cp_control_types::dftb_control_type Type Reference

Data Fields
logical	self_consistent = .FALSE.
logical	orthogonal_basis = .FALSE.
logical	dispersion = .FALSE.
integer	dispersion_type = 0
logical	dftb3_diagonal = .FALSE.
logical	hb_sr_damp = .FALSE.
real(kind=dp)	hb_sr_para = 0.0_dp
real(kind=dp)	eps_disp = 0.0_dp
real(kind=dp)	epscn = 0.0_dp
real(kind=dp)	exp_pre = 0.0_dp
real(kind=dp)	scaling = 0.0_dp
real(kind=dp)	rcdisp = 0.0_dp
real(kind=dp), dimension(3)	sd3 = 0.0_dp
real(kind=dp), dimension(4)	sd3bj = 0.0_dp
logical	do_ewald = .FALSE.
character(len=default_path_length)	sk_file_path = ""
character(len=default_path_length)	sk_file_list = ""
character(len=default_string_length), dimension(:, :), pointer	sk_pair_list => NULL()
character(len=default_path_length)	uff_force_field = ""
character(len=default_path_length)	dispersion_parameter_file = ""

Detailed Description

Definition at line 100 of file cp_control_types.F.

Field Documentation

self_consistent

logical cp_control_types::dftb_control_type::self_consistent = .FALSE.

Definition at line 101 of file cp_control_types.F.

orthogonal_basis

logical cp_control_types::dftb_control_type::orthogonal_basis = .FALSE.

Definition at line 102 of file cp_control_types.F.

dispersion

logical cp_control_types::dftb_control_type::dispersion = .FALSE.

Definition at line 103 of file cp_control_types.F.

dispersion_type

integer cp_control_types::dftb_control_type::dispersion_type = 0

Definition at line 104 of file cp_control_types.F.

dftb3_diagonal

logical cp_control_types::dftb_control_type::dftb3_diagonal = .FALSE.

Definition at line 105 of file cp_control_types.F.

hb_sr_damp

logical cp_control_types::dftb_control_type::hb_sr_damp = .FALSE.

Definition at line 106 of file cp_control_types.F.

hb_sr_para

real(kind=dp) cp_control_types::dftb_control_type::hb_sr_para = 0.0_dp

Definition at line 107 of file cp_control_types.F.

eps_disp

real(kind=dp) cp_control_types::dftb_control_type::eps_disp = 0.0_dp

Definition at line 108 of file cp_control_types.F.

epscn

real(kind=dp) cp_control_types::dftb_control_type::epscn = 0.0_dp

Definition at line 109 of file cp_control_types.F.

exp_pre

real(kind=dp) cp_control_types::dftb_control_type::exp_pre = 0.0_dp

Definition at line 110 of file cp_control_types.F.

scaling

real(kind=dp) cp_control_types::dftb_control_type::scaling = 0.0_dp

Definition at line 111 of file cp_control_types.F.

rcdisp

real(kind=dp) cp_control_types::dftb_control_type::rcdisp = 0.0_dp

Definition at line 112 of file cp_control_types.F.

sd3

real(kind=dp), dimension(3) cp_control_types::dftb_control_type::sd3 = 0.0_dp

Definition at line 113 of file cp_control_types.F.

sd3bj

real(kind=dp), dimension(4) cp_control_types::dftb_control_type::sd3bj = 0.0_dp

Definition at line 114 of file cp_control_types.F.

do_ewald

logical cp_control_types::dftb_control_type::do_ewald = .FALSE.

Definition at line 115 of file cp_control_types.F.

sk_file_path

character(len=default_path_length) cp_control_types::dftb_control_type::sk_file_path = ""

Definition at line 116 of file cp_control_types.F.

sk_file_list

character(len=default_path_length) cp_control_types::dftb_control_type::sk_file_list = ""

Definition at line 117 of file cp_control_types.F.

sk_pair_list

character(len=default_string_length), dimension(:, :), pointer cp_control_types::dftb_control_type::sk_pair_list => NULL()

Definition at line 118 of file cp_control_types.F.

uff_force_field

character(len=default_path_length) cp_control_types::dftb_control_type::uff_force_field = ""

Definition at line 120 of file cp_control_types.F.

dispersion_parameter_file

character(len=default_path_length) cp_control_types::dftb_control_type::dispersion_parameter_file = ""

Definition at line 121 of file cp_control_types.F.

---

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

• cp_control_types.F