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