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jiri 2005-02-18 22:08:15 +00:00
parent 02a868e8aa
commit 6f42b9bb18
15 changed files with 195 additions and 208 deletions
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4
auxstorage.h
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@ -1,6 +1,5 @@
#ifndef _AUXSTORAGE_H_ #ifndef _AUXSTORAGE_H_
#define _AUXSTORAGE_H_ #define _AUXSTORAGE_H_
#include "laerror.h"
#include "vec.h" #include "vec.h"
#include "mat.h" #include "mat.h"
#include "smat.h" #include "smat.h"
@ -68,6 +67,7 @@ void AuxStorage<T>::get(NRVec<T> &x, const int pos) const
{ {
if(recl==0) laerror("get from an empty file in AuxStorage"); if(recl==0) laerror("get from an empty file in AuxStorage");
if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");} if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
x.copyonwrite();
if((ssize_t)recl!=read(fd,&x[0],recl)) {perror(""); laerror("read failed in AuxStorage");} if((ssize_t)recl!=read(fd,&x[0],recl)) {perror(""); laerror("read failed in AuxStorage");}
} }
@ -86,6 +86,7 @@ void AuxStorage<T>::get(NRMat<T> &x, const int pos) const
{ {
if(recl==0) laerror("get from an empty file in AuxStorage"); if(recl==0) laerror("get from an empty file in AuxStorage");
if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");} if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
x.copyonwrite();
if((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");} if((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");}
} }
@ -104,6 +105,7 @@ void AuxStorage<T>::get(NRSMat<T> &x, const int pos) const
{ {
if(recl==0) laerror("get from an empty file in AuxStorage"); if(recl==0) laerror("get from an empty file in AuxStorage");
if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");} if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
x.copyonwrite();
if((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");} if((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");}
} }

2
diis.h
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@ -1,4 +1,4 @@
//DIIS convergence acceleration //DIIS convergence acceleration according to Pulay: Chem. Phys. Lett. 73, 393 (1980); J. Comp. Chem. 3,556 (1982)
#ifndef _DIIS_H_ #ifndef _DIIS_H_
#define _DIIS_H_ #define _DIIS_H_
#include "vec.h" #include "vec.h"

4
la.h
View File

@ -1,9 +1,7 @@
#ifndef _LA_H_ #ifndef _LA_H_
#define _LA_H_ #define _LA_H_
#ifdef _GLIBCPP_NO_TEMPLATE_EXPORT //this should be the single include file for the end user
# define export
#endif
#include "vec.h" #include "vec.h"
#include "smat.h" #include "smat.h"

19
la_traits.h
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@ -1,9 +1,26 @@
//////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////
//LA traits classes //LA traits classes and generally needed includes
#ifndef _LA_TRAITS_INCL #ifndef _LA_TRAITS_INCL
#define _LA_TRAITS_INCL #define _LA_TRAITS_INCL
using namespace std;
#include <stdio.h>
#include <string.h>
#include <iostream>
#include <complex>
#include "laerror.h"
extern "C" {
#include "cblas.h"
}
#ifdef _GLIBCPP_NO_TEMPLATE_EXPORT
# define export
#endif
//forward declarations //forward declarations
template<typename C> class NRVec; template<typename C> class NRVec;
template<typename C> class NRMat; template<typename C> class NRMat;

50
mat.cc
View File

@ -187,13 +187,14 @@ const NRVec<T> NRMat<T>::rsum() const
// transpose Mat // transpose Mat
template <typename T> template <typename T>
NRMat<T> & NRMat<T>::transposeme() NRMat<T> & NRMat<T>::transposeme(int n)
{ {
if(n==0) n=nn;
#ifdef DEBUG #ifdef DEBUG
if (nn != mm) laerror("transpose of non-square Mat"); if (n==nn && nn != mm || n>mm || n>nn) laerror("transpose of non-square Mat");
#endif #endif
copyonwrite(); copyonwrite();
for(int i=1; i<nn; i++) for(int i=1; i<n; i++)
for(int j=0; j<i; j++) { for(int j=0; j<i; j++) {
#ifdef MATPTR #ifdef MATPTR
T tmp = v[i][j]; T tmp = v[i][j];
@ -237,26 +238,6 @@ void NRMat<T>::fscanf(FILE *f, const char *format)
/* /*
* BLAS specializations for double and complex<double> * BLAS specializations for double and complex<double>
@ -602,29 +583,6 @@ NRMat< complex<double> >::operator*(const NRSMat< complex<double> > &rhs) const
return result; return result;
} }
// Mat * Vec
const NRVec<double>
NRMat<double>::operator*(const NRVec<double> &vec) const
{
#ifdef DEBUG
if(mm != vec.size()) laerror("incompatible sizes in Mat*Vec");
#endif
NRVec<double> result(nn);
cblas_dgemv(CblasRowMajor, CblasNoTrans, nn, mm, 1.0, (*this)[0],
mm, &vec[0], 1, 0.0, &result[0], 1);
return result;
}
const NRVec< complex<double> >
NRMat< complex<double> >::operator*(const NRVec< complex<double> > &vec) const
{
#ifdef DEBUG
if(mm != vec.size()) laerror("incompatible sizes in Mat*Vec");
#endif
NRVec< complex<double> > result(nn);
cblas_zgemv(CblasRowMajor, CblasNoTrans, nn, mm, (void *)&CONE, (void *)(*this)[0],
mm, (void *)&vec[0], 1, (void *)&CZERO, (void *)&result[0], 1);
return result;
}
// sum of rows // sum of rows
const NRVec<double> NRMat<double>::rsum() const const NRVec<double> NRMat<double>::rsum() const

21
mat.h
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@ -1,8 +1,6 @@
#ifndef _LA_MAT_H_ #ifndef _LA_MAT_H_
#define _LA_MAT_H_ #define _LA_MAT_H_
#include "vec.h"
#include "smat.h"
#include "la_traits.h" #include "la_traits.h"
template <typename T> template <typename T>
@ -55,7 +53,7 @@ public:
inline const NRMat operator-(const NRMat &rhs) const; inline const NRMat operator-(const NRMat &rhs) const;
inline const NRMat operator+(const NRSMat<T> &rhs) const; inline const NRMat operator+(const NRSMat<T> &rhs) const;
inline const NRMat operator-(const NRSMat<T> &rhs) const; inline const NRMat operator-(const NRSMat<T> &rhs) const;
const T dot(const NRMat &rhs) const; // scalar product of Mat.Mat const T dot(const NRMat &rhs) const; // scalar product of Mat.Mat//@@@for complex do conjugate
const NRMat operator*(const NRMat &rhs) const; // Mat * Mat const NRMat operator*(const NRMat &rhs) const; // Mat * Mat
const NRMat oplus(const NRMat &rhs) const; //direct sum const NRMat oplus(const NRMat &rhs) const; //direct sum
const NRMat otimes(const NRMat &rhs) const; //direct product const NRMat otimes(const NRMat &rhs) const; //direct product
@ -64,7 +62,7 @@ public:
const NRMat operator*(const NRSMat<T> &rhs) const; // Mat * Smat const NRMat operator*(const NRSMat<T> &rhs) const; // Mat * Smat
const NRMat operator&(const NRMat &rhs) const; // direct sum const NRMat operator&(const NRMat &rhs) const; // direct sum
const NRMat operator|(const NRMat<T> &rhs) const; // direct product const NRMat operator|(const NRMat<T> &rhs) const; // direct product
const NRVec<T> operator*(const NRVec<T> &rhs) const; // Mat * Vec const NRVec<T> operator*(const NRVec<T> &rhs) const {NRVec<T> result(nn); result.gemv((T)0,*this,'n',(T)1,rhs); return result;}; // Mat * Vec
const NRVec<T> rsum() const; //sum of rows const NRVec<T> rsum() const; //sum of rows
const NRVec<T> csum() const; //sum of columns const NRVec<T> csum() const; //sum of columns
void diagonalof(NRVec<T> &, const bool divide=0) const; //get diagonal void diagonalof(NRVec<T> &, const bool divide=0) const; //get diagonal
@ -74,13 +72,14 @@ public:
inline const T& operator()(const int i, const int j) const; inline const T& operator()(const int i, const int j) const;
inline int nrows() const; inline int nrows() const;
inline int ncols() const; inline int ncols() const;
inline int size() const;
void get(int fd, bool dimensions=1); void get(int fd, bool dimensions=1);
void put(int fd, bool dimensions=1) const; void put(int fd, bool dimensions=1) const;
void copyonwrite(); void copyonwrite();
void resize(const int n, const int m); void resize(const int n, const int m);
inline operator T*(); //get a pointer to the data inline operator T*(); //get a pointer to the data
inline operator const T*() const; inline operator const T*() const;
NRMat & transposeme(); // square matrices only NRMat & transposeme(int n=0); // square matrices only
NRMat & conjugateme(); // square matrices only NRMat & conjugateme(); // square matrices only
const NRMat transpose(bool conj=false) const; const NRMat transpose(bool conj=false) const;
const NRMat conjugate() const; const NRMat conjugate() const;
@ -103,6 +102,7 @@ public:
NRMat & operator+=(const SparseMat<T> &rhs); NRMat & operator+=(const SparseMat<T> &rhs);
NRMat & operator-=(const SparseMat<T> &rhs); NRMat & operator-=(const SparseMat<T> &rhs);
inline void simplify() {}; //just for compatibility with sparse ones inline void simplify() {}; //just for compatibility with sparse ones
bool issymmetric() const {return 0;};
//Strassen's multiplication (better than n^3, analogous syntax to gemm) //Strassen's multiplication (better than n^3, analogous syntax to gemm)
void strassen(const T beta, const NRMat &a, const char transa, const NRMat &b, const char transb, const T alpha);//this := alpha*op( A )*op( B ) + beta*this void strassen(const T beta, const NRMat &a, const char transa, const NRMat &b, const char transb, const T alpha);//this := alpha*op( A )*op( B ) + beta*this
@ -110,6 +110,11 @@ public:
}; };
//due to mutual includes this has to be after full class declaration
#include "vec.h"
#include "smat.h"
#include "sparsemat.h"
// ctors // ctors
template <typename T> template <typename T>
NRMat<T>::NRMat(const int n, const int m) : nn(n), mm(m), count(new int) NRMat<T>::NRMat(const int n, const int m) : nn(n), mm(m), count(new int)
@ -294,6 +299,12 @@ inline int NRMat<T>::ncols() const
return mm; return mm;
} }
template <typename T>
inline int NRMat<T>::size() const
{
return nn*mm;
}
// reference pointer to Mat // reference pointer to Mat
template <typename T> template <typename T>
inline NRMat<T>::operator T* () inline NRMat<T>::operator T* ()

6
nonclass.cc
View File

@ -2,7 +2,11 @@ extern "C" {
#include "atlas_enum.h" #include "atlas_enum.h"
#include "clapack.h" #include "clapack.h"
} }
#include "la.h" #include "vec.h"
#include "smat.h"
#include "mat.h"
#include "nonclass.h"
#ifdef FORTRAN_ #ifdef FORTRAN_
#define FORNAME(x) x##_ #define FORNAME(x) x##_

5
nonclass.h
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@ -74,11 +74,6 @@ extern void gdiagonalize(NRMat<double> &a, NRVec< complex<double> > &w,
extern NRMat<double> matrixfunction(NRSMat<double> a, double (*f) (double)); extern NRMat<double> matrixfunction(NRSMat<double> a, double (*f) (double));
extern NRMat<double> matrixfunction(NRMat<double> a, complex<double> (*f)(const complex<double> &),const bool adjust=0); extern NRMat<double> matrixfunction(NRMat<double> a, complex<double> (*f)(const complex<double> &),const bool adjust=0);
//////////////////////////////
//other than lapack functions/
//////////////////////////////
//functions on matrices //functions on matrices
inline NRMat<double> sqrt(const NRSMat<double> &a) { return matrixfunction(a,&sqrt); } inline NRMat<double> sqrt(const NRSMat<double> &a) { return matrixfunction(a,&sqrt); }
inline NRMat<double> log(const NRSMat<double> &a) { return matrixfunction(a,&log); } inline NRMat<double> log(const NRSMat<double> &a) { return matrixfunction(a,&log); }

33
smat.cc
View File

@ -248,27 +248,6 @@ NRSMat< complex<double> >::dot(const NRSMat< complex<double> > &rhs) const
return dot; return dot;
} }
// x = S * x
const NRVec<double> NRSMat<double>::operator*(const NRVec<double> &rhs) const
{
#ifdef DEBUG
if (nn!=rhs.size()) laerror("incompatible dimension in Smat*Vec");
#endif
NRVec<double> result(nn);
cblas_dspmv(CblasRowMajor, CblasLower, nn, 1.0, v, rhs, 1, 0.0, result, 1);
return result;
}
const NRVec< complex<double> >
NRSMat< complex<double> >::operator*(const NRVec< complex<double> > &rhs) const
{
#ifdef DEBUG
if (nn!=rhs.size()) laerror("incompatible dimension in Smat*Vec");
#endif
NRVec< complex<double> > result(nn);
cblas_zhpmv(CblasRowMajor, CblasLower, nn, (void *)(&CONE), (void *)v,
(const void *)rhs, 1, (void *)(&CZERO), (void *)result, 1);
return result;
}
// norm of the matrix // norm of the matrix
const double NRSMat<double>::norm(const double scalar) const const double NRSMat<double>::norm(const double scalar) const
@ -347,18 +326,6 @@ istream& operator>>(istream &s, NRSMat<T> &x)
return s; return s;
} }
//not implemented yet
const NRVec<int> NRSMat<int>::operator*(NRVec<int> const&rhs) const
{
laerror("NRSMat<int>::operator*(NRVec<int> const&) not implemented yet");
return rhs;
}
const NRVec<char> NRSMat<char>::operator*(NRVec<char> const&rhs) const
{
laerror("NRSMat<char>::operator*(NRVec<char> const&) not implemented yet");
return rhs;
}

22
smat.h
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@ -1,8 +1,6 @@
#ifndef _LA_SMAT_H_ #ifndef _LA_SMAT_H_
#define _LA_SMAT_H_ #define _LA_SMAT_H_
#include "vec.h"
#include "mat.h"
#include "la_traits.h" #include "la_traits.h"
#define NN2 (nn*(nn+1)/2) #define NN2 (nn*(nn+1)/2)
@ -44,8 +42,8 @@ public:
inline const NRMat<T> operator-(const NRMat<T> &rhs) const; inline const NRMat<T> operator-(const NRMat<T> &rhs) const;
const NRMat<T> operator*(const NRSMat &rhs) const; // SMat*SMat const NRMat<T> operator*(const NRSMat &rhs) const; // SMat*SMat
const NRMat<T> operator*(const NRMat<T> &rhs) const; // SMat*Mat const NRMat<T> operator*(const NRMat<T> &rhs) const; // SMat*Mat
const T dot(const NRSMat &rhs) const; // Smat.Smat const T dot(const NRSMat &rhs) const; // Smat.Smat//@@@for complex do conjugate
const NRVec<T> operator*(const NRVec<T> &rhs) const; const NRVec<T> operator*(const NRVec<T> &rhs) const {NRVec<T> result(nn); result.gemv((T)0,*this,'n',(T)1,rhs); return result;}; // Mat * Vec
void diagonalof(NRVec<T> &, const bool divide=0) const; //get diagonal void diagonalof(NRVec<T> &, const bool divide=0) const; //get diagonal
inline const T& operator[](const int ij) const; inline const T& operator[](const int ij) const;
inline T& operator[](const int ij); inline T& operator[](const int ij);
@ -53,6 +51,7 @@ public:
inline T& operator()(const int i, const int j); inline T& operator()(const int i, const int j);
inline int nrows() const; inline int nrows() const;
inline int ncols() const; inline int ncols() const;
inline int size() const;
const double norm(const T scalar=(T)0) const; const double norm(const T scalar=(T)0) const;
void axpy(const T alpha, const NRSMat &x); // this+= a*x void axpy(const T alpha, const NRSMat &x); // this+= a*x
inline const T amax() const; inline const T amax() const;
@ -69,9 +68,15 @@ public:
//members concerning sparse matrix //members concerning sparse matrix
explicit NRSMat(const SparseMat<T> &rhs); // dense from sparse explicit NRSMat(const SparseMat<T> &rhs); // dense from sparse
inline void simplify() {}; //just for compatibility with sparse ones inline void simplify() {}; //just for compatibility with sparse ones
bool issymmetric() const {return 1;}
}; };
// INLINES //due to mutual includes this has to be after full class declaration
#include "vec.h"
#include "mat.h"
#include "sparsemat.h"
// ctors // ctors
template <typename T> template <typename T>
inline NRSMat<T>::NRSMat(const int n) : nn(n), v(new T[NN2]), inline NRSMat<T>::NRSMat(const int n) : nn(n), v(new T[NN2]),
@ -293,6 +298,13 @@ inline int NRSMat<T>::ncols() const
return nn; return nn;
} }
template <typename T>
inline int NRSMat<T>::size() const
{
return NN2;
}
// max value // max value
inline const double NRSMat<double>::amax() const inline const double NRSMat<double>::amax() const
{ {

37
sparsemat.cc
View File

@ -1,7 +1,5 @@
#include <string> #include <string>
#include <cmath> #include <cmath>
#include <complex>
#include <iostream>
#include <stdlib.h> #include <stdlib.h>
#include <sys/types.h> #include <sys/types.h>
#include <sys/stat.h> #include <sys/stat.h>
@ -14,10 +12,6 @@ template SparseMat<double>;
template SparseMat<complex<double> >; template SparseMat<complex<double> >;
#ifdef _GLIBCPP_NO_TEMPLATE_EXPORT
# define export
#endif
export template <class T> export template <class T>
ostream& operator<<(ostream &s, const SparseMat<T> &x) ostream& operator<<(ostream &s, const SparseMat<T> &x)
@ -403,7 +397,7 @@ export template <class T>
void SparseMat<T>::incsize(const SPMatindex n, const SPMatindex m) void SparseMat<T>::incsize(const SPMatindex n, const SPMatindex m)
{ {
if(symmetric && n!=m) laerror("unsymmetric size increment of a symmetric sparsemat"); if(symmetric && n!=m) laerror("unsymmetric size increment of a symmetric sparsemat");
if(!count && nn==0 && mm==0) count=new int(1); if(!count ) count=new int(1);
copyonwrite();//this errors if !count copyonwrite();//this errors if !count
unsort(); unsort();
nn+=n; nn+=n;
@ -883,34 +877,8 @@ else
} }
//multiplication with dense vector from both sides
template <class T>
const NRVec<T> SparseMat<T>::multiplyvector(const NRVec<T> &vec, const bool transp) const
{
if(transp && nn!=(SPMatindex)vec.size() || !transp && mm!=(SPMatindex)vec.size()) laerror("incompatible sizes in sparsemat*vector");
NRVec<T> result(transp?mm:nn);
result.gemv((T)0, *this, transp?'t':'n', (T)1., vec);
return result;
}
template <class T>
const NRVec<T> NRVec<T>::operator*(const SparseMat<T> &mat) const
{
if(mat.nrows()!= (SPMatindex)size()) laerror("incompatible sizes in vector*sparsemat");
NRVec<T> result((T)0,mat.ncols());
matel<T> *l=mat.getlist();
bool symmetric=mat.issymmetric();
while(l)
{
result.v[l->col]+= l->elem*v[l->row];
if(symmetric&&l->row!=l->col) result.v[l->row]+= l->elem*v[l->col];
l=l->next;
}
return result;
}
template<class T> template<class T>
const T SparseMat<T>::trace() const const T SparseMat<T>::trace() const
{ {
@ -1249,7 +1217,6 @@ template SparseMat<T> & SparseMat<T>::operator-=(const T a); \
template NRMat<T>::NRMat(const SparseMat<T> &rhs); \ template NRMat<T>::NRMat(const SparseMat<T> &rhs); \
template NRSMat<T>::NRSMat(const SparseMat<T> &rhs); \ template NRSMat<T>::NRSMat(const SparseMat<T> &rhs); \
template NRVec<T>::NRVec(const SparseMat<T> &rhs); \ template NRVec<T>::NRVec(const SparseMat<T> &rhs); \
template const NRVec<T> SparseMat<T>::operator*(const NRVec<T> &vec) const; \
template const NRVec<T> NRVec<T>::operator*(const SparseMat<T> &mat) const; \ template const NRVec<T> NRVec<T>::operator*(const SparseMat<T> &mat) const; \
template SparseMat<T> & SparseMat<T>::join(SparseMat<T> &rhs); \ template SparseMat<T> & SparseMat<T>::join(SparseMat<T> &rhs); \
template const T SparseMat<T>::trace() const; \ template const T SparseMat<T>::trace() const; \
@ -1263,7 +1230,7 @@ template void NRVec<T>::gemv(const T beta, const SparseMat<T> &a, const char tra
INSTANTIZE(double) INSTANTIZE(double)
INSTANTIZE(complex<double>) //some functions are not OK for hermitean matrices, needs a revision!!!
// some functions are not OK for hermitean! INSTANTIZE(complex<double>)
#endif #endif

39
sparsemat.h
View File

@ -1,14 +1,13 @@
#ifndef _SPARSEMAT_H_ #ifndef _SPARSEMAT_H_
#define _SPARSEMAT_H_ #define _SPARSEMAT_H_
//for vectors and dense matrices we shall need #include "la_traits.h"
#include "la.h"
template<class T> template<typename T>
inline const T MAX(const T &a, const T &b) inline const T MAX(const T &a, const T &b)
{return b > a ? (b) : (a);} {return b > a ? (b) : (a);}
template<class T> template<typename T>
inline void SWAP(T &a, T &b) inline void SWAP(T &a, T &b)
{T dum=a; a=b; b=dum;} {T dum=a; a=b; b=dum;}
@ -21,7 +20,7 @@ typedef unsigned int SPMatindex;
typedef int SPMatindexdiff; //more clear would be to use traits typedef int SPMatindexdiff; //more clear would be to use traits
//element of a linked list //element of a linked list
template<class T> template<typename T>
struct matel struct matel
{ {
T elem; T elem;
@ -31,7 +30,7 @@ struct matel
}; };
template <class T> template <typename T>
class SparseMat { class SparseMat {
protected: protected:
SPMatindex nn; SPMatindex nn;
@ -86,8 +85,7 @@ public:
inline const SparseMat operator*(const T &rhs) const {return SparseMat(*this) *= rhs;} inline const SparseMat operator*(const T &rhs) const {return SparseMat(*this) *= rhs;}
inline const SparseMat operator+(const SparseMat &rhs) const {return SparseMat(*this) += rhs;} //must not be symmetric+general inline const SparseMat operator+(const SparseMat &rhs) const {return SparseMat(*this) += rhs;} //must not be symmetric+general
inline const SparseMat operator-(const SparseMat &rhs) const {return SparseMat(*this) -= rhs;} //must not be symmetric+general inline const SparseMat operator-(const SparseMat &rhs) const {return SparseMat(*this) -= rhs;} //must not be symmetric+general
const NRVec<T> multiplyvector(const NRVec<T> &rhs, const bool transp=0) const; //sparse matrix * dense vector optionally transposed inline const NRVec<T> operator*(const NRVec<T> &rhs) const; // Mat * Vec
inline const NRVec<T> operator*(const NRVec<T> &rhs) const {return multiplyvector(rhs);} //sparse matrix * dense vector
void diagonalof(NRVec<T> &, const bool divide=0) const; //get diagonal void diagonalof(NRVec<T> &, const bool divide=0) const; //get diagonal
const SparseMat operator*(const SparseMat &rhs) const; const SparseMat operator*(const SparseMat &rhs) const;
SparseMat & oplusequal(const SparseMat &rhs); //direct sum SparseMat & oplusequal(const SparseMat &rhs); //direct sum
@ -128,14 +126,23 @@ public:
void addsafe(const SPMatindex n, const SPMatindex m, const T elem); void addsafe(const SPMatindex n, const SPMatindex m, const T elem);
}; };
template <class T> //due to mutual includes this has to be after full class declaration
#include "vec.h"
#include "smat.h"
#include "mat.h"
template <typename T>
inline const NRVec<T> SparseMat<T>::operator*(const NRVec<T> &rhs) const
{NRVec<T> result(nn); result.gemv((T)0,*this,'n',(T)1,rhs); return result;};
template <typename T>
extern istream& operator>>(istream &s, SparseMat<T> &x); extern istream& operator>>(istream &s, SparseMat<T> &x);
template <class T> template <typename T>
extern ostream& operator<<(ostream &s, const SparseMat<T> &x); extern ostream& operator<<(ostream &s, const SparseMat<T> &x);
//destructor //destructor
template <class T> template <typename T>
SparseMat<T>::~SparseMat() SparseMat<T>::~SparseMat()
{ {
unsort(); unsort();
@ -148,7 +155,7 @@ SparseMat<T>::~SparseMat()
} }
//copy constructor (sort arrays are not going to be copied) //copy constructor (sort arrays are not going to be copied)
template <class T> template <typename T>
SparseMat<T>::SparseMat(const SparseMat<T> &rhs) SparseMat<T>::SparseMat(const SparseMat<T> &rhs)
{ {
#ifdef debug #ifdef debug
@ -164,7 +171,7 @@ if(! &rhs) laerror("SparseMat copy constructor with NULL argument");
nonzero=0; nonzero=0;
} }
template <class T> template <typename T>
const SparseMat<T> SparseMat<T>::transpose() const const SparseMat<T> SparseMat<T>::transpose() const
{ {
if(list&&!count) laerror("some inconsistency in SparseMat transpose"); if(list&&!count) laerror("some inconsistency in SparseMat transpose");
@ -195,7 +202,7 @@ return result;
template<class T> template<typename T>
inline const SparseMat<T> commutator ( const SparseMat<T> &x, const SparseMat<T> &y, const bool trx=0, const bool tryy=0) inline const SparseMat<T> commutator ( const SparseMat<T> &x, const SparseMat<T> &y, const bool trx=0, const bool tryy=0)
{ {
SparseMat<T> r; SparseMat<T> r;
@ -204,7 +211,7 @@ r.gemm((T)1,y,tryy?'t':'n',x,trx?'t':'n',(T)-1); //saves a temporary and simplif
return r; return r;
} }
template<class T> template<typename T>
inline const SparseMat<T> anticommutator ( const SparseMat<T> &x, const SparseMat<T> &y, const bool trx=0, const bool tryy=0) inline const SparseMat<T> anticommutator ( const SparseMat<T> &x, const SparseMat<T> &y, const bool trx=0, const bool tryy=0)
{ {
SparseMat<T> r; SparseMat<T> r;
@ -215,7 +222,7 @@ return r;
//add sparse to dense //add sparse to dense
template<class T> template<typename T>
NRMat<T> & NRMat<T>::operator+=(const SparseMat<T> &rhs) NRMat<T> & NRMat<T>::operator+=(const SparseMat<T> &rhs)
{ {
if((unsigned int)nn!=rhs.nrows()||(unsigned int)mm!=rhs.ncols()) laerror("incompatible matrices in +="); if((unsigned int)nn!=rhs.nrows()||(unsigned int)mm!=rhs.ncols()) laerror("incompatible matrices in +=");

4
strassen.cc
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@ -1,4 +1,6 @@
#include "la.h"
#include "mat.h"
/*Strassen algorithm*/ /*Strassen algorithm*/
// called routine is fortran-compatible // called routine is fortran-compatible
extern "C" void fmm(const char c_transa,const char c_transb,const int m,const int n,const int k,const double alpha, extern "C" void fmm(const char c_transa,const char c_transb,const int m,const int n,const int k,const double alpha,

96
vec.cc
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@ -15,6 +15,10 @@ extern ssize_t write(int, const void *, size_t);
#define INSTANTIZE(T) \ #define INSTANTIZE(T) \
template ostream & operator<<(ostream &s, const NRVec< T > &x); \ template ostream & operator<<(ostream &s, const NRVec< T > &x); \
template istream & operator>>(istream &s, NRVec< T > &x); \ template istream & operator>>(istream &s, NRVec< T > &x); \
template void NRVec<T>::put(int fd, bool dim) const; \
template void NRVec<T>::get(int fd, bool dim); \
INSTANTIZE(double) INSTANTIZE(double)
INSTANTIZE(complex<double>) INSTANTIZE(complex<double>)
@ -26,8 +30,10 @@ INSTANTIZE(char)
INSTANTIZE(unsigned char) INSTANTIZE(unsigned char)
template NRVec<double>; template NRVec<double>;
template NRVec<complex<double> >; template NRVec<complex<double> >;
template NRVec<int>;
template NRVec<char>; template NRVec<char>;
template NRVec<int>;
/* /*
@ -228,13 +234,55 @@ NRVec< complex<double> > & NRVec< complex<double> >::normalize()
return *this; return *this;
} }
//and for these types it does not make sense to normalize but we have them for linkage //stubs for linkage
NRVec<int> & NRVec<int>::normalize() {laerror("normalize() impossible for integer types"); return *this;} NRVec<int> & NRVec<int>::normalize() {laerror("normalize() impossible for integer types"); return *this;}
NRVec<char> & NRVec<char>::normalize() {laerror("normalize() impossible for integer types"); return *this;} NRVec<char> & NRVec<char>::normalize() {laerror("normalize() impossible for integer types"); return *this;}
void NRVec<int>::gemv(const int beta,
const NRSMat<int> &A, const char trans,
const int alpha, const NRVec &x)
{
laerror("not yet implemented");
}
void NRVec<char>::gemv(const char beta,
const NRSMat<char> &A, const char trans,
const char alpha, const NRVec &x)
{
laerror("not yet implemented");
}
void NRVec<int>::gemv(const int beta,
const NRMat<int> &A, const char trans,
const int alpha, const NRVec &x)
{
laerror("not yet implemented");
}
void NRVec<char>::gemv(const char beta,
const NRMat<char> &A, const char trans,
const char alpha, const NRVec &x)
{
laerror("not yet implemented");
}
void NRVec<int>::gemv(const int beta,
const SparseMat<int> &A, const char trans,
const int alpha, const NRVec &x)
{
laerror("not yet implemented");
}
void NRVec<char>::gemv(const char beta,
const SparseMat<char> &A, const char trans,
const char alpha, const NRVec &x)
{
laerror("not yet implemented");
}
// gemv call
// gemv calls
void NRVec<double>::gemv(const double beta, const NRMat<double> &A, void NRVec<double>::gemv(const double beta, const NRMat<double> &A,
const char trans, const double alpha, const NRVec &x) const char trans, const double alpha, const NRVec &x)
{ {
@ -243,8 +291,9 @@ void NRVec<double>::gemv(const double beta, const NRMat<double> &A,
laerror("incompatible sizes in gemv A*x"); laerror("incompatible sizes in gemv A*x");
#endif #endif
cblas_dgemv(CblasRowMajor, (trans=='n' ? CblasNoTrans:CblasTrans), cblas_dgemv(CblasRowMajor, (trans=='n' ? CblasNoTrans:CblasTrans),
A.nrows(), A.ncols(), alpha, A[0], A.ncols(), x.v, 1, beta, v, 1); A.nrows(), A.ncols(), alpha, A, A.ncols(), x.v, 1, beta, v, 1);
} }
void NRVec< complex<double> >::gemv(const complex<double> beta, void NRVec< complex<double> >::gemv(const complex<double> beta,
const NRMat< complex<double> > &A, const char trans, const NRMat< complex<double> > &A, const char trans,
const complex<double> alpha, const NRVec &x) const complex<double> alpha, const NRVec &x)
@ -254,35 +303,38 @@ void NRVec< complex<double> >::gemv(const complex<double> beta,
laerror("incompatible sizes in gemv A*x"); laerror("incompatible sizes in gemv A*x");
#endif #endif
cblas_zgemv(CblasRowMajor, (trans=='n' ? CblasNoTrans:CblasTrans), cblas_zgemv(CblasRowMajor, (trans=='n' ? CblasNoTrans:CblasTrans),
A.nrows(), A.ncols(), (void *)(&alpha), (void *)A[0], A.ncols(), A.nrows(), A.ncols(), &alpha, A, A.ncols(),
(void *)x.v, 1, (void *)(&beta), (void *)v, 1); x.v, 1, &beta, v, 1);
} }
// Vec * Mat
const NRVec<double> NRVec<double>::operator*(const NRMat<double> &mat) const void NRVec<double>::gemv(const double beta, const NRSMat<double> &A,
const char trans, const double alpha, const NRVec &x)
{ {
#ifdef DEBUG #ifdef DEBUG
if(mat.nrows() != nn) laerror("incompatible sizes in Vec*Mat"); if (A.ncols()!=x.size()) laerror("incompatible dimension in gemv A*x");
#endif #endif
int n = mat.ncols(); NRVec<double> result(nn);
NRVec<double> result(n); cblas_dspmv(CblasRowMajor, CblasLower, A.ncols(), alpha, A, x.v, 1, beta, v, 1);
cblas_dgemv(CblasRowMajor, CblasTrans, nn, n, 1.0, mat[0], n, v, 1,
0.0, result.v, 1);
return result;
} }
const NRVec< complex<double> >
NRVec< complex<double> >::operator*(const NRMat< complex<double> > &mat) const
void NRVec< complex<double> >::gemv(const complex<double> beta,
const NRSMat< complex<double> > &A, const char trans,
const complex<double> alpha, const NRVec &x)
{ {
#ifdef DEBUG #ifdef DEBUG
if(mat.nrows() != nn) laerror("incompatible sizes in Vec*Mat"); if (A.ncols()!=x.size()) laerror("incompatible dimension in gemv");
#endif #endif
int n = mat.ncols(); NRVec< complex<double> > result(nn);
NRVec< complex<double> > result(n); cblas_zhpmv(CblasRowMajor, CblasLower, A.ncols(), &alpha, A,
cblas_zgemv(CblasRowMajor, CblasTrans, nn, n, &CONE, mat[0], n, v, 1, x.v, 1, &beta, v, 1);
&CZERO, result.v, 1);
return result;
} }
// Direc product Mat = Vec | Vec // Direc product Mat = Vec | Vec
const NRMat<double> NRVec<double>::operator|(const NRVec<double> &b) const const NRMat<double> NRVec<double>::operator|(const NRVec<double> &b) const
{ {

61
vec.h
View File

@ -1,24 +1,8 @@
#ifndef _LA_VEC_H_ #ifndef _LA_VEC_H_
#define _LA_VEC_H_ #define _LA_VEC_H_
#include "laerror.h"
extern "C" {
#include "cblas.h"
}
#include <stdio.h>
#include <complex>
#include <string.h>
#include <iostream>
using namespace std;
#include "la_traits.h" #include "la_traits.h"
template <typename T> class NRVec;
template <typename T> class NRSMat;
template <typename T> class NRMat;
template <typename T> class SparseMat;
////////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////////
// Forward declarations // Forward declarations
template <typename T> void lawritemat(FILE *file,const T *a,int r,int c, template <typename T> void lawritemat(FILE *file,const T *a,int r,int c,
@ -43,9 +27,6 @@ template<class T> \
inline const NR##E<T> NR##E<T>::operator X(const NR##E<T> &a) const \ inline const NR##E<T> NR##E<T>::operator X(const NR##E<T> &a) const \
{ return NR##E(*this) X##= a; } { return NR##E(*this) X##= a; }
#include "smat.h"
#include "mat.h"
// NRVec class // NRVec class
template <typename T> template <typename T>
@ -84,9 +65,14 @@ public:
inline const NRVec operator+(const T &a) const; inline const NRVec operator+(const T &a) const;
inline const NRVec operator-(const T &a) const; inline const NRVec operator-(const T &a) const;
inline const NRVec operator*(const T &a) const; inline const NRVec operator*(const T &a) const;
inline const T operator*(const NRVec &rhs) const; //scalar product -> ddot inline const T operator*(const NRVec &rhs) const; //scalar product -> dot
inline const NRVec operator*(const NRSMat<T> & S) const; inline const T dot(const NRVec &rhs) const {return *this * rhs;}; //@@@for complex do conjugate
const NRVec operator*(const NRMat<T> &mat) const; void gemv(const T beta, const NRMat<T> &a, const char trans, const T alpha, const NRVec &x);
void gemv(const T beta, const NRSMat<T> &a, const char trans /*just for compatibility*/, const T alpha, const NRVec &x);
void gemv(const T beta, const SparseMat<T> &a, const char trans, const T alpha, const NRVec &x);
const NRVec operator*(const NRMat<T> &mat) const {NRVec<T> result(mat.ncols()); result.gemv((T)0,mat,'t',(T)1,*this); return result;};
const NRVec operator*(const NRSMat<T> &mat) const {NRVec<T> result(mat.ncols()); result.gemv((T)0,mat,'t',(T)1,*this); return result;};
const NRVec operator*(const SparseMat<T> &mat) const {NRVec<T> result(mat.ncols()); result.gemv((T)0,mat,'t',(T)1,*this); return result;};
const NRMat<T> operator|(const NRVec<T> &rhs) const; const NRMat<T> operator|(const NRVec<T> &rhs) const;
inline const T sum() const; //sum of its elements inline const T sum() const; //sum of its elements
inline const T dot(const T *a, const int stride=1) const; // ddot with a stride-vector inline const T dot(const T *a, const int stride=1) const; // ddot with a stride-vector
@ -98,8 +84,6 @@ public:
~NRVec(); ~NRVec();
void axpy(const T alpha, const NRVec &x); // this+= a*x void axpy(const T alpha, const NRVec &x); // this+= a*x
void axpy(const T alpha, const T *x, const int stride=1); // this+= a*x void axpy(const T alpha, const T *x, const int stride=1); // this+= a*x
void gemv(const T beta, const NRMat<T> &a, const char trans,
const T alpha, const NRVec &x);
void copyonwrite(); void copyonwrite();
void resize(const int n); void resize(const int n);
void get(int fd, bool dimensions=1); void get(int fd, bool dimensions=1);
@ -112,11 +96,14 @@ public:
void fscanf(FILE *f, const char *format); void fscanf(FILE *f, const char *format);
//sparse matrix concerning members //sparse matrix concerning members
explicit NRVec(const SparseMat<T> &rhs); // dense from sparse matrix with one of dimensions =1 explicit NRVec(const SparseMat<T> &rhs); // dense from sparse matrix with one of dimensions =1
const NRVec operator*(const SparseMat<T> &mat) const; //vector*matrix
inline void simplify() {}; //just for compatibility with sparse ones inline void simplify() {}; //just for compatibility with sparse ones
void gemv(const T beta, const SparseMat<T> &a, const char trans, const T alpha, const NRVec &x);
}; };
//due to mutual includes this has to be after full class declaration
#include "mat.h"
#include "smat.h"
#include "sparsemat.h"
template <typename T> ostream & operator<<(ostream &s, const NRVec<T> &x); template <typename T> ostream & operator<<(ostream &s, const NRVec<T> &x);
template <typename T> istream & operator>>(istream &s, NRVec<T> &x); template <typename T> istream & operator>>(istream &s, NRVec<T> &x);
@ -313,28 +300,36 @@ inline NRVec<T> & NRVec<T>::operator*=(const T &a)
inline const double NRVec<double>::operator*(const NRVec<double> &rhs) const inline const double NRVec<double>::operator*(const NRVec<double> &rhs) const
{ {
#ifdef DEBUG #ifdef DEBUG
if (nn != rhs.nn) laerror("ddot of incompatible vectors"); if (nn != rhs.nn) laerror("dot of incompatible vectors");
#endif #endif
return cblas_ddot(nn, v, 1, rhs.v, 1); return cblas_ddot(nn, v, 1, rhs.v, 1);
} }
inline const complex<double> inline const complex<double>
NRVec< complex<double> >::operator*(const NRVec< complex<double> > &rhs) const NRVec< complex<double> >::operator*(const NRVec< complex<double> > &rhs) const
{ {
#ifdef DEBUG #ifdef DEBUG
if (nn != rhs.nn) laerror("ddot of incompatible vectors"); if (nn != rhs.nn) laerror("dot of incompatible vectors");
#endif #endif
complex<double> dot; complex<double> dot;
cblas_zdotc_sub(nn, (void *)v, 1, (void *)rhs.v, 1, (void *)(&dot)); cblas_zdotc_sub(nn, (void *)v, 1, (void *)rhs.v, 1, (void *)(&dot));
return dot; return dot;
} }
// Vec * SMat = SMat * Vec template<typename T>
template <typename T> inline const T NRVec<T>::operator*(const NRVec<T> &rhs) const
inline const NRVec<T> NRVec<T>::operator*(const NRSMat<T> & S) const
{ {
return S * (*this); #ifdef DEBUG
if (nn != rhs.nn) laerror("dot of incompatible vectors");
#endif
T dot = 0;
for(int i=0; i<nn; ++i) dot+= v[i]*rhs.v[i];
return dot;
} }
// Sum of elements // Sum of elements
inline const double NRVec<double>::sum() const inline const double NRVec<double>::sum() const
{ {