enum_qmod Derived Type

type, private :: enum_qmod

Possible reference charges for D4


Components

Type Visibility Attributes Name Initial
integer, public :: eeq = 1

Electronegativity equilibration charges
integer, public :: eeqbc = 3

Bond-Capcity Electronegativity equilibration charges
integer, public :: gfn2 = 2

GFN2-xTB Mulliken partial charges

Source Code

   type :: enum_qmod

      !> Electronegativity equilibration charges
      integer :: eeq = 1

      !> GFN2-xTB Mulliken partial charges
      integer :: gfn2 = 2

      !> Bond-Capcity Electronegativity equilibration charges
      integer :: eeqbc = 3

   end type enum_qmod