f12_config_t Derived Type

type, public :: f12_config_t

Settings for explicitly correlated F12 methods (MP2-F12, CCSD-F12, etc.)


Inherited by

type~~f12_config_t~~InheritedByGraph type~f12_config_t f12_config_t type~method_config_t method_config_t type~method_config_t->type~f12_config_t f12 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=8), public :: ansatz = '3c'

F12 ansatz: “3c”, “3c(fix)”, “2b”, “2a”
character(len=32), public :: cabs_basis = ''

Complementary auxiliary basis (CABS) for RI
real(kind=dp), public :: geminal_exponent = 1.0_dp

Slater-type geminal exponent (beta)
character(len=32), public :: optri_basis = ''

Optional RI basis for F12 intermediates
logical, public :: scale_triples = .true.

Apply F12 scaling to (T) correction
logical, public :: use_exponent_fit = .false.

Fit geminal exponent to basis set

Source Code

   type :: f12_config_t
      !! Settings for explicitly correlated F12 methods (MP2-F12, CCSD-F12, etc.)
      real(dp) :: geminal_exponent = 1.0_dp
         !! Slater-type geminal exponent (beta)
      character(len=8) :: ansatz = '3c'
         !! F12 ansatz: "3c", "3c(fix)", "2b", "2a"

      ! Auxiliary basis sets for F12
      character(len=32) :: cabs_basis = ''
         !! Complementary auxiliary basis (CABS) for RI
      character(len=32) :: optri_basis = ''
         !! Optional RI basis for F12 intermediates

      ! Approximations
      logical :: use_exponent_fit = .false.
         !! Fit geminal exponent to basis set
      logical :: scale_triples = .true.
         !! Apply F12 scaling to (T) correction
   end type f12_config_t