hfx_type: full_ks_alpha
Andrey
andrey.l... at gmail.com
Fri Feb 25 18:36:57 UTC 2011
Dear CP2K developers,
The hfx_type contains following matrices
REAL(dp), DIMENSION(:), POINTER :: full_ks_alpha
REAL(dp), DIMENSION(:), POINTER :: full_ks_beta
These matrices are used for HFX (integrate_four_center) calculations
and stored in the qs_env%x_data%... variable.
However I did not find where they are initialized.
Could you please explain me what is their purpose?
If I want to calculate EXX kernel, what should I put into them?
Thanks in advance for your reply,
Best
Andrey
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