bugfix in diis
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@@ -55,6 +55,8 @@ public:
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void setup(const int n, const bool core=1); //can be called repeatedly, previous storage is released
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void setup(const int n, const bool core=1); //can be called repeatedly, previous storage is released
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void reset(); //forget the stored vectors, keep the storage
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void reset(); //forget the stored vectors, keep the storage
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~DIIS();
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~DIIS();
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DIIS(const DIIS &) = delete; //owns raw storage, not copyable
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DIIS & operator=(const DIIS &) = delete;
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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
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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
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};
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};
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