[CP2K-user] [CP2K:18126] need help in TDDFPT

[Jürg Hutter]

Hi

please use the new TDDFPT code available in newer versions of CP2K.
You can find example inputs in the tests/QS directory, e.g.

tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 周子鉴 <z1015170117 at gmail.com>
Sent: Wednesday, November 30, 2022 8:02 AM
To: cp2k
Subject: [CP2K:18115] need help in TDDFPT

Dear cp2k users/developers

I want to run TDDFPT unrestricted calculation on periodic system. But I find RES_ETYPE keyword in manual and it seems like only restricted calculation is possible. So I wonder if unrestricted calculation is accessible. Can I carry out the unrestricted one in TDDFPT by using UKS in DFT section and just not specifying the RES_ETYPE keyword in TDDFPT?

Thanks in advance
Zijian Zhou

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