Data Fields
character(len=default_string_length)	typ

character(len=default_string_length)	name

logical	defined

integer	z

real(kind=dp)	zeff

integer	natorb

integer	lmax

real(kind=dp), dimension(0:3)	skself

real(kind=dp), dimension(0:3)	occupation

real(kind=dp), dimension(0:3)	eta

real(kind=dp)	energy

real(kind=dp)	cutoff

real(kind=dp)	xi

real(kind=dp)	di

real(kind=dp)	rcdisp

real(kind=dp)	dudq

Detailed Description

Definition at line 27 of file qs_dftb_types.F.

Field Documentation

◆ typ

character(len=default_string_length) qs_dftb_types::qs_dftb_atom_type::typ

Definition at line 29 of file qs_dftb_types.F.

◆ name

character(len=default_string_length) qs_dftb_types::qs_dftb_atom_type::name

Definition at line 30 of file qs_dftb_types.F.

◆ defined

logical qs_dftb_types::qs_dftb_atom_type::defined

Definition at line 31 of file qs_dftb_types.F.

◆ z

integer qs_dftb_types::qs_dftb_atom_type::z

Definition at line 32 of file qs_dftb_types.F.

◆ zeff

real(kind=dp) qs_dftb_types::qs_dftb_atom_type::zeff

Definition at line 33 of file qs_dftb_types.F.

◆ natorb

integer qs_dftb_types::qs_dftb_atom_type::natorb

Definition at line 34 of file qs_dftb_types.F.

◆ lmax

integer qs_dftb_types::qs_dftb_atom_type::lmax

Definition at line 35 of file qs_dftb_types.F.

◆ skself

real(kind=dp), dimension(0:3) qs_dftb_types::qs_dftb_atom_type::skself

Definition at line 36 of file qs_dftb_types.F.

◆ occupation

real(kind=dp), dimension(0:3) qs_dftb_types::qs_dftb_atom_type::occupation

Definition at line 37 of file qs_dftb_types.F.

◆ eta

real(kind=dp), dimension(0:3) qs_dftb_types::qs_dftb_atom_type::eta

Definition at line 38 of file qs_dftb_types.F.

◆ energy

real(kind=dp) qs_dftb_types::qs_dftb_atom_type::energy

Definition at line 39 of file qs_dftb_types.F.

◆ cutoff

real(kind=dp) qs_dftb_types::qs_dftb_atom_type::cutoff

Definition at line 40 of file qs_dftb_types.F.

◆ xi

real(kind=dp) qs_dftb_types::qs_dftb_atom_type::xi

Definition at line 41 of file qs_dftb_types.F.

◆ di

real(kind=dp) qs_dftb_types::qs_dftb_atom_type::di

Definition at line 41 of file qs_dftb_types.F.

◆ rcdisp

real(kind=dp) qs_dftb_types::qs_dftb_atom_type::rcdisp

Definition at line 42 of file qs_dftb_types.F.

◆ dudq

real(kind=dp) qs_dftb_types::qs_dftb_atom_type::dudq

Definition at line 43 of file qs_dftb_types.F.

The documentation for this type was generated from the following file:

qs_dftb_types.F

Data Fields