kohn_sham Module Reference

Variables
character(256), save	calculation
	Calculation mode. More...
integer, save	nbnd
	Number of bands. More...
real(8), save	ef = 0.0d0
	Fermi energy [Htr]. More...
real(8), dimension(:,:), allocatable, save	eval
	(nbnd,nk) Kohn-Sham eigenvalue (energy) More...
complex(8), dimension(:,:,:), allocatable, save	evec
	(g_wfnpw,nbnd,nk) Kohn-Sham eigenvector (orbital) More...

Variable Documentation

calculation

character(256), save kohn_sham::calculation

Calculation mode.

Definition at line 27 of file kohn_sham.F90.

  character(256),save :: &
  & calculation !< Calculation mode

Referenced by scf::kohn_sham_eq(), lobpcg::lobpcg_main(), pwdft(), and stdin::read_stdin().

nbnd

integer, save kohn_sham::nbnd

Number of bands.

Definition at line 29 of file kohn_sham.F90.

  integer,save :: &
  & nbnd !< Number of bands

Referenced by plot::band_plot(), diag_direct::direct(), plot::fermi_plot(), hamiltonian::h_psi(), scf::initialize_wf(), energy::kinetic(), scf::kohn_sham_eq(), k_point::ksum_dos(), k_point::ksum_rho(), lobpcg::lobpcg_main(), pwdft(), pp::read_pp(), and stdin::read_stdin().

ef

real(8), save kohn_sham::ef = 0.0d0

Fermi energy [Htr].

Definition at line 31 of file kohn_sham.F90.

  real(8),save :: &
  & ef = 0.0d0 !< Fermi energy [Htr]

Referenced by plot::band_plot(), plot::fermi_plot(), energy::kinetic(), k_point::ksum_dos(), k_point::ksum_rho(), and pwdft().

eval

real(8), dimension(:,:), allocatable, save kohn_sham::eval

(nbnd,nk) Kohn-Sham eigenvalue (energy)

Definition at line 33 of file kohn_sham.F90.

  real(8),allocatable,save :: &
  & eval(:,:) !< (nbnd,nk) Kohn-Sham eigenvalue (energy)  

Referenced by plot::band_plot(), plot::fermi_plot(), energy::kinetic(), scf::kohn_sham_eq(), k_point::ksum_dos(), k_point::ksum_rho(), and pwdft().

evec

complex(8), dimension(:,:,:), allocatable, save kohn_sham::evec

(g_wfnpw,nbnd,nk) Kohn-Sham eigenvector (orbital)

Definition at line 35 of file kohn_sham.F90.

  complex(8),allocatable,save :: &
  & evec(:,:,:) !< (g_wf%npw,nbnd,nk) Kohn-Sham eigenvector (orbital)

Referenced by plot::fermi_plot(), energy::kinetic(), scf::kohn_sham_eq(), k_point::ksum_rho(), and pwdft().