I think I have the answer. The subroutine S^-1 is sm1_psi and S only changes if the ion positions change.
Get Outlook for Android<https://aka.ms/ghei36> ________________________________ From: John McFarland Sent: Saturday, July 13, 2019 1:00:39 PM To: [email protected] <[email protected]> Subject: Inverse of S operation Dear all, ESPRESSO has a subroutine calles s_psi() that applies the S matrix to the wavefunction. Is there a way to apply the inverse of S to the wavefunction? Also, is S constant throught the SCF iterations? Thanks in advance for any replies. Get Outlook for Android<https://aka.ms/ghei36>
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