Section BS

• Define the required atomic orbital occupation assigned in initialization of the density matrix, by adding or subtracting electrons from specific angular momentum channels. It works only with GUESS ATOMIC.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND / BS

• This section cannot be repeated.

• Subsections

  • ALPHA
  • BETA

• Keywords

  • SECTION_PARAMETERS

• Keyword descriptions

  SECTION_PARAMETERS
  	&BS {Logical}
  	controls the activation of the BS section
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.