(git:6a2e663)
Data Fields
atom_upf::atom_upfpot_type Type Reference

Data Fields

character(len=2) symbol = ""
 
character(len=default_string_length) pname = ""
 
integer, dimension(0:lmat) econf = 0
 
real(dp) zion = 0.0_dp
 
character(len=default_string_length) version = ""
 
character(len=default_string_length) filename = ""
 
integer maxinfo = 100
 
character(len=default_string_length), dimension(100) info = ""
 
character(len=default_string_length) generated = ""
 
character(len=default_string_length) author = ""
 
character(len=default_string_length) date = ""
 
character(len=default_string_length) comment = ""
 
character(len=4) pseudo_type = ""
 
character(len=15) relativistic = ""
 
character(len=default_string_length) functional = ""
 
logical is_ultrasoft = .FALSE.
 
logical is_paw = .FALSE.
 
logical is_coulomb = .FALSE.
 
logical has_so = .FALSE.
 
logical has_wfc = .FALSE.
 
logical has_gipaw = .FALSE.
 
logical paw_as_gipaw = .FALSE.
 
logical core_correction = .FALSE.
 
real(dp) total_psenergy = 0.0_dp
 
real(dp) wfc_cutoff = 0.0_dp
 
real(dp) rho_cutoff = 0.0_dp
 
integer l_max = -100
 
integer l_max_rho = -1
 
integer l_local = -1
 
integer mesh_size = -1
 
integer number_of_wfc = -1
 
integer number_of_proj = -1
 
real(dp) dx = 0.0_dp
 
real(dp) xmin = 0.0_dp
 
real(dp) rmax = 0.0_dp
 
real(dp) zmesh = 0.0_dp
 
real(dp), dimension(:), allocatable r
 
real(dp), dimension(:), allocatable rab
 
real(dp), dimension(:), allocatable rho_nlcc
 
real(dp), dimension(:), allocatable vlocal
 
real(dp), dimension(:, :), allocatable dion
 
real(dp), dimension(:, :), allocatable beta
 
integer, dimension(:), allocatable lbeta
 
real(dp), dimension(:, :), allocatable vsemi
 

Detailed Description

Definition at line 32 of file atom_upf.F.

Field Documentation

◆ symbol

character(len=2) atom_upf::atom_upfpot_type::symbol = ""

Definition at line 33 of file atom_upf.F.

◆ pname

character(len=default_string_length) atom_upf::atom_upfpot_type::pname = ""

Definition at line 34 of file atom_upf.F.

◆ econf

integer, dimension(0:lmat) atom_upf::atom_upfpot_type::econf = 0

Definition at line 35 of file atom_upf.F.

◆ zion

real(dp) atom_upf::atom_upfpot_type::zion = 0.0_dp

Definition at line 36 of file atom_upf.F.

◆ version

character(len=default_string_length) atom_upf::atom_upfpot_type::version = ""

Definition at line 37 of file atom_upf.F.

◆ filename

character(len=default_string_length) atom_upf::atom_upfpot_type::filename = ""

Definition at line 38 of file atom_upf.F.

◆ maxinfo

integer atom_upf::atom_upfpot_type::maxinfo = 100

Definition at line 40 of file atom_upf.F.

◆ info

character(len=default_string_length), dimension(100) atom_upf::atom_upfpot_type::info = ""

Definition at line 41 of file atom_upf.F.

◆ generated

character(len=default_string_length) atom_upf::atom_upfpot_type::generated = ""

Definition at line 44 of file atom_upf.F.

◆ author

character(len=default_string_length) atom_upf::atom_upfpot_type::author = ""

Definition at line 45 of file atom_upf.F.

◆ date

character(len=default_string_length) atom_upf::atom_upfpot_type::date = ""

Definition at line 46 of file atom_upf.F.

◆ comment

character(len=default_string_length) atom_upf::atom_upfpot_type::comment = ""

Definition at line 47 of file atom_upf.F.

◆ pseudo_type

character(len=4) atom_upf::atom_upfpot_type::pseudo_type = ""

Definition at line 48 of file atom_upf.F.

◆ relativistic

character(len=15) atom_upf::atom_upfpot_type::relativistic = ""

Definition at line 49 of file atom_upf.F.

◆ functional

character(len=default_string_length) atom_upf::atom_upfpot_type::functional = ""

Definition at line 50 of file atom_upf.F.

◆ is_ultrasoft

logical atom_upf::atom_upfpot_type::is_ultrasoft = .FALSE.

Definition at line 51 of file atom_upf.F.

◆ is_paw

logical atom_upf::atom_upfpot_type::is_paw = .FALSE.

Definition at line 52 of file atom_upf.F.

◆ is_coulomb

logical atom_upf::atom_upfpot_type::is_coulomb = .FALSE.

Definition at line 53 of file atom_upf.F.

◆ has_so

logical atom_upf::atom_upfpot_type::has_so = .FALSE.

Definition at line 54 of file atom_upf.F.

◆ has_wfc

logical atom_upf::atom_upfpot_type::has_wfc = .FALSE.

Definition at line 55 of file atom_upf.F.

◆ has_gipaw

logical atom_upf::atom_upfpot_type::has_gipaw = .FALSE.

Definition at line 56 of file atom_upf.F.

◆ paw_as_gipaw

logical atom_upf::atom_upfpot_type::paw_as_gipaw = .FALSE.

Definition at line 57 of file atom_upf.F.

◆ core_correction

logical atom_upf::atom_upfpot_type::core_correction = .FALSE.

Definition at line 58 of file atom_upf.F.

◆ total_psenergy

real(dp) atom_upf::atom_upfpot_type::total_psenergy = 0.0_dp

Definition at line 59 of file atom_upf.F.

◆ wfc_cutoff

real(dp) atom_upf::atom_upfpot_type::wfc_cutoff = 0.0_dp

Definition at line 60 of file atom_upf.F.

◆ rho_cutoff

real(dp) atom_upf::atom_upfpot_type::rho_cutoff = 0.0_dp

Definition at line 61 of file atom_upf.F.

◆ l_max

integer atom_upf::atom_upfpot_type::l_max = -100

Definition at line 62 of file atom_upf.F.

◆ l_max_rho

integer atom_upf::atom_upfpot_type::l_max_rho = -1

Definition at line 63 of file atom_upf.F.

◆ l_local

integer atom_upf::atom_upfpot_type::l_local = -1

Definition at line 64 of file atom_upf.F.

◆ mesh_size

integer atom_upf::atom_upfpot_type::mesh_size = -1

Definition at line 65 of file atom_upf.F.

◆ number_of_wfc

integer atom_upf::atom_upfpot_type::number_of_wfc = -1

Definition at line 66 of file atom_upf.F.

◆ number_of_proj

integer atom_upf::atom_upfpot_type::number_of_proj = -1

Definition at line 67 of file atom_upf.F.

◆ dx

real(dp) atom_upf::atom_upfpot_type::dx = 0.0_dp

Definition at line 69 of file atom_upf.F.

◆ xmin

real(dp) atom_upf::atom_upfpot_type::xmin = 0.0_dp

Definition at line 70 of file atom_upf.F.

◆ rmax

real(dp) atom_upf::atom_upfpot_type::rmax = 0.0_dp

Definition at line 71 of file atom_upf.F.

◆ zmesh

real(dp) atom_upf::atom_upfpot_type::zmesh = 0.0_dp

Definition at line 72 of file atom_upf.F.

◆ r

real(dp), dimension(:), allocatable atom_upf::atom_upfpot_type::r

Definition at line 73 of file atom_upf.F.

◆ rab

real(dp), dimension(:), allocatable atom_upf::atom_upfpot_type::rab

Definition at line 73 of file atom_upf.F.

◆ rho_nlcc

real(dp), dimension(:), allocatable atom_upf::atom_upfpot_type::rho_nlcc

Definition at line 75 of file atom_upf.F.

◆ vlocal

real(dp), dimension(:), allocatable atom_upf::atom_upfpot_type::vlocal

Definition at line 77 of file atom_upf.F.

◆ dion

real(dp), dimension(:, :), allocatable atom_upf::atom_upfpot_type::dion

Definition at line 79 of file atom_upf.F.

◆ beta

real(dp), dimension(:, :), allocatable atom_upf::atom_upfpot_type::beta

Definition at line 80 of file atom_upf.F.

◆ lbeta

integer, dimension(:), allocatable atom_upf::atom_upfpot_type::lbeta

Definition at line 81 of file atom_upf.F.

◆ vsemi

real(dp), dimension(:, :), allocatable atom_upf::atom_upfpot_type::vsemi

Definition at line 83 of file atom_upf.F.

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