molecule Derived Type

type, public, bind(C) :: molecule


Inherited by

type~~molecule~~InheritedByGraph type~molecule molecule type~information information type~information->type~molecule mol_prop

Components

Type Visibility Attributes Name Initial
integer(kind=c_int64_t), public :: natom = 0
integer(kind=c_int64_t), public :: charge = 0
integer(kind=c_int64_t), public :: nelec = 0
integer(kind=c_int64_t), public :: nelec_A = 0
integer(kind=c_int64_t), public :: nelec_B = 0
integer(kind=c_int64_t), public :: mult = 0
integer(kind=c_int64_t), public :: nvelec = 0
integer(kind=c_int64_t), public :: nocc = 0

Source Code

  type, public, bind(C) :: molecule
    integer(c_int64_t) :: natom      = 0 !< The number of atom
    integer(c_int64_t) :: charge     = 0 !< Molecular charge
    integer(c_int64_t) :: nelec      = 0 !< The number of electron
    integer(c_int64_t) :: nelec_A    = 0 !< The number of alpha electron
    integer(c_int64_t) :: nelec_B    = 0 !< The number of beta electron
    integer(c_int64_t) :: mult       = 0 !< Spin multiplicity
    integer(c_int64_t) :: nvelec     = 0 !< The number of valence electron
    integer(c_int64_t) :: nocc       = 0 !< The number of occupied orbitals
    !< nOCC = nelec/2 for RHF
    !< nOCC = nelec_A for ROHF/UHF with mult=3
    !< nOCC = nelec/2 for ROHF/UHF with mult=1
  end type molecule