bond_t Derived Type

type, public :: bond_t

Bond definition with atom indices, order, and broken status

Represents a chemical bond in the molecular system, used for hydrogen capping when fragments have broken covalent bonds.


Inherited by

type~~bond_t~~InheritedByGraph type~bond_t bond_t type~molecule_t molecule_t type~molecule_t->type~bond_t bonds type~mqc_config_t mqc_config_t type~mqc_config_t->type~bond_t bonds type~mqc_config_t->type~molecule_t molecules type~system_geometry_t system_geometry_t type~system_geometry_t->type~bond_t bonds type~many_body_expansion_t many_body_expansion_t type~many_body_expansion_t->type~system_geometry_t sys_geom 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
integer, public :: atom_i = 0

First atom index (0-indexed)
integer, public :: atom_j = 0

Second atom index (0-indexed)
logical, public :: is_broken = .false.

Whether this bond crosses fragment boundaries
integer, public :: order = 1

Bond order (1=single, 2=double, 3=triple)

Source Code

   type :: bond_t
      !! Bond definition with atom indices, order, and broken status
      !!
      !! Represents a chemical bond in the molecular system, used for
      !! hydrogen capping when fragments have broken covalent bonds.
      integer :: atom_i = 0        !! First atom index (0-indexed)
      integer :: atom_j = 0        !! Second atom index (0-indexed)
      integer :: order = 1         !! Bond order (1=single, 2=double, 3=triple)
      logical :: is_broken = .false.  !! Whether this bond crosses fragment boundaries
   end type bond_t