cgto_type Derived Type

type, public :: cgto_type

Contracted Gaussian type orbital (CGTO) data structure


Inherited by

type~~cgto_type~~InheritedByGraph type~cgto_type cgto_type type~atomic_basis_type atomic_basis_type type~atomic_basis_type->type~cgto_type shells type~molecular_basis_type molecular_basis_type type~molecular_basis_type->type~atomic_basis_type elements type~physical_fragment_t physical_fragment_t type~physical_fragment_t->type~molecular_basis_type basis type~displaced_geometry_t displaced_geometry_t type~displaced_geometry_t->type~physical_fragment_t geometry

Components

Type Visibility Attributes Name Initial
integer, public :: ang_mom

Angular momentum quantum number (0=s, 1=p, 2=d, etc.)
real(kind=dp), public, allocatable :: coefficients(:)

Contraction coefficients
real(kind=dp), public, allocatable :: exponents(:)

Exponents (alpha values)
integer, public :: nfunc

Number of primitive Gaussians in the contraction

Type-Bound Procedures

procedure, public :: allocate_arrays => cgto_allocate_arrays

  • private pure subroutine cgto_allocate_arrays(self, nfunc)

    Allocate arrays for exponents and coefficients in a CGTO

    Arguments

    Type IntentOptional Attributes Name
    class(cgto_type), intent(inout) :: self
    integer, intent(in) :: nfunc

procedure, public :: destroy => cgto_destroy

  • private pure subroutine cgto_destroy(self)

    Clean up allocated memory in a CGTO

    Arguments

    Type IntentOptional Attributes Name
    class(cgto_type), intent(inout) :: self

procedure, public :: num_basis_functions => cgto_num_basis_functions

  • private pure function cgto_num_basis_functions(self) result(nbf)

    Get number of basis functions in a shell (Cartesian)

    Arguments

    Type IntentOptional Attributes Name
    class(cgto_type), intent(in) :: self

    Return Value integer

Source Code

   type :: cgto_type
      !! Contracted Gaussian type orbital (CGTO) data structure
      integer :: ang_mom
        !! Angular momentum quantum number (0=s, 1=p, 2=d, etc.)
      integer :: nfunc
        !! Number of primitive Gaussians in the contraction
      real(dp), allocatable :: exponents(:)
        !! Exponents (alpha values)
      real(dp), allocatable :: coefficients(:)
        !! Contraction coefficients
   contains
      procedure :: allocate_arrays => cgto_allocate_arrays
      procedure :: destroy => cgto_destroy
      procedure :: num_basis_functions => cgto_num_basis_functions
   end type cgto_type