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diis: fix memory leak and make reset()

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jiri committed 2026-10-26 13:45:20 +01:00
1 parent b47e61a061
commit 5fa73c1e2e
1 file changed
+14 -4
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diis.h
+14 -4
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@@ -52,7 +52,8 @@ class DIIS
public: public:
DIIS() {dim=0; st=NULL; stor=NULL; errst=NULL; errstor=NULL;}; //for array of diis DIIS() {dim=0; st=NULL; stor=NULL; errst=NULL; errstor=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); //can be called repeatedly, previous storage is released
void reset(); //forget the stored vectors, keep the storage
~DIIS(); ~DIIS();
typename LA_traits<U>::normtype extrapolate(T &vec, U &errvec, bool verbose=false, const Un diiseps=0, bool errvecout=false); //vec is input/output, errvec optionally too; returns square residual norm typename LA_traits<U>::normtype extrapolate(T &vec, U &errvec, bool verbose=false, const Un diiseps=0, bool errvecout=false); //vec is input/output, errvec optionally too; returns square residual norm
}; };
@@ -64,13 +65,16 @@ st=incore?NULL: new AuxStorage<Te>;
errst=incore?NULL: new AuxStorage<Ue>; errst=incore?NULL: new AuxStorage<Ue>;
stor= incore? new T[dim] : NULL; stor= incore? new T[dim] : NULL;
errstor= incore? new U[dim] : NULL; errstor= incore? new U[dim] : NULL;
bmat= (Ue)0; for(int i=1; i<=n; ++i) bmat(0,i) = (Ue)-1; reset();
aktdim=cyclicshift=0;
} }
template<typename T, typename U> template<typename T, typename U>
void DIIS<T,U>::setup(const int n, const bool core) void DIIS<T,U>::setup(const int n, const bool core)
{ {
if(st) delete st;
if(errst) delete errst;
if(stor) delete[] stor;
if(errstor) delete[] errstor;
dim=n; dim=n;
incore=core; incore=core;
bmat.resize(n+1); bmat.resize(n+1);
@@ -78,7 +82,13 @@ st=incore?NULL: new AuxStorage<Te>;
errst=incore?NULL: new AuxStorage<Ue>; errst=incore?NULL: new AuxStorage<Ue>;
stor= incore? new T[dim] : NULL; stor= incore? new T[dim] : NULL;
errstor= incore? new U[dim] : NULL; errstor= incore? new U[dim] : NULL;
bmat= (Ue)0; for(int i=1; i<=n; ++i) bmat(0,i) = (Ue)-1; reset();
}
template<typename T, typename U>
void DIIS<T,U>::reset()
{
bmat= (Ue)0; for(int i=1; i<=dim; ++i) bmat(0,i) = (Ue)-1;
aktdim=cyclicshift=0; aktdim=cyclicshift=0;
} }