driver_config_t Derived Type

type, public :: driver_config_t


Inherits

type~~driver_config_t~~InheritsGraph type~driver_config_t driver_config_t type~aimd_keywords_t aimd_keywords_t type~driver_config_t->type~aimd_keywords_t aimd type~hessian_keywords_t hessian_keywords_t type~driver_config_t->type~hessian_keywords_t hessian type~method_config_t method_config_t type~driver_config_t->type~method_config_t method_config type~scf_keywords_t scf_keywords_t type~driver_config_t->type~scf_keywords_t scf type~cc_config_t cc_config_t type~method_config_t->type~cc_config_t cc type~correlation_config_t correlation_config_t type~method_config_t->type~correlation_config_t corr type~dft_config_t dft_config_t type~method_config_t->type~dft_config_t dft type~f12_config_t f12_config_t type~method_config_t->type~f12_config_t f12 type~mcscf_config_t mcscf_config_t type~method_config_t->type~mcscf_config_t mcscf type~scf_config_t scf_config_t type~method_config_t->type~scf_config_t scf type~xtb_config_t xtb_config_t type~method_config_t->type~xtb_config_t xtb

Inherited by

type~~driver_config_t~~InheritedByGraph type~driver_config_t driver_config_t 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
type(aimd_keywords_t), public :: aimd

AIMD calculation keywords
logical, public :: allow_overlapping_fragments = .false.

Enable GMBE for overlapping fragments
integer(kind=int32), public :: calc_type

Calculation type constant
real(kind=dp), public, allocatable :: fragment_cutoffs(:)

Distance cutoffs for n-mer screening (Angstrom)
type(hessian_keywords_t), public :: hessian

Hessian calculation keywords
integer, public :: max_intersection_level = 999

Maximum k-way intersection depth for GMBE (default: no limit)
type(method_config_t), public :: method_config

Complete method configuration
integer, public :: nlevel = 0

Fragmentation level (0 = unfragmented)
type(scf_keywords_t), public :: scf

SCF calculation keywords
logical, public :: skip_json_output = .false.

Skip JSON output for large calculations

Source Code

   type :: driver_config_t
      ! Core calculation settings
      integer(int32) :: calc_type   !! Calculation type constant

      ! Method configuration (includes XTB solvation, DFT settings, etc.)
      type(method_config_t) :: method_config  !! Complete method configuration

      ! Fragmentation settings
      integer :: nlevel = 0         !! Fragmentation level (0 = unfragmented)
      logical :: allow_overlapping_fragments = .false.  !! Enable GMBE for overlapping fragments
      integer :: max_intersection_level = 999  !! Maximum k-way intersection depth for GMBE (default: no limit)
      real(dp), allocatable :: fragment_cutoffs(:)  !! Distance cutoffs for n-mer screening (Angstrom)

      ! Calculation-specific keywords (structured)
      type(hessian_keywords_t) :: hessian  !! Hessian calculation keywords
      type(aimd_keywords_t) :: aimd        !! AIMD calculation keywords
      type(scf_keywords_t) :: scf          !! SCF calculation keywords

      ! Output control
      logical :: skip_json_output = .false.  !! Skip JSON output for large calculations
   end type driver_config_t