bugfix in diis

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jiri committed 2026-10-30 21:34:39 +01:00
1 parent 42299558b0
commit 7d34ede867
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@@ -55,6 +55,8 @@ public:
void setup(const int n, const bool core=1); //can be called repeatedly, previous storage is released 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 void reset(); //forget the stored vectors, keep the storage
~DIIS(); ~DIIS();
DIIS(const DIIS &) = delete; //owns raw storage, not copyable
DIIS & operator=(const DIIS &) = delete;
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
}; };