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adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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Amend evaluate function #76

Closed maxscheurer closed 4 years ago

maxscheurer commented 4 years ago

This is needed to achieve compatibility with stuff derived off tensors or amplitude vectors (e.g. a complex response vector)...

Probably some changes will also be made in the CG code if needed (I don't want to have an extra CG solver for complex response functions)

maxscheurer commented 4 years ago

@mfherbst seems to work, also with the response vectors (that's why I can now use the CG from adcc). I don't know if there's some pitfall that we don't cover with our tests and if the change is acceptable...

mfherbst commented 4 years ago

Actually ... https://github.com/adc-connect/adcc/blob/75dd60b3bc0a5bba1e4f33168201a90b550de1b3/adcc/functions.py#L145-L152 ... I just did the same thing in the other branch.

mfherbst commented 4 years ago

Ups sorry ... I did not want to close.

mfherbst commented 4 years ago

Ok. I think I'll split #71 and we merge some of it. There is no point in us repeating the work.

mfherbst commented 4 years ago

I'll do this in #77 if you don't mind.