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

*** empty log message ***

Browse Source
This commit is contained in:
jiri 2005-02-17 00:30:09 +00:00
parent d568cfc24b
commit ea56e7380d
1 changed files with 38 additions and 21 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

59
diis.h
View File

@ -25,15 +25,15 @@ class DIIS
public: public:
DIIS(const int n, const bool core=1); DIIS(const int n, const bool core=1);
~DIIS(); ~DIIS();
Te extrapolate(T &vec); //vec is input/output; returns square residual norm typename LA_traits<T>::normtype extrapolate(T &vec); //vec is input/output; returns square residual norm
}; };
template<typename T> template<typename T>
DIIS<T>::DIIS(const int n, const bool core) : dim(n), incore(core), bmat(n+1,n+1) DIIS<T>::DIIS(const int n, const bool core) : dim(n), incore(core), bmat(n,n)
{ {
st=incore?NULL: new AuxStorage<Te>; st=incore?NULL: new AuxStorage<Te>;
stor= incore? new T[dim] : NULL; stor= incore? new T[dim] : NULL;
bmat= (Te)0; for(int i=1; i<=n; ++i) bmat(0,i) = (Te)-1; bmat= (Te)0; for(int i=1; i<n; ++i) bmat(0,i) = (Te)-1;
aktdim=cyclicshift=0; aktdim=cyclicshift=0;
} }
@ -47,13 +47,13 @@ if(stor) delete[] stor;
template<typename T> template<typename T>
typename DIIS<T>::Te DIIS<T>::extrapolate(T &vec) typename LA_traits<T>::normtype DIIS<T>::extrapolate(T &vec)
{ {
//if dim exceeded, shift //if dim exceeded, shift
if(aktdim==dim) if(aktdim==dim)
{ {
cyclicshift=(cyclicshift+1)%dim; cyclicshift=(cyclicshift+1)%dim;
for(int i=1; i<dim; ++i) for(int i=1; i<dim-1; ++i)
for(int j=1; j<=i; ++j) for(int j=1; j<=i; ++j)
bmat(i,j)=bmat(i+1,j+1); bmat(i,j)=bmat(i+1,j+1);
} }
@ -62,48 +62,65 @@ else
//store vector //store vector
if(incore) stor[(aktdim-1+cyclicshift)%dim]=vec; if(incore) stor[(aktdim-1+cyclicshift)%dim]=vec;
else st.put(vec,(aktdim-1+cyclicshift)%dim); else st->put(vec,(aktdim-1+cyclicshift)%dim);
//calculate overlaps if(aktdim==1) return (typename LA_traits<T>::normtype)1000000000;
bmat(aktdim,aktdim)= vec.dot(vec);
if(incore) //calculate difference;
for(int i=1; i<aktdim; ++i) bmat(i,aktdim)=vec.dot(stor[(i-1+cyclicshift)%dim]); vec.copyonwrite();
if(incore) vec -= stor[(aktdim-2+cyclicshift)%dim];
else else
{ {
T tmp=vec; //copy dimensions T tmp=vec;
for(int i=1; i<aktdim; ++i) st->get(tmp,(aktdim-2+cyclicshift)%dim);
vec -= tmp;
}
//calculate overlaps of differences (if storage is cheap, they could rather be stored than recomputed)
typename LA_traits<T>::normtype norm=vec.norm();
bmat(aktdim-1,aktdim-1)= norm*norm;
if(incore)
for(int i=1; i<aktdim-1; ++i)
bmat(i,aktdim-1)=vec.dot(stor[(i+cyclicshift)%dim] - stor[(i-1+cyclicshift)%dim]);
else
{
T tmp=vec;
T tmp2=vec; //copy dimensions
st->get(tmp2,(0+cyclicshift)%dim);
for(int i=1; i<aktdim-1; ++i)
{ {
st.get(tmp,(i-1+cyclicshift)%dim); st->get(tmp,(i+cyclicshift)%dim);
bmat(i,aktdim)=vec.dot(tmp); tmp2 -= tmp;
bmat(i,aktdim-1)= -vec.dot(tmp2);
tmp2=tmp;
} }
} }
//prepare rhs-solution vector //prepare rhs-solution vector
NRVec<Te> rhs(dim+1); NRVec<Te> rhs(dim);
rhs= (Te)0; rhs[0]= (Te)-1; rhs= (Te)0; rhs[0]= (Te)-1;
//solve for coefficients //solve for coefficients
{ {
NRSMat<Te> amat=bmat; NRSMat<Te> amat=bmat;
linear_solve(amat,rhs,NULL,aktdim+1); linear_solve(amat,rhs,NULL,aktdim);
} }
//build the new linear combination //build the new linear combination
vec.copyonwrite(); vec = (Te)0;
vec *= rhs[aktdim];
if(incore) if(incore)
for(int i=1; i<aktdim; ++i) vec.axpy(rhs[i],stor[(i-1+cyclicshift)%dim]); for(int i=1; i<aktdim; ++i) vec.axpy(rhs[i],stor[(i+cyclicshift)%dim]);
else else
{ {
T tmp=vec; //copy dimensions T tmp=vec; //copy dimensions
for(int i=1; i<aktdim; ++i) for(int i=1; i<aktdim; ++i)
{ {
st.get(tmp,(i-1+cyclicshift)%dim); st->get(tmp,(i+cyclicshift)%dim);
vec.axpy(rhs[i],tmp); vec.axpy(rhs[i],tmp);
} }
} }
return rhs[0]; return norm;
} }