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.