new Interface

public interface new

Module Procedures

public subroutine new_structure(self, num, sym, xyz, charge, uhf, lattice, periodic, info, bond)

Constructor for structure representations

Arguments

Type	Intent	Optional	Attributes		Name
type(structure_type),	intent(out)			::	self	Instance of the structure representation
integer,	intent(in)			::	num(:)	Atomic numbers
character(len=*),	intent(in)			::	sym(:)	Element symbols
real(kind=wp),	intent(in)			::	xyz(:,:)	Cartesian coordinates
real(kind=wp),	intent(in),	optional		::	charge	Total charge
integer,	intent(in),	optional		::	uhf	Number of unpaired electrons
real(kind=wp),	intent(in),	optional		::	lattice(:,:)	Lattice parameters
logical,	intent(in),	optional		::	periodic(:)	Periodic directions
type(structure_info),	intent(in),	optional		::	info	Vendor specific structure information
integer,	intent(in),	optional		::	bond(:,:)	Bond topology of the system

private subroutine new_structure_num(self, num, xyz, charge, uhf, lattice, periodic, info, bond)

Simplified constructor for structure representations

Arguments

Type	Intent	Optional	Attributes		Name
type(structure_type),	intent(out)			::	self	Instance of the structure representation
integer,	intent(in)			::	num(:)	Atomic numbers
real(kind=wp),	intent(in)			::	xyz(:,:)	Cartesian coordinates
real(kind=wp),	intent(in),	optional		::	charge	Total charge
integer,	intent(in),	optional		::	uhf	Number of unpaired electrons
real(kind=wp),	intent(in),	optional		::	lattice(:,:)	Lattice parameters
logical,	intent(in),	optional		::	periodic(:)	Periodic directions
type(structure_info),	intent(in),	optional		::	info	Vendor specific structure information
integer,	intent(in),	optional		::	bond(:,:)	Bond topology of the system

private subroutine new_structure_sym(self, sym, xyz, charge, uhf, lattice, periodic, info, bond)

Simplified constructor for structure representations

Arguments

Type	Intent	Optional	Attributes		Name
type(structure_type),	intent(out)			::	self	Instance of the structure representation
character(len=*),	intent(in)			::	sym(:)	Element symbols
real(kind=wp),	intent(in)			::	xyz(:,:)	Cartesian coordinates
real(kind=wp),	intent(in),	optional		::	charge	Total charge
integer,	intent(in),	optional		::	uhf	Number of unpaired electrons
real(kind=wp),	intent(in),	optional		::	lattice(:,:)	Lattice parameters
logical,	intent(in),	optional		::	periodic(:)	Periodic directions
type(structure_info),	intent(in),	optional		::	info	Vendor specific structure information
integer,	intent(in),	optional		::	bond(:,:)	Bond topology of the system