jiri/LA_library
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jiri 2007-06-03 22:49:29 +00:00
parent 57971235dd
commit a80f82b6ee
1 changed files with 26 additions and 23 deletions
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49
diis.h
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@ -16,7 +16,7 @@
// actually it can be anything what has operator=(const T&), clear(), dot() , axpy(), norm() and copyonwrite(), and LA_traits<T>::normtype and elementtype // actually it can be anything what has operator=(const T&), clear(), dot() , axpy(), norm() and copyonwrite(), and LA_traits<T>::normtype and elementtype
// and get() and put() if external storage is requested // and get() and put() if external storage is requested
template<typename T> template<typename T, typename U>
class DIIS class DIIS
{ {
int dim; int dim;
@ -24,45 +24,48 @@ class DIIS
bool incore; bool incore;
int cyclicshift; //circular buffer of last dim vectors int cyclicshift; //circular buffer of last dim vectors
typedef typename LA_traits<T>::elementtype Te; typedef typename LA_traits<T>::elementtype Te;
NRSMat<Te> bmat; typedef typename LA_traits<U>::elementtype Ue;
AuxStorage<Te> *st, *errst; NRSMat<Ue> bmat;
T *stor, *errstor; AuxStorage<Te> *st;
AuxStorage<Ue> *errst;
T *stor;
U *errstor;
public: public:
DIIS() {dim=0; st=NULL; stor=NULL;}; //for array of diis DIIS() {dim=0; st=NULL; stor=NULL;}; //for array of diis
DIIS(const int n, const bool core=1); DIIS(const int n, const bool core=1);
void setup(const int n, const bool core=1); void setup(const int n, const bool core=1);
~DIIS(); ~DIIS();
typename LA_traits<T>::normtype extrapolate(T &vec, const T &errvec); //vec is input/output; returns square residual norm typename LA_traits<U>::normtype extrapolate(T &vec, const U &errvec); //vec is input/output; returns square residual norm
}; };
template<typename T> template<typename T, typename U>
DIIS<T>::DIIS(const int n, const bool core) : dim(n), incore(core), bmat(n,n) DIIS<T,U>::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>;
errst=incore?NULL: new AuxStorage<Te>; errst=incore?NULL: new AuxStorage<Ue>;
stor= incore? new T[dim] : NULL; stor= incore? new T[dim] : NULL;
errstor= incore? new T[dim] : NULL; errstor= incore? new U[dim] : NULL;
bmat= (Te)0; for(int i=1; i<n; ++i) bmat(0,i) = (Te)-1; bmat= (Ue)0; for(int i=1; i<n; ++i) bmat(0,i) = (Ue)-1;
aktdim=cyclicshift=0; aktdim=cyclicshift=0;
} }
template<typename T> template<typename T, typename U>
void DIIS<T>::setup(const int n, const bool core) void DIIS<T,U>::setup(const int n, const bool core)
{ {
dim=n; dim=n;
incore=core; incore=core;
bmat.resize(n); bmat.resize(n);
st=incore?NULL: new AuxStorage<Te>; st=incore?NULL: new AuxStorage<Te>;
errst=incore?NULL: new AuxStorage<Te>; errst=incore?NULL: new AuxStorage<Ue>;
stor= incore? new T[dim] : NULL; stor= incore? new T[dim] : NULL;
errstor= incore? new T[dim] : NULL; errstor= incore? new U[dim] : NULL;
bmat= (Te)0; for(int i=1; i<n; ++i) bmat(0,i) = (Te)-1; bmat= (Ue)0; for(int i=1; i<n; ++i) bmat(0,i) = (Ue)-1;
aktdim=cyclicshift=0; aktdim=cyclicshift=0;
} }
template<typename T> template<typename T, typename U>
DIIS<T>::~DIIS() DIIS<T,U>::~DIIS()
{ {
if(st) delete st; if(st) delete st;
if(errst) delete errst; if(errst) delete errst;
@ -72,8 +75,8 @@ if(errstor) delete[] errstor;
template<typename T> template<typename T, typename U>
typename LA_traits<T>::normtype DIIS<T>::extrapolate(T &vec, const T &errvec) typename LA_traits<U>::normtype DIIS<T,U>::extrapolate(T &vec, const U &errvec)
{ {
if(!dim) laerror("attempt to extrapolate from uninitialized DIIS"); if(!dim) laerror("attempt to extrapolate from uninitialized DIIS");
//if dim exceeded, shift //if dim exceeded, shift
@ -110,18 +113,18 @@ if(incore)
bmat(i,aktdim-1)=errvec.dot(errstor[(i+cyclicshift)%dim]); bmat(i,aktdim-1)=errvec.dot(errstor[(i+cyclicshift)%dim]);
else else
{ {
T tmp = vec; tmp.copyonwrite(); //copy dimensions U tmp = errvec; tmp.copyonwrite(); //copy dimensions
for(int i=1; i<aktdim-1; ++i) for(int i=1; i<aktdim-1; ++i)
{ {
st->get(tmp,(i+cyclicshift)%dim); errst->get(tmp,(i+cyclicshift)%dim);
bmat(i,aktdim-1)= errvec.dot(tmp); bmat(i,aktdim-1)= errvec.dot(tmp);
} }
} }
//prepare rhs-solution vector //prepare rhs-solution vector
NRVec<Te> rhs(dim); NRVec<Ue> rhs(dim);
rhs= (Te)0; rhs[0]= (Te)-1; rhs= (Ue)0; rhs[0]= (Ue)-1;
//solve for coefficients //solve for coefficients
//@@@@@@ implement checking for bad condition number and eliminating old vectors //@@@@@@ implement checking for bad condition number and eliminating old vectors