jiri/LA_library
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jiri
2006-09-18 21:46:45 +00:00
parent 7618bbd325
commit aaa74b8d40
3 changed files with 52 additions and 23 deletions
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25
diis.h
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@@ -9,7 +9,9 @@
#include "la_traits.h"
#include "auxstorage.h"
// T is some solution vector in form of NRVec, NRMat, or NRSMat over double or complex<double> fields
// Typically, T is some solution vector in form of NRVec, NRMat, or NRSMat over double or complex<double> fields
// actually it can be anything what has operator=(), dot() , axpy(), norm() and copyonwrite(), and LA_traits<T>::normtype and elementtype
// and get() and put() if external storage is requested
template<typename T>
class DIIS
@@ -23,7 +25,9 @@ class DIIS
AuxStorage<Te> *st;
T *stor;
public:
DIIS() {dim=0;}; //for array of diis
DIIS(const int n, const bool core=1);
void setup(const int n, const bool core=1);
~DIIS();
typename LA_traits<T>::normtype extrapolate(T &vec); //vec is input/output; returns square residual norm
};
@@ -35,9 +39,21 @@ st=incore?NULL: new AuxStorage<Te>;
stor= incore? new T[dim] : NULL;
bmat= (Te)0; for(int i=1; i<n; ++i) bmat(0,i) = (Te)-1;
aktdim=cyclicshift=0;
}
template<typename T>
void DIIS<T>::setup(const int n, const bool core)
{
dim=n;
incore=core;
bmat.resize(n);
st=incore?NULL: new AuxStorage<Te>;
stor= incore? new T[dim] : NULL;
bmat= (Te)0; for(int i=1; i<n; ++i) bmat(0,i) = (Te)-1;
aktdim=cyclicshift=0;
}
template<typename T>
DIIS<T>::~DIIS()
{
@@ -49,6 +65,7 @@ if(stor) delete[] stor;
template<typename T>
typename LA_traits<T>::normtype DIIS<T>::extrapolate(T &vec)
{
if(!dim) laerror("attempt to extrapolate from uninitialized DIIS");
//if dim exceeded, shift
if(aktdim==dim)
{
@@ -68,12 +85,12 @@ if(aktdim==1) return (typename LA_traits<T>::normtype)1000000000;
//calculate difference;
vec.copyonwrite();
if(incore) vec -= stor[(aktdim-2+cyclicshift)%dim];
if(incore) vec.axpy((Te)-1,stor[(aktdim-2+cyclicshift)%dim]);
else
{
T tmp=vec;
st->get(tmp,(aktdim-2+cyclicshift)%dim);
vec -= tmp;
vec.axpy((Te)-1,tmp);
}
//calculate overlaps of differences (if storage is cheap, they could rather be stored than recomputed)