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This commit is contained in:
jiri 2006-09-10 20:06:44 +00:00
parent 04b4ef9f72
commit b0a83b6d6e
10 changed files with 130 additions and 74 deletions
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4
fourindex.h
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@ -622,7 +622,7 @@ public:
};
template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense<twoelectronrealmullikan,T,I>(const fourindex<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2)
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense(const fourindex<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex<I,T>::iterator p;
@ -635,7 +635,7 @@ for(p=rhs.begin(); p!= rhs.end(); ++p) (*this)(p->index.indiv.i,p->index.indiv.j
}
template<class T, class I>
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense<twoelectronrealmullikan,T,I>(const fourindex_ext<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2)
fourindex_dense<twoelectronrealmullikan,T,I>::fourindex_dense(const fourindex_ext<I,T> &rhs) : NRSMat<T>((T)0,rhs.size()*(rhs.size()+1)/2)
{
if(rhs.getsymmetry() != twoelectronrealmullikan ) laerror("fourindex_dense symmetry mismatch");
typename fourindex_ext<I,T>::iterator p;

22
mat.cc
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@ -11,17 +11,6 @@ extern ssize_t write(int, const void *, size_t);
// TODO :
//
//////////////////////////////////////////////////////////////////////////////
//// forced instantization in the corresponding object file
template class NRMat<double>;
template class NRMat<complex<double> >;
template class NRMat<int>;
template class NRMat<short>;
template class NRMat<char>;
template class NRMat<unsigned char>;
template class NRMat<unsigned int>;
template class NRMat<unsigned long>;
/*
* Templates first, specializations for BLAS next
@ -1113,3 +1102,14 @@ istream& operator>>(istream &s, NRMat<T> &x)
//////////////////////////////////////////////////////////////////////////////
//// forced instantization in the corresponding object file
template class NRMat<double>;
template class NRMat<complex<double> >;
template class NRMat<int>;
template class NRMat<short>;
template class NRMat<char>;
template class NRMat<unsigned char>;
template class NRMat<unsigned int>;
template class NRMat<unsigned long>;

1
mat.h
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@ -560,6 +560,7 @@ public:
NRMat_from1(): NRMat<T>() {};
explicit NRMat_from1(const int n): NRMat<T>(n) {};
NRMat_from1(const NRMat<T> &rhs): NRMat<T>(rhs) {}; //be able to convert the parent class transparently to this
NRMat_from1(const int n, const int m): NRMat<T>(n,m) {};
NRMat_from1(const T &a, const int n, const int m): NRMat<T>(a,n,m) {};
NRMat_from1(const T *a, const int n, const int m): NRMat<T>(a,n,m) {};

14
matexp.h
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@ -109,7 +109,7 @@ return z;
//general BCH expansion (can be written more efficiently in a specialization for matrices)
template<class T>
const T BCHexpansion (const T &h, const T &t, const int n, const bool verbose=1)\
const T BCHexpansion (const T &h, const T &t, const int n, const bool verbose=0)\
{
T result=h;
double factor=1.;
@ -118,7 +118,7 @@ for(int i=1; i<=n; ++i)
{
factor/=i;
z= z*t-t*z;
if(verbose) cerr << "BCH contribution at order "<<i<<" : "<<z.norm()<<endl;
if(verbose) cerr << "BCH contribution at order "<<i<<" : "<<z.norm()*factor<<endl;
result+= z*factor;
}
return result;
@ -184,12 +184,12 @@ static double exptaylor[]={
4.1103176233121648441e-19,
0.};
double mnorm= LA_traits<T>::norm(x);
power=nextpow2(mnorm);
power=nextpow2(mnorm);
double scale=exp(-log(2.)*power);
//find how long taylor expansion will be necessary
const double precision=1e-16;
const double precision=1e-14; //decreasing brings nothing
double s,t;
s=mnorm*scale;
int n=0;
@ -202,6 +202,7 @@ while(t*exptaylor[n]>precision);//taylor 0 will terminate in any case
int i; //adjust the coefficients in order to avoid scaling the argument
NRVec<typename LA_traits<T>::elementtype> taylor2(n+1);
for(i=0,t=1.;i<=n;i++)
@ -214,8 +215,9 @@ return taylor2;
//it seems that we do not gain anything by polynom vs polynom0, check the m-optimization!
template<class T>
const T exp(const T &x, const bool simple=false)
const T exp(const T &x, const bool horner=true)
{
int power;
@ -223,7 +225,7 @@ int power;
NRVec<typename LA_traits<T>::elementtype> taylor2=exp_aux(x,power);
T r= simple?polynom0(x,taylor2):polynom(x,taylor2);
T r= horner?polynom0(x,taylor2):polynom(x,taylor2);
//for accuracy summing from the smallest terms up would be better, but this is more efficient for matrices
//power the result back

2
nonclass.cc
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@ -617,7 +617,9 @@ NRMat<double> matrixfunction(NRMat<double> a, complex<double>
int n = a.nrows();
NRMat< complex<double> > u(n, n), v(n, n);
NRVec< complex<double> > w(n);
/*
NRMat<complex<double> > a0=complexify(a);
*/
gdiagonalize(a, w, &u, &v);//a gets destroyed, eigenvectors are rows
NRVec< complex<double> > z = diagofproduct(u, v, 1, 1);
/*

2
nonclass.h
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@ -70,6 +70,7 @@ extern const NRVec<T> diagofproduct(const NRMat<T> &a, const NRMat<T> &b,\
bool trb=0, bool conjb=0); \
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 T trace2(const NRSMat<T> &a, const NRMat<T> &b, const bool diagscaled=0);\
extern void linear_solve(NRMat<T> &a, NRMat<T> *b, double *det=0,int n=0); \
extern void linear_solve(NRSMat<T> &a, NRMat<T> *b, double *det=0, int n=0); \
extern void linear_solve(NRMat<T> &a, NRVec<T> &b, double *det=0, int n=0); \
@ -108,6 +109,7 @@ inline NRMat<double> realsqrt(const NRMat<double> &a) { return realmatrixfuncti
inline NRMat<double> realsqrtinv(const NRMat<double> &a) { return realmatrixfunction(a,&sqrtinv); }
inline NRMat<double> log(const NRSMat<double> &a) { return matrixfunction(a,&log); }
extern NRMat<double> log(const NRMat<double> &a);
extern NRMat<double> exp0(const NRMat<double> &a);
extern const NRMat<double> realpart(const NRMat< complex<double> >&);

22
smat.cc
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@ -12,16 +12,6 @@ extern ssize_t write(int, const void *, size_t);
// specialize unary minus
//////////////////////////////////////////////////////////////////////////////
////// forced instantization in the corresponding object file
template class NRSMat<double>;
template class NRSMat< complex<double> >;
template class NRSMat<int>;
template class NRSMat<short>;
template class NRSMat<char>;
template class NRSMat<unsigned int>;
template class NRSMat<unsigned long>;
/*
@ -411,3 +401,15 @@ INSTANTIZE(char)
INSTANTIZE(unsigned int)
INSTANTIZE(unsigned long)
//////////////////////////////////////////////////////////////////////////////
////// forced instantization in the corresponding object file
template class NRSMat<double>;
template class NRSMat< complex<double> >;
template class NRSMat<int>;
template class NRSMat<short>;
template class NRSMat<char>;
template class NRSMat<unsigned int>;
template class NRSMat<unsigned long>;

12
sparsemat.cc
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@ -17,11 +17,6 @@ static inline void SWAP(T &a, T &b)
//////////////////////////////////////////////////////////////////////////////
//// forced instantization in the corresponding object file
template class SparseMat<double>;
template class SparseMat<complex<double> >;
export template <class T>
@ -1327,13 +1322,13 @@ template unsigned int SparseMat<T>::length() const; \
template void SparseMat<T>::deletelist(); \
template void SparseMat<T>::simplify(); \
template void SparseMat<T>::copylist(const matel<T> *l); \
template void SparseMat<T>::add(const SPMatindex n, const SPMatindex m, const T elem); \
template SparseMat<T> & SparseMat<T>::operator=(const SparseMat<T> &rhs); \
template SparseMat<T> & SparseMat<T>::operator+=(const SparseMat<T> &rhs); \
template SparseMat<T> & SparseMat<T>::operator-=(const SparseMat<T> &rhs); \
template SparseMat<T>::SparseMat(const NRMat<T> &rhs); \
template SparseMat<T>::SparseMat(const NRSMat<T> &rhs); \
template void SparseMat<T>::transposeme(); \
template const T* SparseMat<T>::diagonalof(NRVec<T> &r, const bool divide, bool cache) const; \
template SparseMat<T> & SparseMat<T>::operator*=(const T a); \
template void SparseMat<T>::setunsymmetric(); \
template SparseMat<T> & SparseMat<T>::operator=(const T a); \
@ -1362,3 +1357,8 @@ INSTANTIZE(double)
INSTANTIZE(complex<double>) //some functions are not OK for hermitean matrices, needs a revision!!!
//////////////////////////////////////////////////////////////////////////////
//// forced instantization in the corresponding object file
template class SparseMat<double>;
template class SparseMat<complex<double> >;

72
t.cc
View File

@ -52,7 +52,8 @@ NRVec<double> x(1.,10);
NRVec<double> y(2.,10);
NRVec<double> z(-2.,10);
cout.setf(ios::fixed);
cout.setf(ios::scientific);
//cc:cout.setf(ios::fixed);
cout.precision(12);
@ -646,7 +647,6 @@ cout <<"test orthogonality\n" << vl.transpose() * vr;
if(0)
{
/*
int n;
cin>>n;
NRMat<double> a(n,n);
@ -655,39 +655,49 @@ 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);
}
NRMat<double> b=exp(a);
cout <<a;
*/
NRMat<double> a,b;
cin >>b;
int n=b.nrows();
cout <<"difference from identity = "<<b.norm(1.)<<endl;
cout <<"a matrix \n"<<a;
cout<<"EXP\n";
NRMat<double> b=exp0(a);
cout <<"b=exp(a) matrix\n"<<b;
NRMat<double> x(0.,n,n),x0;
double r;
int i=0;
do
{
x0=x;
NRMat<double> y=exp(x*-.5);
x+= y*b*y;
x-= 1.;
x=(x-x.transpose())*.5;
cout <<"matrix x\n"<<x;
cout <<"iter "<<i <<" residue "<< (r=(exp(x)-b).norm())<<endl;
cout <<"iter "<<i <<" conv "<<(r=(x-x0).norm())<<endl;
++i;
} while(abs(r)>1e-10);
cout <<"result\n"<<x<<endl;
cout <<"exp(result)"<<exp(x)<<endl;
cout <<"LOG\n";
NRMat<double> c=log(b); //matrixfunction(a,&mycident,1);
cout <<c;
NRMat<double> d=exp(c);
cout <<"exp(log(x))\n"<<d;
cout<<(d-b).norm()<<endl;
cout <<"c=log(exp(a))\n"<<c <<"error: "<<(c-a).norm()<<endl;
cout <<"EXP-MY\n";
NRMat<double> e=exp(c);
cout <<"e=exp(c)\n"<<e;
cout<<"error2 = "<<(e-b).norm()<<endl;
}
if(1)
{
int n;
double f;
cin>>n >>f ;
NRMat<double> a(n,n);
for(int i=0;i<n;++i) for(int j=0;j<n;++j)
{
a(i,j)= f*random()/(1.+RAND_MAX);
}
//cout <<"a matrix \n"<<a;
//cout<<"EXP\n";
double t=clock()/((double) (CLOCKS_PER_SEC));
NRMat<double> b=exp0(a);
cout <<"exp0 took "<<clock()/((double) (CLOCKS_PER_SEC))-t<<endl;
//cout <<"b=exp0(a) matrix\n"<<b;
t=clock()/((double) (CLOCKS_PER_SEC));
NRMat<double> c=exp(a,true);
cout <<" horner exp took "<<clock()/((double) (CLOCKS_PER_SEC))-t<<endl;
//cout <<"exp(a)\n"<<c;
cout<<"error1 = "<<(c-b).norm()/b.norm()<<endl;
t=clock()/((double) (CLOCKS_PER_SEC));
c=exp(a,false);
cout <<" tricky exp took "<<clock()/((double) (CLOCKS_PER_SEC))-t<<endl;
cout<<"error2 = "<<(c-b).norm()/b.norm()<<endl;
}
if(0)
{
int n;
@ -1115,7 +1125,7 @@ cout <<b*b;
cout <<(b*b-a).norm();
}
if(1)
if(0)
{
NRSMat<double> a;
NRMat<double> b;

53
vec.cc
View File

@ -25,20 +25,13 @@ template void NRVec<T>::get(int fd, bool dim, bool transp); \
INSTANTIZE(double)
INSTANTIZE(complex<double>)
INSTANTIZE(int)
INSTANTIZE(unsigned int)
INSTANTIZE(short)
INSTANTIZE(unsigned short)
INSTANTIZE(char)
INSTANTIZE(unsigned char)
INSTANTIZE(unsigned int)
INSTANTIZE(unsigned long)
template class NRVec<double>;
template class NRVec<complex<double> >;
template class NRVec<char>;
template class NRVec<short>;
template class NRVec<int>;
template class NRVec<unsigned long>;
@ -288,6 +281,8 @@ template<>
NRVec<char> & NRVec<char>::normalize() {laerror("normalize() impossible for integer types"); return *this;}
template<>
NRVec<unsigned long> & NRVec<unsigned long>::normalize() {laerror("normalize() impossible for integer types"); return *this;}
template<>
NRVec<unsigned int> & NRVec<unsigned int>::normalize() {laerror("normalize() impossible for integer types"); return *this;}
template<>
@ -314,6 +309,15 @@ void NRVec<unsigned long>::gemv(const unsigned long beta,
laerror("not yet implemented");
}
template<>
void NRVec<unsigned int>::gemv(const unsigned int beta,
const NRSMat<unsigned int> &A, const char trans,
const unsigned int alpha, const NRVec &x)
{
laerror("not yet implemented");
}
template<>
void NRVec<unsigned char>::gemv(const unsigned char beta,
const NRSMat<unsigned char> &A, const char trans,
@ -355,6 +359,15 @@ void NRVec<unsigned long>::gemv(const unsigned long beta,
laerror("not yet implemented");
}
template<>
void NRVec<unsigned int>::gemv(const unsigned int beta,
const NRMat<unsigned int> &A, const char trans,
const unsigned int alpha, const NRVec &x)
{
laerror("not yet implemented");
}
template<>
void NRVec<unsigned char>::gemv(const unsigned char beta,
const NRMat<unsigned char> &A, const char trans,
@ -407,6 +420,16 @@ void NRVec<unsigned long>::gemv(const unsigned long beta,
laerror("not yet implemented");
}
template<>
void NRVec<unsigned int>::gemv(const unsigned int beta,
const SparseMat<unsigned int> &A, const char trans,
const unsigned int alpha, const NRVec &x, bool s)
{
laerror("not yet implemented");
}
template<>
void NRVec<unsigned char>::gemv(const unsigned char beta,
const SparseMat<unsigned char> &A, const char trans,
@ -501,3 +524,17 @@ if(to == -1) to=nn-1;
if(direction) return memqsort<1,NRVec<T>,int,int>(*this,perm,from,to);
else return memqsort<0,NRVec<T>,int,int>(*this,perm,from,to);
}
//////////////////////////////////////////////////////////////////////////////
//// forced instantization in the corespoding object file
template class NRVec<double>;
template class NRVec<complex<double> >;
template class NRVec<char>;
template class NRVec<short>;
template class NRVec<int>;
template class NRVec<unsigned int>;
template class NRVec<unsigned long>;