fix unnecessary Pi deriv in tGGA energy #96
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jeanwsr
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MatthewRHermes
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Jan 3, 2025
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Fix #94 .
For tGGA, the deriv passed to otpd is changed to
ot.Pi_deriv, which is always 0. This saves about 50% time cost for large active space.For ftGGA,
ot.Pi_derivis pointed to itsdens_deriv. So nothing changed. I believe that's right since ftGGA do need Pi's higher derivatives.