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the original io/vasp/outputs.py line 5873 will lead to repeated computation of cder because the property cder is a method with @Property. So direct computation will make it faster if we should go through many cders matrices with this function, just like my change
shyuep
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Apr 15, 2026
| a float value | ||
| """ | ||
| return self.cder[band_i, band_j, kpoint, spin, cart_dir] | ||
| return self.cder_real[band_i, band_j, kpoint, spin, cart_dir] + 1j * cder_imag[band_i, band_j, kpoint, spin, cart_dir] |
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I think there is an error? Shouldn't it be self.cder_imag?
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yes, I made a mistake and you are right. I apologize for this mistake
________________________________
发件人: Shyue Ping Ong ***@***.***>
发送时间: 2026年4月15日 22:49
收件人: materialsproject/pymatgen-core ***@***.***>
抄送: hisvvhtek ***@***.***>; Author ***@***.***>
主题: Re: [materialsproject/pymatgen-core] Update outputs.py (PR #13)
@shyuep commented on this pull request.
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In src/pymatgen/io/vasp/outputs.py<#13 (comment)>:
@@ -5870,7 +5870,7 @@ def get_orbital_derivative_between_states(
Returns:
a float value
"""
- return self.cder[band_i, band_j, kpoint, spin, cart_dir]
+ return self.cder_real[band_i, band_j, kpoint, spin, cart_dir] + 1j * cder_imag[band_i, band_j, kpoint, spin, cart_dir]
I think there is an error? Shouldn't it be self.cder_imag?
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the original io/vasp/outputs.py line 5873 will lead to repeated computation of cder because the property cder is a method with @Property. So direct computation will make it faster if we should go through many cders matrices with this function, just like my change