jiri
/
LA_library
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

*** empty log message ***

This commit is contained in:
jiri 2005-01-31 23:08:03 +00:00
parent 46d841aabf
commit 2af0920423
12 changed files with 150 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
davidson.h
View File

@ -1,9 +1,14 @@
#include "vec.h"
#include "smat.h"
#include "mat.h"
#include "sparsemat.h"
#include "nonclass.h"
//Davidson diagonalization of real symmetric matrix
//matrix can be any class which provides nrows(), diagonalof() and operator*(const NRVec<T>) methods
//matrix can be any class which has nrows(), ncols(), diagonalof() and NRVec::gemv() available
//does not even have to be explicitly stored - direct CI
//n<0 highest eigenvalues, n>0 lowest eigenvalues
template <class T, class matrix>
extern void davidson(const matrix &a, NRVec<T> *vecs /*input-output*/, T *vals, const int n=1, const double eps=1e-10);
export template <typename T, typename Matrix>
extern void davidson(const Matrix &bigmat, NRVec<T> *eivecs /*input-output*/, NRVec<T> &eivals, int nroots=1, const double accur=1e-6, int nits=50, const int ndvdmx = 500, const bool incore=1);

23
mat.cc
View File

@ -34,6 +34,25 @@ NRMat<T> & NRMat<T>::operator=(const T &a)
//get diagonal; for compatibility with large matrices do not return newly created object
template <typename T>
void NRMat<T>::diagonalof(NRVec<T> &r) const
{
#ifdef DEBUG
if (nn != mm) laerror("diagonalof() non-square matrix");
if (r.size() != nn) laerror("diagonalof() incompatible vector");
#endif
#ifdef MATPTR
for (int i=0; i< nn; i++) r[i] = v[i][i];
#else
{int i,j; for (i=j=0; j< nn; ++j, i+=nn+1) r[j] = v[i];}
#endif
}
// M += a
template <typename T>
NRMat<T> & NRMat<T>::operator+=(const T &a)
@ -750,7 +769,7 @@ INSTANTIZE(int)
INSTANTIZE(char)
export template <class T>
export template <typename T>
ostream& operator<<(ostream &s, const NRMat<T> &x)
{
int i,j,n,m;
@ -764,7 +783,7 @@ ostream& operator<<(ostream &s, const NRMat<T> &x)
return s;
}
export template <class T>
export template <typename T>
istream& operator>>(istream &s, NRMat<T> &x)
{
int i,j,n,m;

12
mat.h
View File

@ -58,6 +58,7 @@ public:
const NRVec<T> operator*(const NRVec<T> &rhs) const; // Mat * Vec
const NRVec<T> rsum() const; //sum of rows
const NRVec<T> csum() const; //sum of columns
void diagonalof(NRVec<T> &) const; //get diagonal
inline T* operator[](const int i); //subscripting: pointer to row i
inline const T* operator[](const int i) const;
inline T& operator()(const int i, const int j); // (i,j) subscripts
@ -348,21 +349,22 @@ NRMat<T>::~NRMat()
template <typename T>
NRMat<T> & NRMat<T>::operator=(const NRMat<T> &rhs)
{
if (this == &rhs) return *this;
if (count) {
if (--(*count) ==0 ) {
if (this !=&rhs)
{
if (count)
if (--(*count) ==0 ) {
#ifdef MATPTR
delete[] (v[0]);
#endif
delete[] v;
delete count;
}
}
v = rhs.v;
nn = rhs.nn;
mm = rhs.mm;
count = rhs.count;
if (count) (*count)++;
}
}
return *this;
}

30
nonclass.cc
View File

@ -186,12 +186,14 @@ extern "C" void FORNAME(dsyev)(const char *JOBZ, const char *UPLO, const int *N,
// a will contain eigenvectors (columns if corder==1), w eigenvalues
void diagonalize(NRMat<double> &a, NRVec<double> &w, const bool eivec,
const bool corder)
const bool corder, int n)
{
int n = a.nrows();
if (n != a.ncols()) laerror("diagonalize() call with non-square matrix");
int m = a.nrows();
if (m != a.ncols()) laerror("diagonalize() call with non-square matrix");
if (a.nrows() != w.size())
laerror("inconsistent dimension of eigenvalue vector in diagonalize()");
if(n==0) n=m;
if(n<0||n>m) laerror("actual dimension out of range in diagonalize");
a.copyonwrite();
w.copyonwrite();
@ -204,10 +206,10 @@ void diagonalize(NRMat<double> &a, NRVec<double> &w, const bool eivec,
double WORKX;
// First call is to determine size of workspace
FORNAME(dsyev)(&vectors, &U, &n, a, &n, w, (double *)&WORKX, &LWORK, &r );
FORNAME(dsyev)(&vectors, &U, &n, a, &m, w, (double *)&WORKX, &LWORK, &r );
LWORK = (int)WORKX;
double *WORK = new double[LWORK];
FORNAME(dsyev)(&vectors, &U, &n, a, &n, w, WORK, &LWORK, &r );
FORNAME(dsyev)(&vectors, &U, &n, a, &m, w, WORK, &LWORK, &r );
delete[] WORK;
if (vectors == 'V' && corder) a.transposeme();
@ -216,6 +218,7 @@ void diagonalize(NRMat<double> &a, NRVec<double> &w, const bool eivec,
}
extern "C" void FORNAME(dspev)(const char *JOBZ, const char *UPLO, const int *N,
double *AP, double *W, double *Z, const int *LDZ, double *WORK, int *INFO);
@ -526,18 +529,23 @@ double trace2(const NRSMat<double> &a, const NRSMat<double> &b,
//generalized diagonalization, eivecs will be in columns of a
void gendiagonalize(NRMat<double> &a, NRVec<double> &w, NRMat<double> b)
//counts with actual dimension smaller than allocated dimension
void gendiagonalize(NRMat<double> &a, NRVec<double> &w, NRMat<double> b, int n)
{
if(a.nrows()!=a.ncols() || a.nrows()!=w.size() || a.nrows()!=b.nrows() || b.nrows()!=b.ncols() ) laerror("incompatible Mats in gendiagonalize");
a.copyonwrite();
w.copyonwrite();
b.copyonwrite();
int n=w.size();
NRVec<double> dl(n);
int m=w.size();
NRVec<double> dl(m);
int i,j;
double x;
if(n==0) n=m;
if(n<0 || n>m) laerror("actual dimension in gendiagonalize out of range");
//transform the problem to usual diagonalization
/*
c
@ -620,7 +628,7 @@ for(j=0; j<n ; ++j)
{
for(i=j;i<n;++i)
{
x = a(i,j) - cblas_ddot(i-j,&a(j,j),n,&b(i,j),1)
x = a(i,j) - cblas_ddot(i-j,&a(j,j),m,&b(i,j),1)
- cblas_ddot(j,&a(j,0),1,&b(i,0),1);
a(i,j) = x/dl[i];
}
@ -630,7 +638,7 @@ for(j=0; j<n ; ++j)
for(i=1;i<n;++i) for(j=0; j<i; ++j) a(j,i)=a(i,j);
//diagonalize by a standard procedure
diagonalize(a,w,1,1);
diagonalize(a,w,1,1,n);
//transform the eigenvectors back
/*
@ -669,7 +677,7 @@ for(j=0; j<n; ++j)//eigenvector loop
{
for(int i=n-1; i>=0; --i)//component loop
{
if(i<n-1) a(i,j) -= cblas_ddot(n-1-i,&b(i+1,i),n,&a(i+1,j),n);
if(i<n-1) a(i,j) -= cblas_ddot(n-1-i,&b(i+1,i),m,&a(i+1,j),m);
a(i,j) /= dl[i];
}
}

8
nonclass.h
View File

@ -1,3 +1,6 @@
#ifndef _LA_NONCLASS_H_
#define _LA_NONCLASS_H_
#include "vec.h"
#include "smat.h"
#include "mat.h"
@ -48,7 +51,7 @@ extern T trace2(const NRMat<T> &a, const NRMat<T> &b, bool trb=0); \
extern T trace2(const NRSMat<T> &a, const NRSMat<T> &b, const bool diagscaled=0);\
extern void linear_solve(NRMat<T> &a, NRMat<T> *b, double *det=0); \
extern void linear_solve(NRSMat<T> &a, NRMat<T> *b, double *det=0); \
extern void diagonalize(NRMat<T> &a, NRVec<T> &w, const bool eivec=1, const bool corder=1); \
extern void diagonalize(NRMat<T> &a, NRVec<T> &w, const bool eivec=1, const bool corder=1, int n=0); \
extern void diagonalize(NRSMat<T> &a, NRVec<T> &w, NRMat<T> *v, const bool corder=1);\
extern void singular_decomposition(NRMat<T> &a, NRMat<T> *u, NRVec<T> &s,\
NRMat<T> *v, const bool corder=1);
@ -72,7 +75,7 @@ extern NRMat<double> matrixfunction(NRMat<double> a, complex<double> (*f)(const
//generalized diagonalization of symmetric matrix with symmetric positive definite metric matrix b
extern void gendiagonalize(NRMat<double> &a, NRVec<double> &w, NRMat<double> b);
extern void gendiagonalize(NRMat<double> &a, NRVec<double> &w, NRMat<double> b, const int n=0);
//functions on matrices
inline NRMat<double> sqrt(const NRSMat<double> &a) { return matrixfunction(a,&sqrt); }
@ -98,3 +101,4 @@ const NRMat<T> inverse(NRMat<T> a, T *det=0)
return result;
}
#endif

19
smat.cc
View File

@ -34,7 +34,7 @@ NRSMat<T>::NRSMat(const NRMat<T> &rhs)
// assing to diagonal
// assign to diagonal
template <typename T>
NRSMat<T> & NRSMat<T>::operator=(const T &a)
{
@ -43,6 +43,17 @@ NRSMat<T> & NRSMat<T>::operator=(const T &a)
return *this;
}
//get diagonal
template <typename T>
void NRSMat<T>::diagonalof(NRVec<T> &r) const
{
#ifdef DEBUG
if(r.size()!=nn) laerror("incompatible vector in diagonalof()");
#endif
for (int i=0; i<nn; i++) r[i] = v[i*(i+1)/2+i];
}
// unary minus
template <typename T>
const NRSMat<T> NRSMat<T>::operator-() const
@ -71,7 +82,7 @@ void NRSMat<T>::fprintf(FILE *file, const char *format, const int modulo) const
}
// read matrix from the file with specific format
template <class T>
template <typename T>
void NRSMat<T>::fscanf(FILE *f, const char *format)
{
int n, m;
@ -268,7 +279,7 @@ void NRSMat< complex<double> >::axpy(const complex<double> alpha,
}
export template <class T>
export template <typename T>
ostream& operator<<(ostream &s, const NRSMat<T> &x)
{
int i,j,n;
@ -282,7 +293,7 @@ ostream& operator<<(ostream &s, const NRSMat<T> &x)
}
export template <class T>
export template <typename T>
istream& operator>>(istream &s, NRSMat<T> &x)
{
int i,j,n,m;

1
smat.h
View File

@ -43,6 +43,7 @@ public:
const NRMat<T> operator*(const NRMat<T> &rhs) const; // SMat*Mat
const T dot(const NRSMat &rhs) const; // Smat.Smat
const NRVec<T> operator*(const NRVec<T> &rhs) const;
void diagonalof(NRVec<T> &) const; //get diagonal
inline const T& operator[](const int ij) const;
inline T& operator[](const int ij);
inline const T& operator()(const int i, const int j) const;

18
sparsemat.cc
View File

@ -484,6 +484,24 @@ for(i=0;i<nn;++i)
}
}
//get diagonal, do not construct a new object, but store in existing one, important for huge CI matrices
template <class T>
void SparseMat<T>::diagonalof(NRVec<T> &r) const
{
#ifdef DEBUG
if(nn!=mm) laerror("diagonalof() non-square sparse matrix");
#endif
matel<T> *l=list;
r=(T)0;
while(l)
{
if(l->row == l->col) r[l->row]+= l->elem;
l= l->next;
}
}
//constructor dense matrix from sparse
export template <class T>
NRMat<T>::NRMat(const SparseMat<T> &rhs)

6
sparsemat.h
View File

@ -1,3 +1,6 @@
#ifndef _SPARSEMAT_H_
#define _SPARSEMAT_H_
//for vectors and dense matrices we shall need
#include "la.h"
@ -85,6 +88,7 @@ public:
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 {return multiplyvector(rhs);} //sparse matrix * dense vector
void diagonalof(NRVec<T> &) const; //get diagonal
const SparseMat operator*(const SparseMat &rhs) const;
void gemm(const T beta, const SparseMat &a, const char transa, const SparseMat &b, const char transb, const T alpha);//this := alpha*op( A )*op( B ) + beta*this, if this is symemtric, only half will be added onto it
const T dot(const SparseMat &rhs) const; //supervector dot product
@ -219,4 +223,4 @@ while(l)
return *this;
}
#endif

43
t.cc
View File

@ -6,6 +6,7 @@
#include "sparsemat.h"
#include "matexp.h"
#include "fourindex.h"
#include "davidson.h"
extern void test(const NRVec<double> &x);
@ -489,7 +490,7 @@ for(int n=8; n<=1024*1024;n+=n)
}
}
if(1)
if(0)
{
int n;
cin>>n;
@ -536,7 +537,7 @@ if(0)
{
const int n=3;
NRMat<double> a(n,n);
for(int i=0;i<n;++i) for(int j=0;j<i;++j)
for(int i=0;i<n;++i) for(int j=0;j<=i;++j)
{
a(i,j)= random()/(1.+RAND_MAX);
a(j,i)= -a(i,j);
@ -772,7 +773,45 @@ cout <<"test "<<a.dot(a)<<endl;
}
if(0)
{
NRMat<double> amat,bmat;
cin >>amat;
cin >>bmat;
NRVec<double> v(amat.nrows());
gendiagonalize(amat,v,bmat,2);
cout <<amat;
cout <<v;
}
if(1)
{
int n,m;
cin>>n >>m;
NRMat<double> a(n,n);
NRVec<double> rr(n);
for(int i=0;i<n;++i) for(int j=0;j<=i;++j)
{
a(i,j)= random()/(1.+RAND_MAX);
a(j,i)= a(i,j);
if(i==j) a(i,i)+= .5*(i-n);
}
NRMat<double> aa=a;
cout <<aa;
diagonalize(aa,rr);
cout <<aa;
cout <<rr;
NRVec<double> r(m);
NRVec<double> *eivecs = new NRVec<double>[m];
davidson(a,eivecs,r,m);
cout <<r;
}
}

8
test.cc Normal file
View File

@ -0,0 +1,8 @@
#include "vec.h"
int main(void)
{
NRVec<double> *p = new NRVec<double>[1000];
NRVec<double> q(10); q=1.;
p[500]|=q;
}

2
vec.h
View File

@ -521,7 +521,7 @@ void NRVec<T>::resize(const int n)
}
// assignmet with a physical copy
// assignmet with a physical (deep) copy
template <typename T>
NRVec<T> & NRVec<T>::operator|=(const NRVec<T> &rhs)
{