input_fragment_t Derived Type

type, public :: input_fragment_t

Input fragment definition with charge, multiplicity, and atom indices This is the parsed representation from the input file, not the computational fragment


Inherited by

type~~input_fragment_t~~InheritedByGraph type~input_fragment_t input_fragment_t type~molecule_t molecule_t type~molecule_t->type~input_fragment_t fragments type~mqc_config_t mqc_config_t type~mqc_config_t->type~input_fragment_t fragments type~mqc_config_t->type~molecule_t molecules

Components

Type Visibility Attributes Name Initial
integer, public :: charge = 0
integer, public, allocatable :: indices(:)

Atom indices in this fragment
integer, public :: multiplicity = 1

Type-Bound Procedures

procedure, public :: destroy => input_fragment_destroy

Source Code

   type :: input_fragment_t
      !! Input fragment definition with charge, multiplicity, and atom indices
      !! This is the parsed representation from the input file, not the computational fragment
      integer :: charge = 0
      integer :: multiplicity = 1
      integer, allocatable :: indices(:)  !! Atom indices in this fragment
   contains
      procedure :: destroy => input_fragment_destroy
   end type input_fragment_t