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Data Fields
external_potential_types::gth_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 = ["Goedecker-Teter-Hutter pseudopotential", "Goedecker et al., PRB 54, 1703 (1996) ", "Hartwigsen et al., PRB 58, 3641 (1998)", "Krack, TCA 114, 145 (2005) "]
 
real(kind=dp) alpha_core_charge = 0.0_dp
 
real(kind=dp) alpha_ppl = 0.0_dp
 
real(kind=dp) ccore_charge = 0.0_dp
 
real(kind=dp) cerf_ppl = 0.0_dp
 
real(kind=dp) zeff = 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
 
real(kind=dp) zeff_correction = 0.0_dp
 
integer lppnl = 0
 
integer lprj_ppnl_max = 0
 
integer nexp_ppl = 0
 
integer nppnl = 0
 
integer nprj_ppnl_max = 0
 
integer z = 0
 
real(kind=dp), dimension(:), pointer alpha_ppnl => NULL()
 
real(kind=dp), dimension(:), pointer cexp_ppl => NULL()
 
integer, dimension(:), pointer elec_conf => NULL()
 
integer, dimension(:), pointer nprj_ppnl => NULL()
 
real(kind=dp), dimension(:, :), pointer cprj => NULL()
 
real(kind=dp), dimension(:, :), pointer cprj_ppnl => NULL()
 
real(kind=dp), dimension(:, :), pointer vprj_ppnl => NULL()
 
real(kind=dp), dimension(:, :), pointer wprj_ppnl => NULL()
 
real(kind=dp), dimension(:, :, :), pointer hprj_ppnl => NULL()
 
real(kind=dp), dimension(:, :, :), pointer kprj_ppnl => NULL()
 
logical soc = .FALSE.
 
logical nlcc = .FALSE.
 
integer nexp_nlcc = 0
 
real(kind=dp), dimension(:), pointer alpha_nlcc => NULL()
 
integer, dimension(:), pointer nct_nlcc => NULL()
 
real(kind=dp), dimension(:, :), pointer cval_nlcc => NULL()
 
logical lsdpot = .FALSE.
 
integer nexp_lsd = 0
 
real(kind=dp), dimension(:), pointer alpha_lsd => NULL()
 
integer, dimension(:), pointer nct_lsd => NULL()
 
real(kind=dp), dimension(:, :), pointer cval_lsd => NULL()
 
logical lpotextended = .FALSE.
 
integer nexp_lpot = 0
 
real(kind=dp), dimension(:), pointer alpha_lpot => NULL()
 
integer, dimension(:), pointer nct_lpot => NULL()
 
real(kind=dp), dimension(:, :), pointer cval_lpot => NULL()
 

Detailed Description

Definition at line 116 of file external_potential_types.F.

Field Documentation

◆ name

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

Definition at line 117 of file external_potential_types.F.

◆ aliases

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

Definition at line 118 of file external_potential_types.F.

◆ description

character(len=default_string_length), dimension(4) external_potential_types::gth_potential_type::description = ["Goedecker-Teter-Hutter pseudopotential", "Goedecker et al., PRB 54, 1703 (1996) ", "Hartwigsen et al., PRB 58, 3641 (1998)", "Krack, TCA 114, 145 (2005) "]

Definition at line 119 of file external_potential_types.F.

◆ alpha_core_charge

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

Definition at line 124 of file external_potential_types.F.

◆ alpha_ppl

real(kind=dp) external_potential_types::gth_potential_type::alpha_ppl = 0.0_dp

Definition at line 124 of file external_potential_types.F.

◆ ccore_charge

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

Definition at line 124 of file external_potential_types.F.

◆ cerf_ppl

real(kind=dp) external_potential_types::gth_potential_type::cerf_ppl = 0.0_dp

Definition at line 124 of file external_potential_types.F.

◆ zeff

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

Definition at line 124 of file external_potential_types.F.

◆ core_charge_radius

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

Definition at line 124 of file external_potential_types.F.

◆ ppl_radius

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

Definition at line 124 of file external_potential_types.F.

◆ ppnl_radius

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

Definition at line 124 of file external_potential_types.F.

◆ zeff_correction

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

Definition at line 124 of file external_potential_types.F.

◆ lppnl

integer external_potential_types::gth_potential_type::lppnl = 0

Definition at line 133 of file external_potential_types.F.

◆ lprj_ppnl_max

integer external_potential_types::gth_potential_type::lprj_ppnl_max = 0

Definition at line 133 of file external_potential_types.F.

◆ nexp_ppl

integer external_potential_types::gth_potential_type::nexp_ppl = 0

Definition at line 133 of file external_potential_types.F.

◆ nppnl

integer external_potential_types::gth_potential_type::nppnl = 0

Definition at line 133 of file external_potential_types.F.

◆ nprj_ppnl_max

integer external_potential_types::gth_potential_type::nprj_ppnl_max = 0

Definition at line 133 of file external_potential_types.F.

◆ z

integer external_potential_types::gth_potential_type::z = 0

Definition at line 133 of file external_potential_types.F.

◆ alpha_ppnl

real(kind=dp), dimension(:), pointer external_potential_types::gth_potential_type::alpha_ppnl => NULL()

Definition at line 138 of file external_potential_types.F.

◆ cexp_ppl

real(kind=dp), dimension(:), pointer external_potential_types::gth_potential_type::cexp_ppl => NULL()

Definition at line 138 of file external_potential_types.F.

◆ elec_conf

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

Definition at line 140 of file external_potential_types.F.

◆ nprj_ppnl

integer, dimension(:), pointer external_potential_types::gth_potential_type::nprj_ppnl => NULL()

Definition at line 142 of file external_potential_types.F.

◆ cprj

real(kind=dp), dimension(:, :), pointer external_potential_types::gth_potential_type::cprj => NULL()

Definition at line 143 of file external_potential_types.F.

◆ cprj_ppnl

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

Definition at line 143 of file external_potential_types.F.

◆ vprj_ppnl

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

Definition at line 143 of file external_potential_types.F.

◆ wprj_ppnl

real(kind=dp), dimension(:, :), pointer external_potential_types::gth_potential_type::wprj_ppnl => NULL()

Definition at line 143 of file external_potential_types.F.

◆ hprj_ppnl

real(kind=dp), dimension(:, :, :), pointer external_potential_types::gth_potential_type::hprj_ppnl => NULL()

Definition at line 147 of file external_potential_types.F.

◆ kprj_ppnl

real(kind=dp), dimension(:, :, :), pointer external_potential_types::gth_potential_type::kprj_ppnl => NULL()

Definition at line 147 of file external_potential_types.F.

◆ soc

logical external_potential_types::gth_potential_type::soc = .FALSE.

Definition at line 151 of file external_potential_types.F.

◆ nlcc

logical external_potential_types::gth_potential_type::nlcc = .FALSE.

Definition at line 153 of file external_potential_types.F.

◆ nexp_nlcc

integer external_potential_types::gth_potential_type::nexp_nlcc = 0

Definition at line 154 of file external_potential_types.F.

◆ alpha_nlcc

real(kind=dp), dimension(:), pointer external_potential_types::gth_potential_type::alpha_nlcc => NULL()

Definition at line 155 of file external_potential_types.F.

◆ nct_nlcc

integer, dimension(:), pointer external_potential_types::gth_potential_type::nct_nlcc => NULL()

Definition at line 156 of file external_potential_types.F.

◆ cval_nlcc

real(kind=dp), dimension(:, :), pointer external_potential_types::gth_potential_type::cval_nlcc => NULL()

Definition at line 157 of file external_potential_types.F.

◆ lsdpot

logical external_potential_types::gth_potential_type::lsdpot = .FALSE.

Definition at line 159 of file external_potential_types.F.

◆ nexp_lsd

integer external_potential_types::gth_potential_type::nexp_lsd = 0

Definition at line 160 of file external_potential_types.F.

◆ alpha_lsd

real(kind=dp), dimension(:), pointer external_potential_types::gth_potential_type::alpha_lsd => NULL()

Definition at line 161 of file external_potential_types.F.

◆ nct_lsd

integer, dimension(:), pointer external_potential_types::gth_potential_type::nct_lsd => NULL()

Definition at line 162 of file external_potential_types.F.

◆ cval_lsd

real(kind=dp), dimension(:, :), pointer external_potential_types::gth_potential_type::cval_lsd => NULL()

Definition at line 163 of file external_potential_types.F.

◆ lpotextended

logical external_potential_types::gth_potential_type::lpotextended = .FALSE.

Definition at line 165 of file external_potential_types.F.

◆ nexp_lpot

integer external_potential_types::gth_potential_type::nexp_lpot = 0

Definition at line 166 of file external_potential_types.F.

◆ alpha_lpot

real(kind=dp), dimension(:), pointer external_potential_types::gth_potential_type::alpha_lpot => NULL()

Definition at line 167 of file external_potential_types.F.

◆ nct_lpot

integer, dimension(:), pointer external_potential_types::gth_potential_type::nct_lpot => NULL()

Definition at line 168 of file external_potential_types.F.

◆ cval_lpot

real(kind=dp), dimension(:, :), pointer external_potential_types::gth_potential_type::cval_lpot => NULL()

Definition at line 169 of file external_potential_types.F.

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