scf_keywords_t Derived Type

type, public :: scf_keywords_t

SCF calculation keywords (placeholder for future use)


Inherited by

type~~scf_keywords_t~~InheritedByGraph type~scf_keywords_t scf_keywords_t type~driver_config_t driver_config_t type~driver_config_t->type~scf_keywords_t scf type~many_body_expansion_t many_body_expansion_t 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 :: convergence_threshold = DEFAULT_SCF_CONV

Convergence threshold for SCF
integer, public :: max_iterations = DEFAULT_SCF_MAXITER

Maximum SCF iterations
logical, public :: use_diis = DEFAULT_USE_DIIS

Use DIIS acceleration

Source Code

   type :: scf_keywords_t
      !! SCF calculation keywords (placeholder for future use)
      logical :: use_diis = DEFAULT_USE_DIIS                   !! Use DIIS acceleration
      integer :: max_iterations = DEFAULT_SCF_MAXITER          !! Maximum SCF iterations
      real(dp) :: convergence_threshold = DEFAULT_SCF_CONV     !! Convergence threshold for SCF
   end type scf_keywords_t