scf_config_t Derived Type

type, public :: scf_config_t

Shared SCF settings for HF and DFT methods


Inherited by

type~~scf_config_t~~InheritedByGraph type~scf_config_t scf_config_t type~method_config_t method_config_t type~method_config_t->type~scf_config_t scf type~driver_config_t driver_config_t type~driver_config_t->type~method_config_t method_config type~many_body_expansion_t many_body_expansion_t type~many_body_expansion_t->type~method_config_t method_config type~many_body_expansion_t->type~driver_config_t driver_config type~gmbe_context_t gmbe_context_t type~gmbe_context_t->type~many_body_expansion_t type~mbe_context_t mbe_context_t type~mbe_context_t->type~many_body_expansion_t

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: density_convergence = 1.0e-6_dp

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

Number of Fock matrices for DIIS
real(kind=dp), public :: energy_convergence = 1.0e-8_dp

Energy convergence threshold (Hartree)
integer, public :: max_iter = 100

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

Use DIIS acceleration

Source Code

   type :: scf_config_t
      !! Shared SCF settings for HF and DFT methods
      integer :: max_iter = 100
         !! Maximum SCF iterations
      real(dp) :: energy_convergence = 1.0e-8_dp
         !! Energy convergence threshold (Hartree)
      real(dp) :: density_convergence = 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 scf_config_t