Provide linalg APIs by templating. More...

#include <cmath>
#include <complex>
#include "Eigen/Dense"
#include "Eigen/QR"
#include "kids/Types.h"

Include dependency graph for linalg_tpl.h:

Macros
#define	EigMajor Eigen::RowMajor

Typedefs
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>

typedef EigVX< kids_real >	EigVXr

typedef EigVX< kids_complex >	EigVXc

typedef EigMX< kids_real >	EigMXr

typedef EigMX< kids_complex >	EigMXc

typedef EigMX< kids_real >	EigAXr

typedef EigMX< kids_complex >	EigAXc

typedef Eigen::Map< EigVXr >	MapVXr

typedef Eigen::Map< EigVXc >	MapVXc

typedef Eigen::Map< EigMXr >	MapMXr

typedef Eigen::Map< EigMXc >	MapMXc

typedef Eigen::Map< EigAXr >	MapAXr

typedef Eigen::Map< EigAXc >	MapAXc

Functions
template<class T >
bool	ARRAY_ISFINITE (T *A, size_t n)

template<class T >
void	ARRAY_CLEAR (T *A, size_t N)

template<class TA , class TB , class TC >
void	ARRAY_MATMUL (TA A, TB B, TC *C, size_t N1, size_t N2, size_t N3)

template<class TA , class TB , class TC >
void	ARRAY_MATMUL_TRANS1 (TA A, TB B, TC *C, size_t N1, size_t N2, size_t N3)

template<class TA , class TB , class TC >
void	ARRAY_MATMUL_TRANS2 (TA A, TB B, TC *C, size_t N1, size_t N2, size_t N3)

template<class T >
void	ARRAY_OUTER_TRANS2 (T A, T B, T *C, size_t N1, size_t N2)

template<class TA , class T , class TC >
void	ARRAY_MATMUL3_TRANS1 (TA A, T B, TC C, T D, size_t N1, size_t N2, size_t N0, size_t N3)

template<class TA , class T , class TC >
void	ARRAY_MATMUL3_TRANS2 (TA A, T B, TC C, T D, size_t N1, size_t N2, size_t N0, size_t N3)

template<class TB , class TC >
TB	ARRAY_TRACE2 (TB B, TC C, size_t N1, size_t N2)

template<class TB , class TC >
TB	ARRAY_TRACE2_DIAG (TB B, TC C, size_t N1, size_t N2)

template<class TB , class TC >
TB	ARRAY_TRACE2_OFFD (TB B, TC C, size_t N1, size_t N2)

template<class TB , class TC >
TB	ARRAY_INNER_TRANS1 (TB B, TC C, size_t N1)

template<class TB , class TC , class TD >
TB	ARRAY_INNER_VMV_TRANS1 (TB B, TC C, TD *D, size_t N1, size_t N2)

template<class T >
void	ARRAY_EYE (T *A, size_t n)

template<class TA , class TB >
void	ARRAY_MAT_DIAG (TA A, TB B, size_t N1)

template<class TA , class TB >
void	ARRAY_MAT_OFFD (TA A, TB B, size_t N1)

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

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

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

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

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

Detailed Description

Provide linalg APIs by templating.

using Eigen APIs

See also: eigen: https://eigen.tuxfamily.org/dox/

Author: Xin He

Date: 2024-03

Version: 1.0

Copyright

GNU Lesser General Public License (LGPL)

         Copyright (c) 2024 Xin He, Liu-Group

This software is a product of Xin's PhD research conducted by Professor Liu's Group at the College of Chemistry and Molecular Engineering, Peking University. All rights are reserved by Peking University. You should have received a copy of the GNU Lesser General Public License along with this software. If not, see https://www.gnu.org/licenses/lgpl-3.0.en.html

revision:

Date	Description
2024-04-25	rename to linalg_tpl.h and clean code. please use linalg.h instead!

Definition in file linalg_tpl.h.

Macro Definition Documentation

◆ EigMajor

#define EigMajor Eigen::RowMajor

Definition at line 42 of file linalg_tpl.h.

Typedef Documentation

◆ EigAX

template<class T >

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

Definition at line 51 of file linalg_tpl.h.

◆ EigAXc

typedef EigMX<kids_complex> EigAXc

Definition at line 58 of file linalg_tpl.h.

◆ EigAXr

typedef EigMX<kids_real> EigAXr

Definition at line 57 of file linalg_tpl.h.

◆ EigMX

template<class T >

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

Definition at line 48 of file linalg_tpl.h.

◆ EigMXc

typedef EigMX<kids_complex> EigMXc

Definition at line 56 of file linalg_tpl.h.

◆ EigMXr

typedef EigMX<kids_real> EigMXr

Definition at line 55 of file linalg_tpl.h.

◆ EigVX

template<class T >

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

Definition at line 45 of file linalg_tpl.h.

◆ EigVXc

typedef EigVX<kids_complex> EigVXc

Definition at line 54 of file linalg_tpl.h.

◆ EigVXr

typedef EigVX<kids_real> EigVXr

Definition at line 53 of file linalg_tpl.h.

◆ MapAXc

typedef Eigen::Map<EigAXc> MapAXc

Definition at line 64 of file linalg_tpl.h.

◆ MapAXr

typedef Eigen::Map<EigAXr> MapAXr

Definition at line 63 of file linalg_tpl.h.

◆ MapMXc

typedef Eigen::Map<EigMXc> MapMXc

Definition at line 62 of file linalg_tpl.h.

◆ MapMXr

typedef Eigen::Map<EigMXr> MapMXr

Definition at line 61 of file linalg_tpl.h.

◆ MapVXc

typedef Eigen::Map<EigVXc> MapVXc

Definition at line 60 of file linalg_tpl.h.

◆ MapVXr

typedef Eigen::Map<EigVXr> MapVXr

Definition at line 59 of file linalg_tpl.h.

Function Documentation

◆ ARRAY_CLEAR()

template<class T >

void ARRAY_CLEAR	(	T *	A,
		size_t	N )

Definition at line 74 of file linalg_tpl.h.

◆ ARRAY_EYE()

template<class T >

void ARRAY_EYE	(	T *	A,
		size_t	n )

Definition at line 182 of file linalg_tpl.h.

◆ ARRAY_INNER_TRANS1()

template<class TB , class TC >

TB ARRAY_INNER_TRANS1	(	TB *	B,
		TC *	C,
		size_t	N1 )

Definition at line 167 of file linalg_tpl.h.

◆ ARRAY_INNER_VMV_TRANS1()

template<class TB , class TC , class TD >

TB ARRAY_INNER_VMV_TRANS1	(	TB *	B,
		TC *	C,
		TD *	D,
		size_t	N1,
		size_t	N2 )

Definition at line 174 of file linalg_tpl.h.

◆ ARRAY_ISFINITE()

template<class T >

bool ARRAY_ISFINITE	(	T *	A,
		size_t	n )

Definition at line 67 of file linalg_tpl.h.

◆ ARRAY_MAT_DIAG()

template<class TA , class TB >

void ARRAY_MAT_DIAG	(	TA *	A,
		TB *	B,
		size_t	N1 )

Definition at line 188 of file linalg_tpl.h.

References ARRAY_CLEAR.

◆ ARRAY_MAT_OFFD()

template<class TA , class TB >

void ARRAY_MAT_OFFD	(	TA *	A,
		TB *	B,
		size_t	N1 )

Definition at line 197 of file linalg_tpl.h.

◆ ARRAY_MATMUL()

template<class TA , class TB , class TC >

void ARRAY_MATMUL	(	TA *	A,
		TB *	B,
		TC *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Definition at line 79 of file linalg_tpl.h.

◆ ARRAY_MATMUL3_TRANS1()

template<class TA , class T , class TC >

void ARRAY_MATMUL3_TRANS1	(	TA *	A,
		T *	B,
		TC *	C,
		T *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Definition at line 108 of file linalg_tpl.h.

◆ ARRAY_MATMUL3_TRANS2()

template<class TA , class T , class TC >

void ARRAY_MATMUL3_TRANS2	(	TA *	A,
		T *	B,
		TC *	C,
		T *	D,
		size_t	N1,
		size_t	N2,
		size_t	N0,
		size_t	N3 )

Definition at line 125 of file linalg_tpl.h.

◆ ARRAY_MATMUL_TRANS1()

template<class TA , class TB , class TC >

void ARRAY_MATMUL_TRANS1	(	TA *	A,
		TB *	B,
		TC *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Definition at line 87 of file linalg_tpl.h.

◆ ARRAY_MATMUL_TRANS2()

template<class TA , class TB , class TC >

void ARRAY_MATMUL_TRANS2	(	TA *	A,
		TB *	B,
		TC *	C,
		size_t	N1,
		size_t	N2,
		size_t	N3 )

Definition at line 95 of file linalg_tpl.h.

◆ ARRAY_OUTER_TRANS2()

template<class T >

void ARRAY_OUTER_TRANS2	(	T *	A,
		T *	B,
		T *	C,
		size_t	N1,
		size_t	N2 )

Definition at line 103 of file linalg_tpl.h.

References ARRAY_MATMUL_TRANS2.

◆ ARRAY_TRACE2()

template<class TB , class TC >

TB ARRAY_TRACE2	(	TB *	B,
		TC *	C,
		size_t	N1,
		size_t	N2 )

Definition at line 142 of file linalg_tpl.h.

◆ ARRAY_TRACE2_DIAG()

template<class TB , class TC >

TB ARRAY_TRACE2_DIAG	(	TB *	B,
		TC *	C,
		size_t	N1,
		size_t	N2 )

Definition at line 150 of file linalg_tpl.h.

◆ ARRAY_TRACE2_OFFD()

template<class TB , class TC >

TB ARRAY_TRACE2_OFFD	(	TB *	B,
		TC *	C,
		size_t	N1,
		size_t	N2 )

Definition at line 158 of file linalg_tpl.h.

◆ EigenSolve() [1/3]

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

inline

Definition at line 233 of file linalg_tpl.h.

◆ EigenSolve() [2/3]

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

inline

Definition at line 224 of file linalg_tpl.h.

◆ EigenSolve() [3/3]

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

inline

Definition at line 215 of file linalg_tpl.h.

◆ LinearSolve()

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

inline

Definition at line 208 of file linalg_tpl.h.

◆ PseudoInverse()

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

inline

Definition at line 242 of file linalg_tpl.h.

Macros

Typedefs

Functions

Detailed Description

Macro Definition Documentation

◆ EigMajor

Typedef Documentation

◆ EigAX

◆ EigAXc

◆ EigAXr

◆ EigMX

◆ EigMXc

◆ EigMXr

◆ EigVX

◆ EigVXc

◆ EigVXr

◆ MapAXc

◆ MapAXr

◆ MapMXc

◆ MapMXr

◆ MapVXc

◆ MapVXr

Function Documentation

◆ ARRAY_CLEAR()

◆ ARRAY_EYE()

◆ ARRAY_INNER_TRANS1()

◆ ARRAY_INNER_VMV_TRANS1()

◆ ARRAY_ISFINITE()

◆ ARRAY_MAT_DIAG()

◆ ARRAY_MAT_OFFD()

◆ ARRAY_MATMUL()

◆ ARRAY_MATMUL3_TRANS1()

◆ ARRAY_MATMUL3_TRANS2()

◆ ARRAY_MATMUL_TRANS1()

◆ ARRAY_MATMUL_TRANS2()

◆ ARRAY_OUTER_TRANS2()

◆ ARRAY_TRACE2()

◆ ARRAY_TRACE2_DIAG()

◆ ARRAY_TRACE2_OFFD()

◆ EigenSolve() [1/3]

◆ EigenSolve() [2/3]

◆ EigenSolve() [3/3]

◆ LinearSolve()

◆ PseudoInverse()