tblite
Light-weight tight-binding framework
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Data Types | Functions/Subroutines | Variables
tblite_api_structure Module Reference

API export for working with molecular structure data objects. More...

Data Types

type  vp_structure
 Void pointer to molecular structure data. More...
 

Functions/Subroutines

type(c_ptr) function, public new_structure_api (verror, natoms, numbers, positions, c_charge, c_uhf, c_lattice, c_periodic)
 Create new molecular structure data (quantities in Bohr)
 
subroutine, public delete_structure_api (vmol)
 Delete molecular structure data.
 
subroutine, public update_structure_geometry_api (verror, vmol, positions, lattice)
 Update coordinates and lattice parameters (quantities in Bohr)
 
subroutine, public update_structure_charge_api (verror, vmol, c_charge)
 Update coordinates and lattice parameters (quantities in Bohr)
 
subroutine, public update_structure_uhf_api (verror, vmol, c_uhf)
 Update coordinates and lattice parameters (quantities in Bohr)
 

Variables

logical, parameter debug = .false.
 

Detailed Description

API export for working with molecular structure data objects.