mirror of https://gitlab.com/QEF/q-e.git
79 lines
2.2 KiB
Fortran
79 lines
2.2 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF 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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subroutine hinit0
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!-----------------------------------------------------------------------
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!
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! configuration-independent hamiltonian initialization
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!
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use pwcom
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USE io_files, ONLY: iunigk
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implicit none
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! counter on k points
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integer :: ik
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!
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! calculate the local part of the pseudopotentials
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!
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call init_vloc
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!
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! bring analytic potentials into numerical form on a radial mesh
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!
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call convert_to_num (ntyp, numeric, ndm, mesh, r, lmaxx, lmax, &
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lloc, nnl, aps, alps, vnl)
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!
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! k-point independent parameters of non-local pseudopotentials
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!
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call init_us_1
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!
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rewind (iunigk)
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do ik = 1, nks
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!
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! g2kin is used here as work space
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!
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call gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
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!
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call gk_l2gmap (ngm, ig_l2g(1), npw, igk, igk_l2g(1,ik) )
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!
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! if there is only one k-point npw and igk stay in memory
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!
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if (nks.gt.1) write (iunigk) npw, igk
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enddo
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!
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if (lmovecell.and.startingconfig.eq.'file') then
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!
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! if lmovecell and restart are both true the cell shape read from the
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! restart file and stored in the xxx_old variable should be used
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! instead of the current (read from input) ones.
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! swap them, rescale the atomic positions and scale the hamiltonian
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!
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call cryst_to_cart (nat, tau, bg, - 1)
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call swap (9, at, at_old)
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call swap (1, omega, omega_old)
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call cryst_to_cart (nat, tau, at, + 1)
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call recips (at (1, 1), at (1, 2), at (1, 3), &
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bg (1, 1), bg (1, 2), bg (1, 3) )
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call scale_h
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endif
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!
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! initialize the structure factor
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!
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call struc_fact (nat, tau, ntyp, ityp, ngm, g, bg, nr1, nr2, nr3, &
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strf, eigts1, eigts2, eigts3)
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!
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! calculate the total local potential
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!
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call setlocal
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!
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! calculate the core charge (if any) for the nonlinear core correction
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!
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call set_rhoc
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!
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return
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end subroutine hinit0
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