cp_control_types::semi_empirical_control_type Type Reference

Data Fields
logical	orthogonal_basis = .FALSE.
logical	analytical_gradients = .FALSE.
logical	force_kdsod_ex = .FALSE.
logical	do_ewald = .FALSE.
logical	do_ewald_r3 = .FALSE.
logical	do_ewald_gks = .FALSE.
integer	integral_screening = 0
integer	periodic_type = 0
integer	max_multipole = 0
integer	ga_ncells = 0
real(kind=dp)	delta = 0.0_dp
logical	dispersion = .FALSE.
real(kind=dp)	rcdisp = 0.0_dp
real(kind=dp)	epscn = 0.0_dp
real(kind=dp), dimension(3)	sd3 = 0.0_dp
character(len=default_path_length)	dispersion_parameter_file = ""
real(kind=dp)	cutoff_lrc = 0.0_dp
real(kind=dp)	taper_lrc = 0.0_dp
real(kind=dp)	range_lrc = 0.0_dp
real(kind=dp)	cutoff_cou = 0.0_dp
real(kind=dp)	taper_cou = 0.0_dp
real(kind=dp)	range_cou = 0.0_dp
real(kind=dp)	cutoff_exc = 0.0_dp
real(kind=dp)	taper_exc = 0.0_dp
real(kind=dp)	range_exc = 0.0_dp
real(kind=dp)	taper_scr = 0.0_dp
real(kind=dp)	range_scr = 0.0_dp

Detailed Description

Definition at line 173 of file cp_control_types.F.

Field Documentation

orthogonal_basis

logical cp_control_types::semi_empirical_control_type::orthogonal_basis = .FALSE.

Definition at line 174 of file cp_control_types.F.

analytical_gradients

logical cp_control_types::semi_empirical_control_type::analytical_gradients = .FALSE.

Definition at line 175 of file cp_control_types.F.

force_kdsod_ex

logical cp_control_types::semi_empirical_control_type::force_kdsod_ex = .FALSE.

Definition at line 176 of file cp_control_types.F.

do_ewald

logical cp_control_types::semi_empirical_control_type::do_ewald = .FALSE.

Definition at line 177 of file cp_control_types.F.

do_ewald_r3

logical cp_control_types::semi_empirical_control_type::do_ewald_r3 = .FALSE.

Definition at line 177 of file cp_control_types.F.

do_ewald_gks

logical cp_control_types::semi_empirical_control_type::do_ewald_gks = .FALSE.

Definition at line 177 of file cp_control_types.F.

integral_screening

integer cp_control_types::semi_empirical_control_type::integral_screening = 0

Definition at line 178 of file cp_control_types.F.

periodic_type

integer cp_control_types::semi_empirical_control_type::periodic_type = 0

Definition at line 178 of file cp_control_types.F.

max_multipole

integer cp_control_types::semi_empirical_control_type::max_multipole = 0

Definition at line 179 of file cp_control_types.F.

ga_ncells

integer cp_control_types::semi_empirical_control_type::ga_ncells = 0

Definition at line 180 of file cp_control_types.F.

delta

real(kind=dp) cp_control_types::semi_empirical_control_type::delta = 0.0_dp

Definition at line 181 of file cp_control_types.F.

dispersion

logical cp_control_types::semi_empirical_control_type::dispersion = .FALSE.

Definition at line 183 of file cp_control_types.F.

rcdisp

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

Definition at line 184 of file cp_control_types.F.

epscn

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

Definition at line 185 of file cp_control_types.F.

sd3

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

Definition at line 186 of file cp_control_types.F.

dispersion_parameter_file

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

Definition at line 187 of file cp_control_types.F.

cutoff_lrc

real(kind=dp) cp_control_types::semi_empirical_control_type::cutoff_lrc = 0.0_dp

Definition at line 189 of file cp_control_types.F.

taper_lrc

real(kind=dp) cp_control_types::semi_empirical_control_type::taper_lrc = 0.0_dp

Definition at line 189 of file cp_control_types.F.

range_lrc

real(kind=dp) cp_control_types::semi_empirical_control_type::range_lrc = 0.0_dp

Definition at line 189 of file cp_control_types.F.

cutoff_cou

real(kind=dp) cp_control_types::semi_empirical_control_type::cutoff_cou = 0.0_dp

Definition at line 190 of file cp_control_types.F.

taper_cou

real(kind=dp) cp_control_types::semi_empirical_control_type::taper_cou = 0.0_dp

Definition at line 190 of file cp_control_types.F.

range_cou

real(kind=dp) cp_control_types::semi_empirical_control_type::range_cou = 0.0_dp

Definition at line 190 of file cp_control_types.F.

cutoff_exc

real(kind=dp) cp_control_types::semi_empirical_control_type::cutoff_exc = 0.0_dp

Definition at line 191 of file cp_control_types.F.

taper_exc

real(kind=dp) cp_control_types::semi_empirical_control_type::taper_exc = 0.0_dp

Definition at line 191 of file cp_control_types.F.

range_exc

real(kind=dp) cp_control_types::semi_empirical_control_type::range_exc = 0.0_dp

Definition at line 191 of file cp_control_types.F.

taper_scr

real(kind=dp) cp_control_types::semi_empirical_control_type::taper_scr = 0.0_dp

Definition at line 192 of file cp_control_types.F.

range_scr

real(kind=dp) cp_control_types::semi_empirical_control_type::range_scr = 0.0_dp

Definition at line 192 of file cp_control_types.F.

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

• cp_control_types.F