Section MAO

• Parameters influencing the modified atomic orbitals for cubic RPA. Is only turned on if DO_MAO TRUE in IM_TIME section.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TDDFPT / XC / WF_CORRELATION / RI_RPA / IM_TIME / MAO

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • EPS_GRAD_OCC
  • EPS_GRAD_VIRT
  • MAO_OCC
  • MAO_VIRT
  • MAX_ITER_OCC
  • MAX_ITER_VIRT
  • OPTIMIZE_SCALED_OCC_DM
  • OPTIMIZE_SCALED_VIRT_DM

• Keyword descriptions

  EPS_GRAD_OCC
  	EPS_GRAD_OCC {Real}
  	Convergence criterion for creating the MAO basis for the occupied density matrix.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-007

  EPS_GRAD_VIRT
  	EPS_GRAD_VIRT {Real}
  	Convergence criterion for creating the MAO basis for the occupied density matrix.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-007

  MAO_OCC
  	MAO_OCC {Integer} ...
  	Specifies the number of MAOs per atom kind for the scaled occupied density matrix. The first MAO number corresponds to the first atom kind. If MAO_OCC is not specified, no MAOs are done for the occupied density matrix.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1

  MAO_VIRT
  	MAO_VIRT {Integer} ...
  	Specifies the number of MAOs per atom kind for the scaled virtual density matrix. The first MAO number corresponds to the first atom kind. If MAO_OCC is not specified, no MAOs are done for the virtual density matrix.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: -1

  MAX_ITER_OCC
  	MAX_ITER_OCC {Integer}
  	Number of MAO iterations for the MAO basis for the occupied density matrix.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 200

  MAX_ITER_VIRT
  	MAX_ITER_VIRT {Integer}
  	Number of MAO iterations for the MAO basis for the virtual density matrix.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 200

  OPTIMIZE_SCALED_OCC_DM
  	OPTIMIZE_SCALED_OCC_DM {Logical}
  	If switched on, the MAOs are optimized to a scaled occupied density matrix.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: OPT_SC_DM_OCC

  OPTIMIZE_SCALED_VIRT_DM
  	OPTIMIZE_SCALED_VIRT_DM {Logical}
  	If switched on, the MAOs are optimized to a scaled virtual density matrix.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: OPT_SC_DM_VIRT