energy_results Derived Type

type, public, bind(C) :: energy_results


Inherited by

type~~energy_results~~InheritedByGraph type~energy_results energy_results type~information information type~information->type~energy_results mol_energy

Components

Type Visibility Attributes Name Initial
real(kind=c_double), public :: energy = 0.0_dp
real(kind=c_double), public :: enuc = 0.0_dp
real(kind=c_double), public :: psinrm = 0.0_dp
real(kind=c_double), public :: ehf1 = 0.0_dp
real(kind=c_double), public :: vee = 0.0_dp
real(kind=c_double), public :: nenergy = 0.0_dp
real(kind=c_double), public :: etot = 0.0_dp
real(kind=c_double), public :: vne = 0.0_dp
real(kind=c_double), public :: vnn = 0.0_dp
real(kind=c_double), public :: vtot = 0.0_dp
real(kind=c_double), public :: tkin = 0.0_dp
real(kind=c_double), public :: virial = 0.0_dp
real(kind=c_double), public :: excited_energy = 0.0_dp
logical(kind=c_bool), public :: SCF_converged = .false.
logical(kind=c_bool), public :: Davidson_converged = .false.
logical(kind=c_bool), public :: Z_Vector_converged = .false.

Source Code

  type, public, bind(C) :: energy_results
    real(c_double) :: energy         = 0.0_dp !< Total energy
    real(c_double) :: enuc           = 0.0_dp !< Nuclear repulsion energy
    real(c_double) :: psinrm         = 0.0_dp !< wavefunction normalization
    real(c_double) :: ehf1           = 0.0_dp !< one-electron energy
    real(c_double) :: vee            = 0.0_dp !< two-electron energy
    real(c_double) :: nenergy        = 0.0_dp !< nuclear repulsion energy
    real(c_double) :: etot           = 0.0_dp !< total energy
    real(c_double) :: vne            = 0.0_dp !< nucleus-electron potential energy
    real(c_double) :: vnn            = 0.0_dp !< nucleus-nucleus potential energy
    real(c_double) :: vtot           = 0.0_dp !< total potential energy
    real(c_double) :: tkin           = 0.0_dp !< total kinetic energy
    real(c_double) :: virial         = 0.0_dp !< virial ratio (v/t)
    real(c_double) :: excited_energy = 0.0_dp !< targeted excited state energy
    logical(c_bool) :: SCF_converged = .false. !< Convergence checking Flag for SCF
    logical(c_bool) :: Davidson_converged = .false. !< Convergence checking Flag for Davidson Iteration
    logical(c_bool) :: Z_Vector_converged = .false. !< Convergence checking Flag for Z-Vector Iteration
  end type energy_results