2003-01-20 05:58:50 +08:00
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!
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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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2003-02-08 00:04:36 +08:00
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subroutine hinit0
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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!
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! configuration-independent hamiltonian initialization
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!
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2004-01-23 23:08:03 +08:00
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USE basis, ONLY: nat, ntyp, ityp, tau, startingconfig
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2004-04-02 18:30:15 +08:00
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USE cell_base, ONLY: at, bg, omega, tpiba2
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2004-01-23 23:08:03 +08:00
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USE cellmd, ONLY: omega_old, at_old, lmovecell
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USE klist, ONLY: nks, xk
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USE gvect, ONLY: nr1, nr2, nr3, ngm, ecutwfc, ig_l2g, &
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g, eigts1, eigts2, eigts3
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USE vlocal, ONLY: strf
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USE wvfct, ONLY: npw, g2kin, igk, igk_l2g
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USE pseud, ONLY: lloc, lmax, nnl, aps, alps
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2003-11-10 02:30:08 +08:00
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USE io_files, ONLY: iunigk
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2003-01-20 05:58:50 +08:00
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implicit none
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! counter on k points
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2003-02-08 00:04:36 +08:00
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integer :: ik
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2003-01-20 05:58:50 +08:00
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!
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! calculate the local part of the pseudopotentials
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!
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2003-02-08 00:04:36 +08:00
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call init_vloc
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2003-01-20 05:58:50 +08:00
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!
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! k-point independent parameters of non-local pseudopotentials
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!
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2003-02-08 00:04:36 +08:00
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call init_us_1
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2004-01-24 22:44:20 +08:00
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call init_at_1
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2003-01-20 05:58:50 +08:00
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!
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2003-02-08 00:04:36 +08:00
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rewind (iunigk)
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do ik = 1, nks
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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if (nks.gt.1) write (iunigk) npw, igk
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2003-01-20 05:58:50 +08:00
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enddo
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!
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2003-02-08 00:04:36 +08:00
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if (lmovecell.and.startingconfig.eq.'file') then
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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! restart file and stored in the xxx_old variable should be used
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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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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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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call scale_h
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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call setlocal
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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call set_rhoc
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2003-01-20 05:58:50 +08:00
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!
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2003-02-08 00:04:36 +08:00
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return
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2003-01-20 05:58:50 +08:00
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end subroutine hinit0
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