_out >
void	BLOCK_TASK_DIST_1D (int nworker, int iworker, T_task ntask, T_task block_size, T_out &start, T_out &len)
void	OMP_PARALLEL (const std::function< void(int, int)> &f)
void	TRY_OMP_PARALLEL (const std::function< void(int, int)> &f)
void	TITLE (const std::string &class_name, const std::string &function_name, const bool disable)
void	TITLE (std::ofstream &ofs, const std::string &class_name, const std::string &function_name, const bool disable)
template<typename FPTYPE >
FPTYPE	truncated_exp (FPTYPE x)
	Truncated exponential function to avoid underflow.
template<typename FPTYPE >
FPTYPE	truncated_erfc (FPTYPE x)
	Truncated complementary error function to avoid underflow for large arguments.
template<typename FPTYPE >
void	truncated_underflow (FPTYPE &x)
	Truncated value function to avoid underflow.
template<>
void	truncated_underflow (double &x)
template<>
void	truncated_underflow (float &x)
template<typename T >
void	truncated_underflow (std::complex< T > &x)
template<class T >
Vector3< T >	operator+ (const Vector3< T > &u, const Vector3< T > &v)
	Overload "+" for two Vector3.
template<class T >
Vector3< T >	operator- (const Vector3< T > &u, const Vector3< T > &v)
	Overload "-" for two Vector3.
template<class T >
T	operator* (const Vector3< T > &u, const Vector3< T > &v)
	Overload "*" to calculate the dot product of two Vector3.
template<class T >
Vector3< T >	operator* (const T &s, const Vector3< T > &u)
	Overload "*" to calculate (Vector3)*scalar.
template<class T >
Vector3< T >	operator* (const Vector3< T > &u, const T &s)
	Overload "*" to calculate scalar*(Vector3)
template<class T >
Vector3< T >	operator/ (const Vector3< T > &u, const T &s)
	Overload "/" to calculate Vector3/scalar.
template<class T >
Vector3< T >	operator/ (const T &s, const Vector3< T > &u)
	Overload "/" to calculate scalar/Vector3.
template<class T >
T	dot (const Vector3< T > &u, const Vector3< T > &v)
	Dot productor of two Vector3.
template<class T >
Vector3< T >	operator^ (const Vector3< T > &u, const Vector3< T > &v)
	Overload "^" for cross product of two Vector3.
template<class T >
Vector3< T >	cross (const Vector3< T > &u, const Vector3< T > &v)
	Cross product of two Vector3.
template<class T >
bool	operator< (const Vector3< T > &u, const Vector3< T > &v)
template<class T >
bool	operator!= (const Vector3< T > &u, const Vector3< T > &v)
template<class T >
bool	operator== (const Vector3< T > &u, const Vector3< T > &v)
void	TITLE (const std::string &class_function_name, bool disable)
template<class Archive , typename T >
void	serialize (Archive &ar, Vector3< T > &v)
template<class Archive >
void	save (Archive &ar, const matrix &m)
template<class Archive >
void	load (Archive &ar, matrix &m)
template<typename T >
void	bcast_data_cereal (T &data, const MPI_Comm &mpi_comm, const int &rank_bcast)

Variables
const double	PI = 3.14159265358979323846
const double	PI_HALF = PI / 2.0
const double	TWO_PI = 2 * PI
const double	FOUR_PI = 4.0 * 3.14159265358979323846
const double	INVERSE_FOUR_PI = 1.0/FOUR_PI
const double	SQRT_INVERSE_FOUR_PI = sqrt(INVERSE_FOUR_PI)
const double	SQRT2 = 1.41421356237309504880
const double	K_BOLTZMAN_SI = 1.3806504e-23
const double	K_BOLTZMAN_AU = 3.1667e-6
const double	Hartree_to_K = 3.1577464e5
const double	BOHR_RADIUS_SI = 0.529177e-10
const double	BOHR_TO_A = 0.5291770
const double	ELECTRONVOLT_SI = 1.6021892e-19
const double	ANGSTROM_AU = 1.8897270
const double	AU_to_FS = 2.418884326505e-2
const double	e2 = 2.0
const double	DEGSPIN = 2.0
const double	Hartree_to_eV = 27.211396
const double	Ry_to_eV = 13.605698
const double	NA = 6.02214129e23
const double	EMASS_SI = 9.1093826e-31
const double	AU_to_MASS = NA*EMASS_SI*1e3
const double	HARTREE_SI = 4.35974394e-18
const double	RYDBERG_SI = HARTREE_SI/2.0
const double	threshold_wg = 1.0e-10
const std::map< std::string, double >	CovalentRadius
const std::map< std::string, std::string >	EleConfig
const std::map< std::string, int >	MinZval
const std::map< std::string, int >	IsTransMetal
const double	memory_warning_threshold_mb = 20.0
const std::string	Name_Angular [5][11]
constexpr double	epsilon = 1e-10
constexpr int	YLMCOEF_SIZE = 36
	ylmcoef coefficient count (supports up to L=5)

Detailed Description

• Tested Functions:
  • Construct
    • construct an int array (2 to 6 dimensions)
  • Creat
    • create an int array (2 to 6 dimensions)
  • GetSize
    • get the total size of an int array
  • GetDim
    • get the dimension of an int array
  • ZeroOut
    • set all elements of an int array to zero
  • GetBound
    • get the size of each dimension of an int array
  • ArrayEqReal
    • set all value of an array to an int number
  • ArrayEqArray
    • equal an intarray to another intarray
  • Parentheses
    • access element by using operator"()"
  • ConstParentheses
    • access element by using "()" through pointer
    • without changing its elements -IntArrayAlloc
    • Warning of integer array allocation error
  • CopyConstructor
    • test copy constructor
  • MoveConstructor
    • test move constructor
  • MoveAssignment
    • test move assignment operator

Tested functions of class matrix:

• constructor:
  • constructed by nrow and ncloumn
  • constructed by a matrix
  • constructed by the rvalue of a matrix
• function create
• operator "=": assigned by a matrix or the rvalue of a matrix
• operator "()": access the element
• operator "*=", "+=", "-="
• function trace_on
• function zero_out
• function fill_out(fill a matrix with a const double)
• function max/min/absmax
• function norm
• function print(print the element which is larger than threshold)
• function reshape(change the index of the array)

Tested functions related to class matrix

• operator "+", "-", "*" between two matrixs
• operator "*" between a double and a matrix, and reverse.
• function transpose
• function trace_on
• function mdot
• function matrixAlloc

Typedef Documentation

TimePoint

typedef double ModuleBase::TimePoint

Time point type that works in both MPI and non-MPI environments.

Function Documentation

__fact()

template<typename FPTYPE >

__inline__ FPTYPE ModuleBase::__fact

(

const int

n

)

__semi_fact()

__inline__ int ModuleBase::__semi_fact

(

const int

n

)

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abs2() [1/3]

double ModuleBase::abs2

(

const ComplexArray &

cd

)

Sum of absolute squares of all elements in cd.

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abs2() [2/3]

double ModuleBase::abs2

(

const ComplexMatrix &

m

)

abs2() [3/3]

double ModuleBase::abs2	(	const int	nmat,
		ComplexMatrix **	m
	)

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abs2_column()

double ModuleBase::abs2_column	(	const ComplexMatrix &	m,
		const int	ic
	)

abs2_row()

double ModuleBase::abs2_row	(	const ComplexMatrix &	m,
		const int	ir
	)

bcast_data_cereal()

template<typename T >

void ModuleBase::bcast_data_cereal	(	T &	data,
		const MPI_Comm &	mpi_comm,
		const int &	rank_bcast
	)

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BLOCK_TASK_DIST_1D()

template<typename T_task , typename T_out >

void ModuleBase::BLOCK_TASK_DIST_1D ( int  nworker, int  iworker, T_task  ntask, T_task  block_size, T_out &  start, T_out &  len  )

inline

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CHECK_DOUBLE()

void ModuleBase::CHECK_DOUBLE	(	std::ifstream &	ifs,
		const double &	v,
		bool	quit = true
	)

Check the next input from ifs is double. This is a global function.

Parameters

[in]	ifs	The input file stream
[in]	v	The double variable for checking
[in]	quit	Whether call WARNING_QUIT to quit or not

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CHECK_INT()

void ModuleBase::CHECK_INT	(	std::ifstream &	ifs,
		const int &	v,
		bool	quit = true
	)

Check the next input from ifs is integer. This is a global function.

Parameters

[in]	ifs	The input file stream
[in]	v	The int variable for checking
[in]	quit	Whether call WARNING_QUIT to quit or not

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CHECK_NAME()

void ModuleBase::CHECK_NAME	(	std::ifstream &	ifs,
		const std::string &	name_in,
		bool	quit = true
	)

Check the next input from ifs is std::string. This is a global function.

Parameters

[in]	ifs	The input file stream
[in]	name_in	The name for checking
[in]	quit	Whether call WARNING_QUIT to quit or not

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CHECK_STRING()

void ModuleBase::CHECK_STRING	(	std::ifstream &	ifs,
		const std::string &	v,
		bool	quit = true
	)

Check the next input from ifs is std::string. This is a global function.

Parameters

[in]	ifs	The input file stream
[in]	v	The std::string variable for checking
[in]	quit	Whether call WARNING_QUIT to quit or not

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CHECK_WARNING_QUIT()

void ModuleBase::CHECK_WARNING_QUIT	(	const bool	error,
		const std::string &	file,
		const std::string &	description
	)

Check, if true, WARNING_QUIT.

Parameters

file	The file where warning happens
description	The warning information

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complexArrayxAlloc()

void ModuleBase::complexArrayxAlloc

(

)

conj()

ComplexMatrix ModuleBase::conj

(

const ComplexMatrix &

m

)

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cross()

template<class T >

Vector3< T > ModuleBase::cross ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

Cross product of two Vector3.

Parameters

u
v

Returns

template <class T>

Note

| i j k | | ux uy uz | | vx vy vz | u.v=(uy*vz-uz*vy)i+(-ux*vz+uz*vx)j+(ux*vy-uy*vx)k

dcsrch()

int ModuleBase::dcsrch	(	double &	stp,
		double &	f,
		double &	g,
		double &	ftol,
		double &	gtol,
		double &	xtol,
		char *	task,
		double &	stpmin,
		double &	stpmax,
		int *	isave,
		double *	dsave
	)

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dcstep()

void ModuleBase::dcstep	(	double &	stx,
		double &	fx,
		double &	dx,
		double &	sty,
		double &	fy,
		double &	dy,
		double &	stp,
		double &	fp,
		double &	dp,
		bool &	brackt,
		double &	stpmin,
		double &	stpmax
	)

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dot() [1/2]

std::complex< double > ModuleBase::dot	(	const ComplexArray &	cd1,
		const ComplexArray &	cd2
	)

Take "dot-product" of two ComplexArray: sum of cd1(conjugate)[i] * cd2[i].

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dot() [2/2]

template<class T >

T ModuleBase::dot ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

Dot productor of two Vector3.

Parameters

u
v

Returns

T

Note

u.v=(ux*vx)+(uy*vy)+(uz*vz)

get_conj() [1/4]

double ModuleBase::get_conj ( const double &  x )

inline

get_conj() [2/4]

float ModuleBase::get_conj ( const float &  x )

inline

get_conj() [3/4]

std::complex< double > ModuleBase::get_conj ( const std::complex< double > &  x )

inline

get_conj() [4/4]

std::complex< float > ModuleBase::get_conj ( const std::complex< float > &  x )

inline

get_duration()

double ModuleBase::get_duration ( const TimePoint &  start, const TimePoint &  end  )

inline

Calculate duration between two TimePoints in seconds.

Parameters

start	Start time point
end	End time point

Returns

double Duration in seconds

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get_time()

TimePoint ModuleBase::get_time ( )

inline

Get current time as a TimePoint.

Returns

TimePoint Current time

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heapAjust() [1/2]

void ModuleBase::heapAjust	(	double *	r,
		int *	ind,
		int	s,
		int	m
	)

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heapAjust() [2/2]

void ModuleBase::heapAjust	(	double	r[],
		int	ind[],
		int	s,
		int	m
	)

heapsort()

void ModuleBase::heapsort	(	const int	n,
		double *	r,
		int *	ind
	)

Examples

/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_pw/pw_distributeg_method1.cpp.

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hpsort()

void ModuleBase::hpsort	(	int	n,
		double *	ra,
		int *	ind
	)

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IMAG_UNIT()

const std::complex< double > ModuleBase::IMAG_UNIT	(	0.	0,
		1.	0
	)

IntArrayAlloc()

void ModuleBase::IntArrayAlloc

(

)

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Inverse_Matrix_Real()

void ModuleBase::Inverse_Matrix_Real	(	const int	dim,
		const double *	in,
		double *	out
	)

computes the inverse of a dim*dim real matrix "in" using LAPACK routines "out" contains the inverse on output; "in" is unchanged

Parameters

dim	[in] dimension of the matrix
in	[in] input matrix
out	[out] output matrix

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load()

template<class Archive >

void ModuleBase::load	(	Archive &	ar,
		matrix &	m
	)

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matrixAlloc()

void ModuleBase::matrixAlloc

(

)

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mdot()

double ModuleBase::mdot	(	const matrix &	A,
		const matrix &	B
	)

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NEG_IMAG_UNIT()

const std::complex< double > ModuleBase::NEG_IMAG_UNIT	(	0.	0,
		-1.	0
	)

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NEG_ONE()

const std::complex< double > ModuleBase::NEG_ONE	(	-1.	0,
		0.	0
	)

OMP_PARALLEL()

void ModuleBase::OMP_PARALLEL ( const std::function< void(int, int)> &  f )

inline

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ONE()

const std::complex< double > ModuleBase::ONE	(	1.	0,
		0.	0
	)

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operator!=() [1/2]

bool ModuleBase::operator!=	(	const Matrix3 &	m1,
		const Matrix3 &	m2
	)

Overload operator "!=" to assert the inequality between two 3x3 matrices.

Parameters

m1
m2

Returns

true: if two matrices are inequal

false: if they equal

= defined in terms of operator ==

operator!=() [2/2]

template<class T >

bool ModuleBase::operator!= ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

operator*() [1/18]

ComplexMatrix ModuleBase::operator*	(	const ComplexMatrix &	m,
		const double &	r
	)

operator*() [2/18]

ComplexMatrix ModuleBase::operator*	(	const ComplexMatrix &	m,
		const std::complex< double > &	c
	)

operator*() [3/18]

ComplexMatrix ModuleBase::operator*	(	const ComplexMatrix &	m1,
		const ComplexMatrix &	m2
	)

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operator*() [4/18]

ComplexMatrix ModuleBase::operator*	(	const double &	r,
		const ComplexMatrix &	m
	)

operator*() [5/18]

matrix ModuleBase::operator*	(	const double &	s,
		const matrix &	m
	)

operator*() [6/18]

Matrix3 ModuleBase::operator*	(	const double &	s,
		const Matrix3 &	m
	)

Overload operator "*" for (scalar)*(Matrix3) i.e. s*m.

Parameters

s	The scalar
m	The 3x3 matrix

Returns

Matrix3

operator*() [7/18]

ComplexArray ModuleBase::operator*	(	const double	r,
		const ComplexArray &	cd
	)

Scale a ComplexArray cd by real r.

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operator*() [8/18]

matrix ModuleBase::operator*	(	const matrix &	m,
		const double &	s
	)

operator*() [9/18]

matrix ModuleBase::operator*	(	const matrix &	m1,
		const matrix &	m2
	)

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operator*() [10/18]

Matrix3 ModuleBase::operator*	(	const Matrix3 &	m,
		const double &	s
	)

Overload operator "*" for (Matrix3)*(scalar) i.e. m*s.

Parameters

m	The 3x3 matrix
s	The scalar

Returns

Matrix3

operator*() [11/18]

template<typename T >

ModuleBase::Vector3< double > ModuleBase::operator*	(	const Matrix3 &	m,
		const ModuleBase::Vector3< T > &	u
	)

Overload operator "*" for (Matrix3)*(Vector3)

Template Parameters

T

Parameters

m	The 3x3 matrix
u	The vector with 3 elements

Returns

ModuleBase::Vector3<double>

Author

Peize Lin

operator*() [12/18]

Matrix3 ModuleBase::operator*	(	const Matrix3 &	m1,
		const Matrix3 &	m2
	)

Overload operator "*" for two 3x3 matrices m1 and m2 i.e. m1*m2.

Parameters

m1
m2

Returns

Matrix3

operator*() [13/18]

template<typename T >

ModuleBase::Vector3< double > ModuleBase::operator*	(	const ModuleBase::Vector3< T > &	u,
		const Matrix3 &	m
	)

Overload operator "*" for (Vector3)*(Matrix3)

Template Parameters

T

Parameters

u	The vector with 3 elements
m	The 3x3 matrix

Returns

ModuleBase::Vector3<double>

operator*() [14/18]

ComplexMatrix ModuleBase::operator*	(	const std::complex< double > &	c,
		const ComplexMatrix &	m
	)

operator*() [15/18]

ComplexArray ModuleBase::operator*	(	const std::complex< double >	c,
		const ComplexArray &	cd
	)

Scale a ComplexArray cd by std::complex number c.

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operator*() [16/18]

template<class T >

Vector3< T > ModuleBase::operator* ( const T &  s, const Vector3< T > &  u  )

inline

Overload "*" to calculate (Vector3)*scalar.

Parameters

[in]	s
[in]	u

Returns

Vector3<T>

operator*() [17/18]

template<class T >

Vector3< T > ModuleBase::operator* ( const Vector3< T > &  u, const T &  s  )

inline

Overload "*" to calculate scalar*(Vector3)

Parameters

u
s

Returns

Vector3<T>

operator*() [18/18]

template<class T >

T ModuleBase::operator* ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

Overload "*" to calculate the dot product of two Vector3.

Parameters

u
v

Returns

template <class T>

operator+() [1/4]

ComplexMatrix ModuleBase::operator+	(	const ComplexMatrix &	m1,
		const ComplexMatrix &	m2
	)

operator+() [2/4]

matrix ModuleBase::operator+	(	const matrix &	m1,
		const matrix &	m2
	)

operator+() [3/4]

Matrix3 ModuleBase::operator+	(	const Matrix3 &	m1,
		const Matrix3 &	m2
	)

Overload operator "+" for two 3x3 matrices m1 and m2 i.e. m1+m2.

Parameters

m1
m2

Returns

Matrix3

operator+() [4/4]

template<class T >

Vector3< T > ModuleBase::operator+ ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

Overload "+" for two Vector3.

Parameters

[in]	u
[in]	v

Returns

Vector3<T>

operator-() [1/4]

ComplexMatrix ModuleBase::operator-	(	const ComplexMatrix &	m1,
		const ComplexMatrix &	m2
	)

operator-() [2/4]

matrix ModuleBase::operator-	(	const matrix &	m1,
		const matrix &	m2
	)

operator-() [3/4]

Matrix3 ModuleBase::operator-	(	const Matrix3 &	m1,
		const Matrix3 &	m2
	)

Overload operator "-" for two 3x3 matrices m1 and m2, i.e. m1-m2.

Parameters

m1
m2

Returns

Matrix3

operator-() [4/4]

template<class T >

Vector3< T > ModuleBase::operator- ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

Overload "-" for two Vector3.

Parameters

[in]	u
[in]	v

Returns

Vector3<T>

operator/() [1/3]

Matrix3 ModuleBase::operator/	(	const Matrix3 &	m,
		const double &	s
	)

Overload operator "/" for a (Matrix3)/(scalar) i.e. m/s.

Parameters

m	The 3x3 matrix
s	The scalar

Returns

Matrix3

operator/() [2/3]

template<class T >

Vector3< T > ModuleBase::operator/ ( const T &  s, const Vector3< T > &  u  )

inline

Overload "/" to calculate scalar/Vector3.

Template Parameters

T

Parameters

s
u

Returns

Vector3<T>

operator/() [3/3]

template<class T >

Vector3< T > ModuleBase::operator/ ( const Vector3< T > &  u, const T &  s  )

inline

Overload "/" to calculate Vector3/scalar.

Template Parameters

T

Parameters

u
s

Returns

Vector3<T>

operator<()

template<class T >

bool ModuleBase::operator<	(	const Vector3< T > &	u,
		const Vector3< T > &	v
	)

operator==() [1/2]

bool ModuleBase::operator==	(	const Matrix3 &	m1,
		const Matrix3 &	m2
	)

Overload operator "==" to assert the equality between two 3x3 matrices.

Parameters

m1
m2

Returns

true: if two matrices equal each other

false: if they do not equal

operator==() [2/2]

template<class T >

bool ModuleBase::operator== ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

operator^()

template<class T >

Vector3< T > ModuleBase::operator^ ( const Vector3< T > &  u, const Vector3< T > &  v  )

inline

Overload "^" for cross product of two Vector3.

Parameters

u
v

Returns

template <class T>

Note

| i j k | | ux uy uz | | vx vy vz | u.v=(uy*vz-uz*vy)i+(-ux*vz+uz*vx)j+(ux*vy-uy*vx)k

point_mult()

void ModuleBase::point_mult	(	ComplexArray &	in1,
		ComplexArray &	in2,
		ComplexArray &	out
	)

out[i] = a1[i] * in2[i]

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QUIT() [1/2]

void ModuleBase::QUIT

(

int

ret

)

Close .log files and exit.

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QUIT() [2/2]

void ModuleBase::QUIT

(

)

Close .log files and exit.

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realArrayAlloc()

void ModuleBase::realArrayAlloc

(

)

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save()

template<class Archive >

void ModuleBase::save	(	Archive &	ar,
		const matrix &	m
	)

scale_accumulate() [1/4]

void ModuleBase::scale_accumulate	(	const int &	nmat,
		const std::complex< double > &	s,
		ComplexMatrix **	min,
		ComplexMatrix **	mout
	)

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scale_accumulate() [2/4]

void ModuleBase::scale_accumulate	(	const std::complex< double > &	s,
		const ComplexMatrix &	min,
		ComplexMatrix &	mout
	)

scale_accumulate() [3/4]

void ModuleBase::scale_accumulate	(	double	r,
		const ComplexArray &	cd1,
		ComplexArray &	cd2
	)

Does cd2 += r * cd1.

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scale_accumulate() [4/4]

void ModuleBase::scale_accumulate	(	const std::complex< double >	c,
		const ComplexArray &	cd1,
		ComplexArray &	cd2
	)

Does cd2 += c * cd1.

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scaled_sum() [1/4]

void ModuleBase::scaled_sum	(	const int &	nmat,
		const std::complex< double > &	s1,
		ComplexMatrix **	m1,
		const std::complex< double > &	s2,
		ComplexMatrix **	m2,
		ComplexMatrix **	mout
	)

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scaled_sum() [2/4]

void ModuleBase::scaled_sum	(	const std::complex< double > &	s1,
		const ComplexMatrix &	m1,
		const std::complex< double > &	s2,
		const ComplexMatrix &	m2,
		ComplexMatrix &	mout
	)

scaled_sum() [3/4]

void ModuleBase::scaled_sum	(	double	r1,
		const ComplexArray &	cd1,
		double	r2,
		const ComplexArray &	cd2,
		ComplexArray &	cd3
	)

Does cd3 = r1*cd1 + r2*cd2.

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scaled_sum() [4/4]

void ModuleBase::scaled_sum	(	std::complex< double >	c1,
		const ComplexArray &	cd1,
		std::complex< double >	c2,
		const ComplexArray &	cd2,
		ComplexArray &	cd3
	)

Does cd3 = c1*cd1 + c2*cd2.

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serialize()

template<class Archive , typename T >

void ModuleBase::serialize	(	Archive &	ar,
		Vector3< T > &	v
	)

set_quit_calculation()

void ModuleBase::set_quit_calculation

(

const std::string &

calculation

)

Inject the calculation tag used by CHECK_WARNING_QUIT to compose the fallback log filename ("running_<calculation>.log") when ofs_running is not already open.

Caller-injected (typically once after input parameters are read). If never set, the fallback filename uses an empty tag.

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set_quit_out_dir()

void ModuleBase::set_quit_out_dir

(

const std::string &

dir

)

Inject the global output directory used by QUIT/WARNING_QUIT/CHECK_WARNING_QUIT for log path resolution and user-facing messages.

Caller-injected (typically once after input parameters are read). If never set, paths fall back to CWD.

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set_real_tocomplex() [1/4]

double ModuleBase::set_real_tocomplex ( const double &  x )

inline

set_real_tocomplex() [2/4]

float ModuleBase::set_real_tocomplex ( const float &  x )

inline

set_real_tocomplex() [3/4]

std::complex< double > ModuleBase::set_real_tocomplex ( const std::complex< double > &  x )

inline

set_real_tocomplex() [4/4]

std::complex< float > ModuleBase::set_real_tocomplex ( const std::complex< float > &  x )

inline

TASK_DIST_1D()

template<typename T_task , typename T_out >

void ModuleBase::TASK_DIST_1D ( int  nworker, int  iworker, T_task  ntask, T_out &  start, T_out &  len  )

inline

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TITLE() [1/3]

void ModuleBase::TITLE	(	const std::string &	class_function_name,
		bool	disable
	)

TITLE() [2/3]

void ModuleBase::TITLE	(	const std::string &	class_name,
		const std::string &	function_name = "",
		const bool	disable = true
	)

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TITLE() [3/3]

void ModuleBase::TITLE	(	std::ofstream &	ofs,
		const std::string &	class_name,
		const std::string &	function_name,
		const bool	disable
	)

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trace()

std::complex< double > ModuleBase::trace

(

const ComplexMatrix &

m

)

trace_on()

double ModuleBase::trace_on	(	const matrix &	A,
		const matrix &	B
	)

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transpose() [1/2]

ComplexMatrix ModuleBase::transpose	(	const ComplexMatrix &	m,
		const bool &	conjugate
	)

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transpose() [2/2]

matrix ModuleBase::transpose

(

const matrix &

m

)

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truncated_erfc()

template<typename FPTYPE >

FPTYPE ModuleBase::truncated_erfc ( FPTYPE  x )

inline

Truncated complementary error function to avoid underflow for large arguments.

This function returns 0 if the real part of the input is greater than 20.0, otherwise it calls std::erfc(x).

Template Parameters

FPTYPE

The floating point type (float, double, or complex).

Parameters

x	The input value.

Returns

FPTYPE The result of the erfc function.

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truncated_exp()

template<typename FPTYPE >

FPTYPE ModuleBase::truncated_exp ( FPTYPE  x )

inline

Truncated exponential function to avoid underflow.

This function returns 0 if the real part of the input is less than -230.0, otherwise it calls ModuleBase::libm::exp(x).

Template Parameters

FPTYPE

The floating point type (float, double, or complex).

Parameters

x	The input value.

Returns

FPTYPE The result of the exponential function.

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truncated_underflow() [1/4]

template<>

void ModuleBase::truncated_underflow ( double &  x )

inline

truncated_underflow() [2/4]

template<>

void ModuleBase::truncated_underflow ( float &  x )

inline

truncated_underflow() [3/4]

template<typename FPTYPE >

void ModuleBase::truncated_underflow ( FPTYPE &  x )

inline

Truncated value function to avoid underflow.

This function returns 0 if the absolute value of the input is less than 1.0e-30, otherwise it returns the input x.

Template Parameters

FPTYPE

The floating point type (float, double, or complex).

Parameters

x	The input value.

Returns

FPTYPE The result of the truncation.

Truncated value function to avoid underflow.

This function modifies the input to 0 if its absolute value is less than 1.0e-30.

Template Parameters

FPTYPE

The floating point type (float, double, or complex).

Parameters

x	The input value to be checked and possibly truncated.

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truncated_underflow() [4/4]

template<typename T >

void ModuleBase::truncated_underflow ( std::complex< T > &  x )

inline

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TRY_OMP_PARALLEL()

void ModuleBase::TRY_OMP_PARALLEL ( const std::function< void(int, int)> &  f )

inline

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WARNING()

void ModuleBase::WARNING	(	const std::string &	file,
		const std::string &	description
	)

Print out warning information in warning.log file.

Parameters

file	The file where warning happens
description	The warning information

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WARNING_QUIT() [1/2]

void ModuleBase::WARNING_QUIT	(	const std::string &	file,
		const std::string &	description
	)

Combine the functions of WARNING and QUIT.

Parameters

file	The file where warning happens
description	The warning information

WARNING_QUIT() [2/2]

void ModuleBase::WARNING_QUIT	(	const std::string &	file,
		const std::string &	description,
		int	ret
	)

Combine the functions of WARNING and QUIT.

Parameters

file	The file where warning happens
description	The warning information

YlmReal::Ylm_Real< double, base_device::DEVICE_CPU >()

template void ModuleBase::YlmReal::Ylm_Real< double, base_device::DEVICE_CPU >	(	base_device::DEVICE_CPU *	,
		int	,
		int	,
		const double *	,
		double *
	)

YlmReal::Ylm_Real< float, base_device::DEVICE_CPU >()

template void ModuleBase::YlmReal::Ylm_Real< float, base_device::DEVICE_CPU >	(	base_device::DEVICE_CPU *	,
		int	,
		int	,
		const float *	,
		float *
	)

ZERO()

const std::complex< double > ModuleBase::ZERO	(	0.	0,
		0.	0
	)

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zeros() [1/2]

template<class T >

void ModuleBase::zeros	(	std::complex< T > *	u,
		int	n
	)

set elements of u as zero which u is 1_d std::complex array

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zeros() [2/2]

template<class T >

void ModuleBase::zeros	(	T *	u,
		const int	n
	)

Variable Documentation

ANGSTROM_AU

const double ModuleBase::ANGSTROM_AU = 1.8897270

AU_to_FS

const double ModuleBase::AU_to_FS = 2.418884326505e-2

AU_to_MASS

const double ModuleBase::AU_to_MASS = NA*EMASS_SI*1e3

BOHR_RADIUS_SI

const double ModuleBase::BOHR_RADIUS_SI = 0.529177e-10

BOHR_TO_A

const double ModuleBase::BOHR_TO_A = 0.5291770

CovalentRadius

const std::map<std::string, double> ModuleBase::CovalentRadius

DEGSPIN

const double ModuleBase::DEGSPIN = 2.0

e2

const double ModuleBase::e2 = 2.0

EleConfig

const std::map<std::string, std::string> ModuleBase::EleConfig

ELECTRONVOLT_SI

const double ModuleBase::ELECTRONVOLT_SI = 1.6021892e-19

EMASS_SI

const double ModuleBase::EMASS_SI = 9.1093826e-31

epsilon

constexpr double ModuleBase::epsilon = 1e-10

constexpr

FOUR_PI

const double ModuleBase::FOUR_PI = 4.0 * 3.14159265358979323846

HARTREE_SI

const double ModuleBase::HARTREE_SI = 4.35974394e-18

Hartree_to_eV

const double ModuleBase::Hartree_to_eV = 27.211396

Hartree_to_K

const double ModuleBase::Hartree_to_K = 3.1577464e5

INVERSE_FOUR_PI

const double ModuleBase::INVERSE_FOUR_PI = 1.0/FOUR_PI

IsTransMetal

const std::map<std::string, int> ModuleBase::IsTransMetal

K_BOLTZMAN_AU

const double ModuleBase::K_BOLTZMAN_AU = 3.1667e-6

K_BOLTZMAN_SI

const double ModuleBase::K_BOLTZMAN_SI = 1.3806504e-23

memory_warning_threshold_mb

const double ModuleBase::memory_warning_threshold_mb = 20.0

MinZval

const std::map<std::string, int> ModuleBase::MinZval

NA

const double ModuleBase::NA = 6.02214129e23

Name_Angular

const std::string ModuleBase::Name_Angular[5][11]

Initial value:

=
    {
        {"s"},
        {"pz", "px", "py"},
        {"dz^2", "dxz", "dyz", "dx^2-y^2", "dxy"},
        {"fz^3", "fxz^2", "fyz^2", "fzx^2-zy^2", "fxyz", "fx^3-3*xy^2", "f3yx^2-y^3"},
        {"g1", "g2", "g3", "g4", "g5", "g6", "g7", "g8", "g9"}
    }

PI

const double ModuleBase::PI = 3.14159265358979323846

PI_HALF

const double ModuleBase::PI_HALF = PI / 2.0

Ry_to_eV

const double ModuleBase::Ry_to_eV = 13.605698

RYDBERG_SI

const double ModuleBase::RYDBERG_SI = HARTREE_SI/2.0

SQRT2

const double ModuleBase::SQRT2 = 1.41421356237309504880

SQRT_INVERSE_FOUR_PI

const double ModuleBase::SQRT_INVERSE_FOUR_PI = sqrt(INVERSE_FOUR_PI)

threshold_wg

const double ModuleBase::threshold_wg = 1.0e-10

TWO_PI

const double ModuleBase::TWO_PI = 2 * PI

YLMCOEF_SIZE

constexpr int ModuleBase::YLMCOEF_SIZE = 36

constexpr

ylmcoef coefficient count (supports up to L=5)