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[doc] correct specific heat formula (added a missing index 2)
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yomichi committed Oct 5, 2023
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2 changes: 1 addition & 1 deletion doc/en/dla/users-manual/output.rst
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Expand Up @@ -152,7 +152,7 @@ Main results are written in a file with the name specified by ``outfile`` keywor
``spe``
The specific heat

:math:`\displaystyle C_V \equiv \frac{\partial \epsilon}{\partial T} = \frac{1}{N_s T^2} \left[\left\langle\left(E_0 - TN_v\right)^2\right\rangle - \left\langle\left(E_0 - TN_v\right)\right\rangle - T^2\left\langle N_v \right\rangle\right]`
:math:`\displaystyle C_V \equiv \frac{\partial \epsilon}{\partial T} = \frac{1}{N_s T^2} \left[\left\langle\left(E_0 - TN_v\right)^2\right\rangle - \left\langle\left(E_0 - TN_v\right)\right\rangle^2 - T^2\left\langle N_v \right\rangle\right]`

NOTICE: In quantum Monte Carlo simulations, the specific heat is calculated with poor accuracy compared with other physical quantities.
Moreover, the systematic error :math:`1/N` also appears with respect to the number of samples :math:`N` (``nmcs``).
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2 changes: 1 addition & 1 deletion doc/jp/dla/users-manual/output.rst
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Expand Up @@ -150,7 +150,7 @@ DLA は計算結果を行区切りのプレーンテキストファイルで出
``spe``
比熱.

:math:`\displaystyle C_V \equiv \frac{\partial \epsilon}{\partial T} = \frac{1}{N_s T^2} \left[\left\langle\left(E_0 - TN_v\right)^2\right\rangle - \left\langle\left(E_0 - TN_v\right)\right\rangle - T^2\left\langle N_v \right\rangle\right]`
:math:`\displaystyle C_V \equiv \frac{\partial \epsilon}{\partial T} = \frac{1}{N_s T^2} \left[\left\langle\left(E_0 - TN_v\right)^2\right\rangle - \left\langle\left(E_0 - TN_v\right)\right\rangle^2 - T^2\left\langle N_v \right\rangle\right]`

NOTICE: 量子モンテカルロ法において, 比熱の計算は他の物理量と比べて精度が悪く, サンプル数 :math:`N` (``nmcs``)に対して :math:`1/N` の系統誤差も現れます.
特に, エネルギーギャップ以下の極低温領域など, 比熱の値が非常に小さくなるような場合には, 計算結果が負になることがあります.
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