! ! Copyright (C) 2004-2007 Quantm-Espresso group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------- program ld1 !--------------------------------------------------------------- ! ! atomic self-consistent local-density program ! atomic rydberg units are used : e^2=2, m=1/2, hbar=1 ! psi(r) = rR(r), where R(r) is the radial part of the wfct ! rho(r) = psi(r)^2 => rho(r) = (true charge density)*(4\pi r^2) ! The same applies to the core charge !--------------------------------------------------------------- ! USE global_version, ONLY : version_number USE io_files, ONLY : nd_nmbr USE mp, ONLY : mp_barrier, mp_end USE ld1inc, ONLY : iswitch, write_coulomb ! implicit none character :: day*9, hour*9 CHARACTER (LEN=9) :: code = 'LD1' ! ! write initialization information ! call startup( nd_nmbr, code, version_number ) ! ! read input, possible pseudopotential and set the main variables ! call ld1_readin ( ) call ld1_setup ( ) ! ! three possible working mode: ! if (iswitch.eq.1) then ! ! all-electron calculation ! call all_electron(.true.,1) if ( write_coulomb ) call write_ae_pseudo ( ) ! elseif (iswitch.eq.2) then ! ! pseudopotential test ! call run_test ( ) call ld1_writeout ( ) ! elseif (iswitch.eq.3) then ! ! pseudopotential generation and test ! call all_electron(.false.,1) call gener_pseudo ( ) call run_test ( ) call ld1_writeout ( ) ! else call errore('ld1','iswitch not implemented',1) endif call mp_barrier() call mp_end() end program ld1 !