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Data Fields
external_potential_types::sgp_potential_type Type Reference

Data Fields

character(len=default_string_length) name = ""
 
character(len=default_string_length) aliases = ""
 
character(len=default_string_length), dimension(4) description = ["Separable Gaussian pseudopotential ", "M. Pelissier, N. Komiha, J.P. Daudey, JCC, 9, 298 (1988)", "create from ", " "]
 
integer z = 0
 
real(kind=dp) zeff = 0.0_dp
 
real(kind=dp) zeff_correction = 0.0_dp
 
real(kind=dp) alpha_core_charge = 0.0_dp
 
real(kind=dp) ccore_charge = 0.0_dp
 
real(kind=dp) core_charge_radius = 0.0_dp
 
real(kind=dp) ppl_radius = 0.0_dp
 
real(kind=dp) ppnl_radius = 0.0_dp
 
integer, dimension(:), pointer elec_conf => NULL()
 
logical ecp_local = .FALSE.
 
integer n_local = 0
 
real(kind=dp), dimension(:), pointer a_local => Null()
 
real(kind=dp), dimension(:), pointer c_local => Null()
 
integer nloc = 0
 
integer, dimension(1:10) nrloc = 0
 
real(dp), dimension(1:10) aloc = 0.0_dp
 
real(dp), dimension(1:10) bloc = 0.0_dp
 
logical ecp_semi_local = .FALSE.
 
integer sl_lmax = 0
 
integer, dimension(0:10) npot = 0
 
integer, dimension(1:15, 0:10) nrpot = 0
 
real(dp), dimension(1:15, 0:10) apot = 0.0_dp
 
real(dp), dimension(1:15, 0:10) bpot = 0.0_dp
 
integer n_nonlocal = 0
 
integer nppnl = 0
 
integer lmax = -1
 
logical, dimension(0:5) is_nonlocal = .FALSE.
 
real(kind=dp), dimension(:), pointer a_nonlocal => Null()
 
real(kind=dp), dimension(:, :), pointer h_nonlocal => Null()
 
real(kind=dp), dimension(:, :, :), pointer c_nonlocal => Null()
 
real(kind=dp), dimension(:, :), pointer cprj_ppnl => NULL()
 
real(kind=dp), dimension(:), pointer vprj_ppnl => NULL()
 
logical has_nlcc = .FALSE.
 
integer n_nlcc = 0
 
real(kind=dp), dimension(:), pointer a_nlcc => Null()
 
real(kind=dp), dimension(:), pointer c_nlcc => Null()
 

Detailed Description

Definition at line 172 of file external_potential_types.F.

Field Documentation

◆ name

character(len=default_string_length) external_potential_types::sgp_potential_type::name = ""

Definition at line 173 of file external_potential_types.F.

◆ aliases

character(len=default_string_length) external_potential_types::sgp_potential_type::aliases = ""

Definition at line 174 of file external_potential_types.F.

◆ description

character(len=default_string_length), dimension(4) external_potential_types::sgp_potential_type::description = ["Separable Gaussian pseudopotential ", "M. Pelissier, N. Komiha, J.P. Daudey, JCC, 9, 298 (1988)", "create from ", " "]

Definition at line 175 of file external_potential_types.F.

◆ z

integer external_potential_types::sgp_potential_type::z = 0

Definition at line 181 of file external_potential_types.F.

◆ zeff

real(kind=dp) external_potential_types::sgp_potential_type::zeff = 0.0_dp

Definition at line 182 of file external_potential_types.F.

◆ zeff_correction

real(kind=dp) external_potential_types::sgp_potential_type::zeff_correction = 0.0_dp

Definition at line 182 of file external_potential_types.F.

◆ alpha_core_charge

real(kind=dp) external_potential_types::sgp_potential_type::alpha_core_charge = 0.0_dp

Definition at line 184 of file external_potential_types.F.

◆ ccore_charge

real(kind=dp) external_potential_types::sgp_potential_type::ccore_charge = 0.0_dp

Definition at line 184 of file external_potential_types.F.

◆ core_charge_radius

real(kind=dp) external_potential_types::sgp_potential_type::core_charge_radius = 0.0_dp

Definition at line 184 of file external_potential_types.F.

◆ ppl_radius

real(kind=dp) external_potential_types::sgp_potential_type::ppl_radius = 0.0_dp

Definition at line 187 of file external_potential_types.F.

◆ ppnl_radius

real(kind=dp) external_potential_types::sgp_potential_type::ppnl_radius = 0.0_dp

Definition at line 187 of file external_potential_types.F.

◆ elec_conf

integer, dimension(:), pointer external_potential_types::sgp_potential_type::elec_conf => NULL()

Definition at line 188 of file external_potential_types.F.

◆ ecp_local

logical external_potential_types::sgp_potential_type::ecp_local = .FALSE.

Definition at line 190 of file external_potential_types.F.

◆ n_local

integer external_potential_types::sgp_potential_type::n_local = 0

Definition at line 191 of file external_potential_types.F.

◆ a_local

real(kind=dp), dimension(:), pointer external_potential_types::sgp_potential_type::a_local => Null()

Definition at line 192 of file external_potential_types.F.

◆ c_local

real(kind=dp), dimension(:), pointer external_potential_types::sgp_potential_type::c_local => Null()

Definition at line 193 of file external_potential_types.F.

◆ nloc

integer external_potential_types::sgp_potential_type::nloc = 0

Definition at line 195 of file external_potential_types.F.

◆ nrloc

integer, dimension(1:10) external_potential_types::sgp_potential_type::nrloc = 0

Definition at line 196 of file external_potential_types.F.

◆ aloc

real(dp), dimension(1:10) external_potential_types::sgp_potential_type::aloc = 0.0_dp

Definition at line 197 of file external_potential_types.F.

◆ bloc

real(dp), dimension(1:10) external_potential_types::sgp_potential_type::bloc = 0.0_dp

Definition at line 198 of file external_potential_types.F.

◆ ecp_semi_local

logical external_potential_types::sgp_potential_type::ecp_semi_local = .FALSE.

Definition at line 200 of file external_potential_types.F.

◆ sl_lmax

integer external_potential_types::sgp_potential_type::sl_lmax = 0

Definition at line 201 of file external_potential_types.F.

◆ npot

integer, dimension(0:10) external_potential_types::sgp_potential_type::npot = 0

Definition at line 202 of file external_potential_types.F.

◆ nrpot

integer, dimension(1:15, 0:10) external_potential_types::sgp_potential_type::nrpot = 0

Definition at line 203 of file external_potential_types.F.

◆ apot

real(dp), dimension(1:15, 0:10) external_potential_types::sgp_potential_type::apot = 0.0_dp

Definition at line 204 of file external_potential_types.F.

◆ bpot

real(dp), dimension(1:15, 0:10) external_potential_types::sgp_potential_type::bpot = 0.0_dp

Definition at line 205 of file external_potential_types.F.

◆ n_nonlocal

integer external_potential_types::sgp_potential_type::n_nonlocal = 0

Definition at line 207 of file external_potential_types.F.

◆ nppnl

integer external_potential_types::sgp_potential_type::nppnl = 0

Definition at line 208 of file external_potential_types.F.

◆ lmax

integer external_potential_types::sgp_potential_type::lmax = -1

Definition at line 209 of file external_potential_types.F.

◆ is_nonlocal

logical, dimension(0:5) external_potential_types::sgp_potential_type::is_nonlocal = .FALSE.

Definition at line 210 of file external_potential_types.F.

◆ a_nonlocal

real(kind=dp), dimension(:), pointer external_potential_types::sgp_potential_type::a_nonlocal => Null()

Definition at line 211 of file external_potential_types.F.

◆ h_nonlocal

real(kind=dp), dimension(:, :), pointer external_potential_types::sgp_potential_type::h_nonlocal => Null()

Definition at line 212 of file external_potential_types.F.

◆ c_nonlocal

real(kind=dp), dimension(:, :, :), pointer external_potential_types::sgp_potential_type::c_nonlocal => Null()

Definition at line 213 of file external_potential_types.F.

◆ cprj_ppnl

real(kind=dp), dimension(:, :), pointer external_potential_types::sgp_potential_type::cprj_ppnl => NULL()

Definition at line 214 of file external_potential_types.F.

◆ vprj_ppnl

real(kind=dp), dimension(:), pointer external_potential_types::sgp_potential_type::vprj_ppnl => NULL()

Definition at line 215 of file external_potential_types.F.

◆ has_nlcc

logical external_potential_types::sgp_potential_type::has_nlcc = .FALSE.

Definition at line 217 of file external_potential_types.F.

◆ n_nlcc

integer external_potential_types::sgp_potential_type::n_nlcc = 0

Definition at line 218 of file external_potential_types.F.

◆ a_nlcc

real(kind=dp), dimension(:), pointer external_potential_types::sgp_potential_type::a_nlcc => Null()

Definition at line 219 of file external_potential_types.F.

◆ c_nlcc

real(kind=dp), dimension(:), pointer external_potential_types::sgp_potential_type::c_nlcc => Null()

Definition at line 220 of file external_potential_types.F.

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