cc_config_t Derived Type

type, public :: cc_config_t

Coupled-cluster specific settings (CCSD, CCSD(T), CC2, CC3, etc.)


Inherited by

type~~cc_config_t~~InheritedByGraph type~cc_config_t cc_config_t type~method_config_t method_config_t type~method_config_t->type~cc_config_t cc 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 :: amplitude_convergence = 1.0e-7_dp

T-amplitude convergence threshold
integer, public :: diis_size = 8

DIIS subspace size
character(len=8), public :: eom_type = 'ee'

EOM type: “ee” (excitation), “ip” (ionization), “ea” (attachment)
logical, public :: include_triples = .false.

Include (T) triples correction
integer, public :: max_iter = 100

Maximum CC iterations
integer, public :: n_roots = 0

Number of EOM-CC roots (0 = ground state only)
logical, public :: perturbative_triples = .true.

Use perturbative (T) vs full CCSDT
logical, public :: use_diis = .true.

Use DIIS for amplitude equations

Source Code

   type :: cc_config_t
      !! Coupled-cluster specific settings (CCSD, CCSD(T), CC2, CC3, etc.)
      integer :: max_iter = 100
         !! Maximum CC iterations
      real(dp) :: amplitude_convergence = 1.0e-7_dp
         !! T-amplitude convergence threshold

      ! Excitation level
      logical :: include_triples = .false.
         !! Include (T) triples correction
      logical :: perturbative_triples = .true.
         !! Use perturbative (T) vs full CCSDT

      ! DIIS for CC
      logical :: use_diis = .true.
         !! Use DIIS for amplitude equations
      integer :: diis_size = 8
         !! DIIS subspace size

      ! EOM-CC for excited states
      integer :: n_roots = 0
         !! Number of EOM-CC roots (0 = ground state only)
      character(len=8) :: eom_type = 'ee'
         !! EOM type: "ee" (excitation), "ip" (ionization), "ea" (attachment)
   end type cc_config_t