jiri/LA_library
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jiri 2005-02-06 14:01:27 +00:00
parent 1b602fe7a2
commit ac8afe89ad
8 changed files with 146 additions and 22 deletions
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56
auxstorage.h
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@ -21,10 +21,12 @@ class AuxStorage
{
char filename[32];
int fd;
bool deleteme;
size_t recl;
public:
AuxStorage(void);
~AuxStorage(void) {close(fd); unlink(filename);};
AuxStorage(const char *name);
~AuxStorage(void) {close(fd); if(deleteme) unlink(filename);};
void get(NRVec<T> &x, const int pos) const;
void put(const NRVec<T> &x, const int pos);
void get(NRMat<T> &x, const int pos) const;
@ -42,8 +44,22 @@ unlink(filename);
fd=open(filename,O_CREAT|O_LARGEFILE|O_RDWR,0777);
if(fd<0) {perror(""); laerror("open failed in AuxStorage");}
recl=0;
deleteme=1;
}
template<typename T>
AuxStorage<T>::AuxStorage(const char *name)
{
strcpy(filename,name);
unlink(filename);
fd=open(filename,O_CREAT|O_LARGEFILE|O_RDWR,0777);
if(fd<0) {perror(""); laerror("open failed in AuxStorage");}
recl=0;
deleteme=0;
}
//vectors
template<typename T>
void AuxStorage<T>::get(NRVec<T> &x, const int pos) const
{
@ -61,5 +77,43 @@ if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror
if(0>write(fd,&x[0],recl)) {perror(""); laerror("write failed in AuxStorage");}
}
//matrices
template<typename T>
void AuxStorage<T>::get(NRMat<T> &x, const int pos) const
{
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((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");}
}
template<typename T>
void AuxStorage<T>::put(const NRMat<T> &x, const int pos)
{
if(recl) {if(recl!=x.nrows()*x.ncols()*sizeof(T)) laerror("attempt to write objects of different size to one AuxStorage");}
else recl=x.nrows()*x.ncols()*sizeof(T);
if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
if(0>write(fd,&x(0,0),recl)) {perror(""); laerror("write failed in AuxStorage");}
}
//packed symmetric matrices
template<typename T>
void AuxStorage<T>::get(NRSMat<T> &x, const int pos) const
{
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((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");}
}
template<typename T>
void AuxStorage<T>::put(const NRSMat<T> &x, const int pos)
{
if(recl) {if(recl!=x.nrows()*(x.nrows()+1)/2*sizeof(T)) laerror("attempt to write objects of different size to one AuxStorage");}
else recl=x.nrows()*(x.nrows()+1)/2*sizeof(T);
if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
if(0>write(fd,&x(0,0),recl)) {perror(""); laerror("write failed in AuxStorage");}
}
#endif

2
davidson.h
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@ -10,6 +10,6 @@
//does not even have to be explicitly stored - direct CI
export template <typename T, typename Matrix>
extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, void *eivecs,
extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, NRVec<T> *eivecs, const char *eivecsfile,
int nroots=1, const bool verbose=0, const double eps=1e-6,
const bool incore=1, int maxit=100, const int maxkrylov = 500);

2
gmres.h
View File

@ -10,4 +10,4 @@
//does not even have to be explicitly stored
template<typename T, typename Matrix>
extern void gmres(const Matrix &bigmat, const NRVec<T> &b, NRVec<T> &x, const bool doguess=1, const double eps=1e-7, const int MAXIT=50, const bool verbose=1, bool square=1,const bool precondition=1, int neustart=0);
extern void gmres(const Matrix &bigmat, const NRVec<T> &b, NRVec<T> &x, const bool doguess=1, const double eps=1e-7, const int MAXIT=50, const bool verbose=1, bool square=1,const bool precondition=1, int neustart=0, const int incore=1);

1
mat.h
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@ -496,6 +496,7 @@ void NRMat<T>::resize(const int n, const int m)
// I/O
template <typename T> extern ostream& operator<<(ostream &s, const NRMat<T> &x);
template <typename T> extern istream& operator>>(istream &s, NRMat<T> &x);

14
matexp.h
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@ -1,3 +1,5 @@
#ifndef _MATEXP_H_
#define _MATEXP_H_
//general routine for polynomial of a matrix, tuned to minimize the number
//of matrix-matrix multiplications on cost of additions and memory
// the polynom and exp routines will work on any type, for which traits class
@ -123,7 +125,7 @@ template<class T>
const T ipow( const T &x, int i)
{
if(i<0) laerror("negative exponent in ipow");
if(i==0) {T r=x; r=1.; return r;}//trick for matrix dimension
if(i==0) {T r=x; r=(T)1; return r;}//trick for matrix dimension
if(i==1) return x;
T y,z;
z=x;
@ -223,14 +225,6 @@ return r;
}
template<class MAT>
const typename NRMat_traits<MAT>::elementtype determinant(MAT a)//again passed by value
{
typename NRMat_traits<MAT>::elementtype det;
if(a.nrows()!=a.ncols()) laerror("determinant of non-square matrix");
linear_solve(a,NULL,&det);
return det;
}
template<class M, class V>
@ -257,3 +251,5 @@ for(int i=1; i<=(1<<power); ++i) //unfortunatelly, here we have to repeat it man
return result;
}
#endif

28
nonclass.cc
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@ -608,3 +608,31 @@ for(int i=n-1; i>=0; --i)//component loop
}
}
//auxiliary routine to adjust eigenvectors to guarantee real logarithm
//at the moment not rigorous yet
void adjustphases(NRMat<double> &v)
{
int n=v.nrows();
double det=determinant(v);
int nchange=0;
for(int i=0; i<n;++i) if(v[i][i]<0.)
{
cblas_dscal(n,-1.,v[i],1);
nchange++;
}
if(det<0) nchange++;
if(nchange&1)//still adjust to get determinant=1
{
int imin=-1; double min=1e200;
for(int i=0; i<n;++i)
if(abs(v[i][i])<min)
{
imin=i;
min=abs(v[i][i]);
}
cblas_dscal(n,-1.,v[imin],1);
}
}

15
nonclass.h
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@ -4,6 +4,7 @@
#include "vec.h"
#include "smat.h"
#include "mat.h"
#include "la_traits.h"
//MISC
@ -104,4 +105,18 @@ const NRMat<T> inverse(NRMat<T> a, T *det=0)
return result;
}
//general determinant
template<class MAT>
const typename NRMat_traits<MAT>::elementtype determinant(MAT a)//again passed by value
{
typename NRMat_traits<MAT>::elementtype det;
if(a.nrows()!=a.ncols()) laerror("determinant of non-square matrix");
linear_solve(a,NULL,&det);
return det;
}
//auxiliary routine to adjust eigenvectors to guarantee real logarithm
extern void adjustphases(NRMat<double> &v);
#endif

50
t.cc
View File

@ -805,11 +805,11 @@ for(int i=0;i<n;++i) for(int j=0;j<=i;++j)
if(i==j) a(i,i)+= .5*(i-n);
}
NRMat<double> aa=a;
diagonalize(aa,rr);
NRMat<double> aa;
aa=a; diagonalize(aa,rr);
NRVec<double> r(m);
NRVec<double> *eivecs = new NRVec<double>[m];
davidson(a,r,eivecs,m,1);
davidson(a,r,eivecs,NULL,m,1,1e-6,1,200);
cout <<"Davidson energies " <<r;
cout <<"Exact energies " ;
@ -824,12 +824,26 @@ for(int i=0; i<m; ++i)
cout <<endl;
}
}
//davidson of large very sparse matrix (10n/n^2)
if(1)
#undef sparsity
#define sparsity (n/2)
if(0)
{
int n,m;
cin >>n>>m;
SparseMat<double> aa(n,n);
aa.setsymmetric();
for(int i=0; i<sparsity;i++) aa.add(randind(n),randind(n),random()/(1.+RAND_MAX));
for(int i=0; i<n; ++i) aa.add(i,i,500*random()/(1.+RAND_MAX));
NRVec<double> r(m);
davidson(aa,r,(NRVec<double> *)NULL,"eivecs",m,1,1e-5,0,300,300);
cout <<r;
}
if(0)
{
int n,m;
cin>>n >>m;
@ -851,8 +865,8 @@ NRVec<double> bb=b;
NRMat<double>aa=a;
linear_solve(aa,bb);
//cout <<bb;
//gmres (a,b,x,1,1e-10,100,1,0,1,0);
conjgrad(a,b,x,1,1e-10,200,1,0,1);
gmres (a,b,x,1,1e-10,100,1,0,1,0);
//conjgrad(a,b,x,1,1e-10,200,1,0,1);
cout <<"\nsolution compare:\n";
for(int i=0; i<m; ++i)
@ -864,9 +878,25 @@ for(int i=0; i<m; ++i)
cout <<endl;
}
}
if(1)
{
int n,m;
cin>>n >>m;
SparseMat<double> aa(n,m);
NRVec<double> b(n);
NRVec<double> x(m);
//tridiagonal
for(int i=0; i<n; ++i) aa.add(i,i,random()/(1.+RAND_MAX));
for(int i=0; i<n-1; i+=1) aa.add(i,i+1,.002*random()/(1.+RAND_MAX));
for(int i=0; i<n-1; i+=1) aa.add(i+1,i,.002*random()/(1.+RAND_MAX));
for(int i=0;i<n;++i) b[i] = i+1;
gmres(aa,b,x,1,1e-20,20,1,1,1,1000,1);
//conjgrad(aa,b,x,1,1e-10,1000,1,0,1);
}
}