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jiri
parent
1b602fe7a2
commit
ac8afe89ad
56
auxstorage.h
56
auxstorage.h
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@ -21,10 +21,12 @@ class AuxStorage
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{
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char filename[32];
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int fd;
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bool deleteme;
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size_t recl;
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public:
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AuxStorage(void);
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~AuxStorage(void) {close(fd); unlink(filename);};
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AuxStorage(const char *name);
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~AuxStorage(void) {close(fd); if(deleteme) unlink(filename);};
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void get(NRVec<T> &x, const int pos) const;
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void put(const NRVec<T> &x, const int pos);
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void get(NRMat<T> &x, const int pos) const;
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@ -42,8 +44,22 @@ unlink(filename);
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fd=open(filename,O_CREAT|O_LARGEFILE|O_RDWR,0777);
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if(fd<0) {perror(""); laerror("open failed in AuxStorage");}
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recl=0;
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deleteme=1;
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}
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template<typename T>
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AuxStorage<T>::AuxStorage(const char *name)
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{
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strcpy(filename,name);
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unlink(filename);
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fd=open(filename,O_CREAT|O_LARGEFILE|O_RDWR,0777);
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if(fd<0) {perror(""); laerror("open failed in AuxStorage");}
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recl=0;
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deleteme=0;
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}
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//vectors
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template<typename T>
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void AuxStorage<T>::get(NRVec<T> &x, const int pos) const
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{
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@ -61,5 +77,43 @@ if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror
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if(0>write(fd,&x[0],recl)) {perror(""); laerror("write failed in AuxStorage");}
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}
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//matrices
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template<typename T>
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void AuxStorage<T>::get(NRMat<T> &x, const int pos) const
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{
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if(recl==0) laerror("get from an empty file in AuxStorage");
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if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
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if((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");}
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}
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template<typename T>
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void AuxStorage<T>::put(const NRMat<T> &x, const int pos)
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{
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if(recl) {if(recl!=x.nrows()*x.ncols()*sizeof(T)) laerror("attempt to write objects of different size to one AuxStorage");}
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else recl=x.nrows()*x.ncols()*sizeof(T);
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if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
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if(0>write(fd,&x(0,0),recl)) {perror(""); laerror("write failed in AuxStorage");}
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}
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//packed symmetric matrices
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template<typename T>
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void AuxStorage<T>::get(NRSMat<T> &x, const int pos) const
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{
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if(recl==0) laerror("get from an empty file in AuxStorage");
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if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
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if((ssize_t)recl!=read(fd,&x(0,0),recl)) {perror(""); laerror("read failed in AuxStorage");}
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}
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template<typename T>
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void AuxStorage<T>::put(const NRSMat<T> &x, const int pos)
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{
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if(recl) {if(recl!=x.nrows()*(x.nrows()+1)/2*sizeof(T)) laerror("attempt to write objects of different size to one AuxStorage");}
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else recl=x.nrows()*(x.nrows()+1)/2*sizeof(T);
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if((off64_t)-1 == lseek64(fd,pos*((off64_t)recl),SEEK_SET)) {perror(""); laerror("seek failed in AuxStorage");}
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if(0>write(fd,&x(0,0),recl)) {perror(""); laerror("write failed in AuxStorage");}
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}
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#endif
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@ -10,6 +10,6 @@
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//does not even have to be explicitly stored - direct CI
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export template <typename T, typename Matrix>
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extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, void *eivecs,
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extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, NRVec<T> *eivecs, const char *eivecsfile,
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int nroots=1, const bool verbose=0, const double eps=1e-6,
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const bool incore=1, int maxit=100, const int maxkrylov = 500);
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2
gmres.h
2
gmres.h
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@ -10,4 +10,4 @@
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//does not even have to be explicitly stored
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template<typename T, typename Matrix>
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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);
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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);
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1
mat.h
1
mat.h
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@ -496,6 +496,7 @@ void NRMat<T>::resize(const int n, const int m)
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// I/O
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template <typename T> extern ostream& operator<<(ostream &s, const NRMat<T> &x);
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template <typename T> extern istream& operator>>(istream &s, NRMat<T> &x);
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14
matexp.h
14
matexp.h
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@ -1,3 +1,5 @@
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#ifndef _MATEXP_H_
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#define _MATEXP_H_
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//general routine for polynomial of a matrix, tuned to minimize the number
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//of matrix-matrix multiplications on cost of additions and memory
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// the polynom and exp routines will work on any type, for which traits class
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@ -123,7 +125,7 @@ template<class T>
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const T ipow( const T &x, int i)
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{
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if(i<0) laerror("negative exponent in ipow");
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if(i==0) {T r=x; r=1.; return r;}//trick for matrix dimension
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if(i==0) {T r=x; r=(T)1; return r;}//trick for matrix dimension
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if(i==1) return x;
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T y,z;
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z=x;
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@ -223,14 +225,6 @@ return r;
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}
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template<class MAT>
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const typename NRMat_traits<MAT>::elementtype determinant(MAT a)//again passed by value
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{
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typename NRMat_traits<MAT>::elementtype det;
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if(a.nrows()!=a.ncols()) laerror("determinant of non-square matrix");
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linear_solve(a,NULL,&det);
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return det;
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}
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template<class M, class V>
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@ -257,3 +251,5 @@ for(int i=1; i<=(1<<power); ++i) //unfortunatelly, here we have to repeat it man
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return result;
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}
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#endif
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28
nonclass.cc
28
nonclass.cc
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@ -608,3 +608,31 @@ for(int i=n-1; i>=0; --i)//component loop
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}
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}
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//auxiliary routine to adjust eigenvectors to guarantee real logarithm
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//at the moment not rigorous yet
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void adjustphases(NRMat<double> &v)
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{
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int n=v.nrows();
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double det=determinant(v);
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int nchange=0;
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for(int i=0; i<n;++i) if(v[i][i]<0.)
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{
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cblas_dscal(n,-1.,v[i],1);
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nchange++;
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}
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if(det<0) nchange++;
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if(nchange&1)//still adjust to get determinant=1
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{
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int imin=-1; double min=1e200;
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for(int i=0; i<n;++i)
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if(abs(v[i][i])<min)
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{
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imin=i;
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min=abs(v[i][i]);
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}
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cblas_dscal(n,-1.,v[imin],1);
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}
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}
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15
nonclass.h
15
nonclass.h
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@ -4,6 +4,7 @@
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#include "vec.h"
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#include "smat.h"
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#include "mat.h"
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#include "la_traits.h"
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//MISC
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@ -104,4 +105,18 @@ const NRMat<T> inverse(NRMat<T> a, T *det=0)
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return result;
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}
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//general determinant
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template<class MAT>
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const typename NRMat_traits<MAT>::elementtype determinant(MAT a)//again passed by value
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{
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typename NRMat_traits<MAT>::elementtype det;
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if(a.nrows()!=a.ncols()) laerror("determinant of non-square matrix");
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linear_solve(a,NULL,&det);
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return det;
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}
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//auxiliary routine to adjust eigenvectors to guarantee real logarithm
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extern void adjustphases(NRMat<double> &v);
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#endif
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50
t.cc
50
t.cc
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@ -805,11 +805,11 @@ for(int i=0;i<n;++i) for(int j=0;j<=i;++j)
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if(i==j) a(i,i)+= .5*(i-n);
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}
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NRMat<double> aa=a;
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diagonalize(aa,rr);
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NRMat<double> aa;
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aa=a; diagonalize(aa,rr);
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NRVec<double> r(m);
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NRVec<double> *eivecs = new NRVec<double>[m];
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davidson(a,r,eivecs,m,1);
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davidson(a,r,eivecs,NULL,m,1,1e-6,1,200);
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cout <<"Davidson energies " <<r;
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cout <<"Exact energies " ;
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@ -824,12 +824,26 @@ for(int i=0; i<m; ++i)
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cout <<endl;
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}
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}
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//davidson of large very sparse matrix (10n/n^2)
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if(1)
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#undef sparsity
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#define sparsity (n/2)
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if(0)
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{
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int n,m;
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cin >>n>>m;
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SparseMat<double> aa(n,n);
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aa.setsymmetric();
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for(int i=0; i<sparsity;i++) aa.add(randind(n),randind(n),random()/(1.+RAND_MAX));
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for(int i=0; i<n; ++i) aa.add(i,i,500*random()/(1.+RAND_MAX));
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NRVec<double> r(m);
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davidson(aa,r,(NRVec<double> *)NULL,"eivecs",m,1,1e-5,0,300,300);
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cout <<r;
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}
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if(0)
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{
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int n,m;
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cin>>n >>m;
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@ -851,8 +865,8 @@ NRVec<double> bb=b;
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NRMat<double>aa=a;
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linear_solve(aa,bb);
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//cout <<bb;
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//gmres (a,b,x,1,1e-10,100,1,0,1,0);
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conjgrad(a,b,x,1,1e-10,200,1,0,1);
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gmres (a,b,x,1,1e-10,100,1,0,1,0);
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//conjgrad(a,b,x,1,1e-10,200,1,0,1);
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cout <<"\nsolution compare:\n";
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for(int i=0; i<m; ++i)
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@ -864,9 +878,25 @@ for(int i=0; i<m; ++i)
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cout <<endl;
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}
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}
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if(1)
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{
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int n,m;
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cin>>n >>m;
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SparseMat<double> aa(n,m);
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NRVec<double> b(n);
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NRVec<double> x(m);
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//tridiagonal
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for(int i=0; i<n; ++i) aa.add(i,i,random()/(1.+RAND_MAX));
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for(int i=0; i<n-1; i+=1) aa.add(i,i+1,.002*random()/(1.+RAND_MAX));
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for(int i=0; i<n-1; i+=1) aa.add(i+1,i,.002*random()/(1.+RAND_MAX));
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for(int i=0;i<n;++i) b[i] = i+1;
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gmres(aa,b,x,1,1e-20,20,1,1,1,1000,1);
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//conjgrad(aa,b,x,1,1e-10,1000,1,0,1);
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}
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}
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