atm_spec Module Reference

Data Types
type	atm_t
type	spec_t

Variables
integer, save	nat
	Number of atoms. More...
integer, save	ntyp
	Number of species (elements) More...
real(8), save	vcell
	Unit cell volume [Bohr^3]. More...
real(8), save	nelec
	Number of electrons per u.c. More...
real(8), dimension(3, 3), save	avec
	Unit lattice vector [Bohr]. More...
real(8), dimension(3, 3), save	bvec
	Unit reciplocal lattice vector [Bohr^-1]. More...
type(atm_t), dimension(:), allocatable, save	atm
	(nat) Atom More...
type(spec_t), dimension(:), allocatable, save	spec
	(ntyp) Species More...

Variable Documentation

nat

integer, save atm_spec::nat

Number of atoms.

Definition at line 47 of file atm_spec.F90.

  integer,save :: &
  & nat, &  !< Number of atoms
  & ntyp !< Number of species (elements)

Referenced by energy::ewald(), rho_v::generate_vps(), griddata::read_griddata(), pp::read_pp(), stdin::read_stdin(), and griddata::write_griddata().

ntyp

integer, save atm_spec::ntyp

Number of species (elements)

Definition at line 47 of file atm_spec.F90.

Referenced by rho_v::generate_vps(), pp::read_pp(), and stdin::read_stdin().

vcell

real(8), save atm_spec::vcell

Unit cell volume [Bohr^3].

Definition at line 50 of file atm_spec.F90.

  real(8),save :: &
  & Vcell, & !< Unit cell volume [Bohr^3]
  & nelec, & !< Number of electrons per u.c.
  & avec(3,3), & !< Unit lattice vector [Bohr]
  & bvec(3,3) !< Unit reciplocal lattice vector [Bohr^-1]

Referenced by energy::atomic(), energy::ewald(), fftw_wrapper::fft_g2r_w(), fftw_wrapper::fft_r2g_w(), rho_v::generate_vps(), energy::hartree(), rho_v::init_rho_v(), stdin::read_stdin(), and energy::xc().

nelec

real(8), save atm_spec::nelec

Number of electrons per u.c.

Definition at line 50 of file atm_spec.F90.

Referenced by energy::ewald(), rho_v::init_rho_v(), k_point::ksum_rho(), and pp::read_pp().

avec

real(8), dimension(3,3), save atm_spec::avec

Unit lattice vector [Bohr].

Definition at line 50 of file atm_spec.F90.

Referenced by energy::ewald(), griddata::read_griddata(), stdin::read_stdin(), gvec::setup_gvec(), and griddata::write_griddata().

bvec

real(8), dimension(3,3), save atm_spec::bvec

Unit reciplocal lattice vector [Bohr^-1].

Definition at line 50 of file atm_spec.F90.

Referenced by diag_direct::direct(), energy::ewald(), plot::fermi_plot(), rho_v::generate_vps(), hamiltonian::h_psi(), energy::hartree(), rho_v::hartree_pot(), energy::kinetic(), k_point::ksum_dos(), k_point::ksum_rho(), lobpcg::lobpcg_main(), griddata::read_griddata(), stdin::read_stdin(), and gvec::setup_gvec().

atm

type(atm_t), dimension(:), allocatable, save atm_spec::atm

(nat) Atom

Definition at line 55 of file atm_spec.F90.

  type(atm_t),allocatable,save :: &
  & atm(:) !< (nat) Atom

Referenced by energy::ewald(), rho_v::generate_vps(), griddata::read_griddata(), pp::read_pp(), stdin::read_stdin(), and griddata::write_griddata().

spec

type(spec_t), dimension(:), allocatable, save atm_spec::spec

(ntyp) Species

Definition at line 57 of file atm_spec.F90.

  type(spec_t),allocatable,save :: &
  & spec(:) !< (ntyp) Species

Referenced by energy::ewald(), rho_v::generate_vps(), pp::read_pp(), and stdin::read_stdin().