Section MGGA_X_MTASK

• modified TASK exchange

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / MGGA_X_MTASK

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • SCALE
  • _ANU0
  • _ANU1
  • _ANU2
  • _BNU0
  • _BNU1
  • _BNU2
  • _BNU3
  • _BNU4
  • _C
  • _D
  • _H0X

• Keyword descriptions

  SECTION_PARAMETERS
  	&MGGA_X_MTASK {Logical}
  	Activates the functional.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SCALE
  	SCALE {Real}
  	Scales this functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  _ANU0
  	_ANU0 {Real}
  	Coefficient 0 of the Chebyshev expansion for h_x^1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.24374000E-001

  _ANU1
  	_ANU1 {Real}
  	Coefficient 1 of the Chebyshev expansion for h_x^1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -9.27684700E-002

  _ANU2
  	_ANU2 {Real}
  	Coefficient 2 of the Chebyshev expansion for h_x^1
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.71430000E-002

  _BNU0
  	_BNU0 {Real}
  	Coefficient 0 of the Chebyshev expansion for fx(a)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -6.39572000E-001

  _BNU1
  	_BNU1 {Real}
  	Coefficient 1 of the Chebyshev expansion for fx(a)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -2.08748800E+000

  _BNU2
  	_BNU2 {Real}
  	Coefficient 2 of the Chebyshev expansion for fx(a)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -6.25000000E-001

  _BNU3
  	_BNU3 {Real}
  	Coefficient 3 of the Chebyshev expansion for fx(a)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.62512000E-001

  _BNU4
  	_BNU4 {Real}
  	Coefficient 4 of the Chebyshev expansion for fx(a)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.45720000E-002

  _C
  	_C {Real}
  	Value of the constant in the exponent of g_x
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.94790000E+000

  _D
  	_D {Real}
  	Value of the exponent of g_x(s^2)^c
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+001

  _H0X
  	_H0X {Real}
  	Value of h_x^0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.29000000E+000