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fix: psi error for large system #6501

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Merged
merged 2 commits into from
Sep 15, 2025
Merged

fix: psi error for large system #6501

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88a20db
fix: psi error
Jun 12, 2025
e847ce0
fix: type of psi_bias
Sep 15, 2025
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2 changes: 1 addition & 1 deletion source/source_psi/psi.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -301,7 +301,7 @@ const int* Psi<T, Device>::get_ngk_pointer() const
}

template <typename T, typename Device>
const int& Psi<T, Device>::get_psi_bias() const
const size_t& Psi<T, Device>::get_psi_bias() const
{
return this->psi_bias;
}
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4 changes: 2 additions & 2 deletions source/source_psi/psi.h
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Expand Up @@ -130,7 +130,7 @@ class Psi
const Device* get_device() const;

// return psi_bias
const int& get_psi_bias() const;
const size_t& get_psi_bias() const;

const int& get_current_ngk() const;

Expand All @@ -156,7 +156,7 @@ class Psi
// current pointer for getting the psi
mutable T* psi_current = nullptr;
// psi_current = psi + psi_bias;
mutable int psi_bias = 0;
mutable size_t psi_bias = 0;

const int* ngk = nullptr;

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