gcp_param Derived Type

type, public :: gcp_param

Parameters for the geometric counter-poise correction


Components

Type Visibility Attributes Name Initial
real(kind=wp), public :: alpha = 0.0_wp

Exponential parameter
logical, public :: base = .false.

Short-range bond correction for HF-3c
real(kind=wp), public :: beta = 0.0_wp

Power parameter
logical, public :: damp = .false.

Damping enabled
real(kind=wp), public :: dmp_exp = 6.0_wp

Damping exponent
real(kind=wp), public :: dmp_scal = 4.0_wp

Damping scaling factor
real(kind=wp), public, allocatable :: emiss(:)

Basis set superposition error correction
real(kind=wp), public :: qscal = 0.0_wp

Short-range bond correction scaling factor
real(kind=wp), public :: rscal = 0.0_wp

Short-range bond correction radii scaling factor
real(kind=wp), public, allocatable :: rvdw(:,:)

Van der Waals radii for effective nuclear charges
real(kind=wp), public, allocatable :: rvdw_srb(:,:)

Van der Waals radii for true nuclear charges
real(kind=wp), public :: sigma = 0.0_wp

Scaling factor for the counter-poise correction
real(kind=wp), public, allocatable :: slater(:)

Slater exponents
logical, public :: srb = .false.

Short-range bond correction
real(kind=wp), public, allocatable :: xv(:)

Number of virtual orbitals
integer, public, allocatable :: zeff(:)

Effective nuclear charges

Source Code

   type :: gcp_param
      !> Basis set superposition error correction
      real(wp), allocatable :: emiss(:)
      !> Number of virtual orbitals
      real(wp), allocatable :: xv(:)
      !> Slater exponents
      real(wp), allocatable :: slater(:)
      !> Van der Waals radii for effective nuclear charges
      real(wp), allocatable :: rvdw(:, :)
      !> Van der Waals radii for true nuclear charges
      real(wp), allocatable :: rvdw_srb(:, :)
      !> Effective nuclear charges
      integer, allocatable :: zeff(:)
      !> Scaling factor for the counter-poise correction
      real(wp) :: sigma = 0.0_wp
      !> Exponential parameter
      real(wp) :: alpha = 0.0_wp
      !> Power parameter
      real(wp) :: beta = 0.0_wp
      !> Damping enabled
      logical :: damp = .false.
      !> Damping scaling factor
      real(wp) :: dmp_scal = 4.0_wp
      !> Damping exponent
      real(wp) :: dmp_exp = 6.0_wp
      !> Short-range bond correction
      logical :: srb = .false.
      !> Short-range bond correction radii scaling factor
      real(wp) :: rscal = 0.0_wp
      !> Short-range bond correction scaling factor
      real(wp) :: qscal = 0.0_wp
      !> Short-range bond correction for HF-3c
      logical :: base = .false.
    end type gcp_param