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faq:hfx_eps_warning

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faq:hfx_eps_warning [2016/01/22 11:55] – [I received a warning message about the Kohn Sham matrix not 100% occupied when doing Hartree-Fock calculations, what is going on, and what should I do?] ltongfaq:hfx_eps_warning [2016/01/22 12:43] – [What is the EPS_FILTER_MATRIX] ltong
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 ===== What is the EPS_FILTER_MATRIX ===== ===== What is the EPS_FILTER_MATRIX =====
  
-On top of KS matrix having sparse pattern of the overlap matrix, if ''EPS_FILTER_MATRIX'' not zero, then a filtering process is performed so that any atomic blocks in the KS matrix having all elements with their absolute values less than ''EPS_FILTER_MATRIX'' is then removed from the KS matrix.+On top of KS matrix having sparse pattern of the overlap matrix, if ''EPS_FILTER_MATRIX'' is not zero, then a filtering process is performed so that any atomic blocks in the KS matrix having all elements with their absolute values less than ''EPS_FILTER_MATRIX'' is then removed from the KS matrix.
  
 The default value of ''EPS_FILTER_MATRIX'' is zero, so this extra filter step is not used unless specified by the user. The default value of ''EPS_FILTER_MATRIX'' is zero, so this extra filter step is not used unless specified by the user.
faq/hfx_eps_warning.txt · Last modified: 2023/09/26 12:50 by bsertcan