pwdft
0.1
PW-DFT code for education
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Functions/Subroutines | |
subroutine | init_rho_v () |
Initialize rho, Vps, Vks. More... | |
subroutine | generate_vps () |
Pseudopotential Vps is computed. More... | |
subroutine | hartree_pot (Vloc) |
Add Hartree potential. More... | |
subroutine | xc_pot (Vloc) |
Add XC potential (LDA) More... | |
Variables | |
real(8), dimension(:), allocatable | vks |
(g_rhnr) Kohn-Sham potential [Htr] More... | |
real(8), dimension(:), allocatable | vps |
(g_rhnr) Pseudopotential [Htr] More... | |
real(8), dimension(:), allocatable | rho |
(g_rhnr) Charge density More... | |
subroutine rho_v::init_rho_v |
Initialize rho, Vps, Vks.
Definition at line 37 of file rho_v.F90.
References gvec::g_rh, generate_vps(), hartree_pot(), atm_spec::nelec, rho, atm_spec::vcell, vks, vps, and xc_pot().
Referenced by pwdft().
subroutine rho_v::generate_vps |
Pseudopotential Vps is computed.
Definition at line 55 of file rho_v.F90.
References atm_spec::atm, atm_spec::bvec, fftw_wrapper::fft_g2r(), gvec::g_rh, atm_spec::nat, atm_spec::ntyp, constant::pi, atm_spec::spec, atm_spec::vcell, and vps.
Referenced by init_rho_v().
subroutine rho_v::hartree_pot | ( | real(8), dimension(g_rh%nr), intent(inout) | Vloc | ) |
Add Hartree potential.
Definition at line 143 of file rho_v.F90.
References atm_spec::bvec, fftw_wrapper::fft_g2r(), fftw_wrapper::fft_r2g(), gvec::g_rh, constant::pi, and rho.
Referenced by init_rho_v(), and scf::kohn_sham_eq().
subroutine rho_v::xc_pot | ( | real(8), dimension(g_rh%nr), intent(inout) | Vloc | ) |
Add XC potential (LDA)
Definition at line 175 of file rho_v.F90.
References gvec::g_rh, constant::pi, and rho.
Referenced by init_rho_v(), and scf::kohn_sham_eq().
real(8), dimension(:), allocatable rho_v::vks |
(g_rhnr) Kohn-Sham potential [Htr]
Definition at line 27 of file rho_v.F90.
Referenced by diag_direct::direct(), hamiltonian::h_psi(), init_rho_v(), scf::kohn_sham_eq(), pwdft(), and scf::scf_loop().
real(8), dimension(:), allocatable rho_v::vps |
(g_rhnr) Pseudopotential [Htr]
Definition at line 27 of file rho_v.F90.
Referenced by energy::atomic(), generate_vps(), init_rho_v(), and scf::kohn_sham_eq().
real(8), dimension(:), allocatable rho_v::rho |
(g_rhnr) Charge density
Definition at line 27 of file rho_v.F90.
Referenced by energy::atomic(), energy::hartree(), hartree_pot(), init_rho_v(), k_point::ksum_rho(), energy::xc(), and xc_pot().