hf_options_t Derived Type

type, public :: hf_options_t

Hartree-Fock calculation options


Inherited by

type~~hf_options_t~~InheritedByGraph type~hf_options_t hf_options_t type~hf_method_t hf_method_t type~hf_method_t->type~hf_options_t options

Components

Type Visibility Attributes Name Initial
character(len=32), public :: basis_set = 'sto-3g'

Basis set name
real(kind=dp), public :: conv_tol = 1.0e-8_dp

Energy convergence threshold
real(kind=dp), public :: density_tol = 1.0e-6_dp

Density matrix convergence threshold
integer, public :: diis_size = 8

Number of Fock matrices for DIIS
integer, public :: max_iter = 100

Maximum SCF iterations
logical, public :: spherical = .true.

Use spherical (true) or Cartesian (false) basis
logical, public :: use_diis = .true.

Use DIIS acceleration
logical, public :: verbose = .false.

Print SCF iterations

Source Code

   type :: hf_options_t
      !! Hartree-Fock calculation options
      character(len=32) :: basis_set = 'sto-3g'
         !! Basis set name
      logical :: spherical = .true.
         !! Use spherical (true) or Cartesian (false) basis
      logical :: verbose = .false.
         !! Print SCF iterations

      ! SCF settings (from shared scf_config_t)
      integer :: max_iter = 100
         !! Maximum SCF iterations
      real(dp) :: conv_tol = 1.0e-8_dp
         !! Energy convergence threshold
      real(dp) :: density_tol = 1.0e-6_dp
         !! Density matrix convergence threshold
      logical :: use_diis = .true.
         !! Use DIIS acceleration
      integer :: diis_size = 8
         !! Number of Fock matrices for DIIS
   end type hf_options_t