correlation_config_t Derived Type

type, public :: correlation_config_t

Shared settings for all post-HF correlation methods


Inherited by

type~~correlation_config_t~~InheritedByGraph type~correlation_config_t correlation_config_t type~method_config_t method_config_t type~method_config_t->type~correlation_config_t corr 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
character(len=32), public :: aux_basis = ''

Auxiliary basis for RI (e.g., “cc-pvdz-ri”, “cc-pvtz-ri”)
real(kind=dp), public :: energy_convergence = 1.0e-8_dp

Correlation energy convergence threshold
logical, public :: freeze_core = .true.

Whether to freeze core orbitals
character(len=16), public :: local_type = 'dlpno'

Local correlation type: “pno”, “dlpno”, “lmp2”, “lno”
integer, public :: n_frozen_core = -1

Number of frozen core orbitals (-1 = auto from elements)
real(kind=dp), public :: pno_threshold = 1.0e-7_dp

PNO occupation threshold for truncation
real(kind=dp), public :: scs_os = 1.2_dp

Opposite-spin scaling factor (default: 6/5 for SCS-MP2)
real(kind=dp), public :: scs_ss = 1.0_dp/3.0_dp

Same-spin scaling factor (default: 1/3 for SCS-MP2)
logical, public :: use_df = .true.

Use density fitting (RI) for correlation integrals
logical, public :: use_local = .false.

Use local correlation approximation
logical, public :: use_scs = .false.

Use spin-component scaled MP2

Source Code

   type :: correlation_config_t
      !! Shared settings for all post-HF correlation methods
      real(dp) :: energy_convergence = 1.0e-8_dp
         !! Correlation energy convergence threshold

      ! Frozen core
      integer :: n_frozen_core = -1
         !! Number of frozen core orbitals (-1 = auto from elements)
      logical :: freeze_core = .true.
         !! Whether to freeze core orbitals

      ! Density fitting for correlation
      logical :: use_df = .true.
         !! Use density fitting (RI) for correlation integrals
      character(len=32) :: aux_basis = ''
         !! Auxiliary basis for RI (e.g., "cc-pvdz-ri", "cc-pvtz-ri")

      ! Local correlation
      logical :: use_local = .false.
         !! Use local correlation approximation
      character(len=16) :: local_type = 'dlpno'
         !! Local correlation type: "pno", "dlpno", "lmp2", "lno"
      real(dp) :: pno_threshold = 1.0e-7_dp
         !! PNO occupation threshold for truncation

      ! Spin-component scaling (for MP2)
      logical :: use_scs = .false.
         !! Use spin-component scaled MP2
      real(dp) :: scs_ss = 1.0_dp/3.0_dp
         !! Same-spin scaling factor (default: 1/3 for SCS-MP2)
      real(dp) :: scs_os = 1.2_dp
         !! Opposite-spin scaling factor (default: 6/5 for SCS-MP2)
   end type correlation_config_t