mirror of https://gitlab.com/QEF/q-e.git
63 lines
1.7 KiB
Fortran
63 lines
1.7 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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!-----------------------------------------------------------------------
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subroutine hinit1
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!-----------------------------------------------------------------------
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! Atomic configuration dependent hamiltonian initialization
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!
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USE basis, ONLY: nat, ntyp, ityp, tau, startingconfig
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USE cell_base, ONLY: at, bg, omega, tpiba2
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USE cellmd, ONLY: lmovecell
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USE gvect, ONLY: nr1, nr2, nr3, nrxx, ngm, g, eigts1, eigts2, eigts3
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USE gsmooth, ONLY: doublegrid
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USE ldaU, ONLY: lda_plus_u
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USE lsda_mod, ONLY: nspin
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USE scf, ONLY: vrs, vltot, vr
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USE vlocal, ONLY: strf
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USE control_flags, ONLY: order
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!
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implicit none
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! update the potential
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!
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call update_pot
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!
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! initialize structure factor array if it has not already been calculat
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! update_pot ( this is done if order > 0 )
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!
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if (order.eq.0) then
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if (lmovecell) call scale_h
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call struc_fact (nat, tau, ntyp, ityp, ngm, g, bg, nr1, nr2, &
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nr3, strf, eigts1, eigts2, eigts3)
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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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endif
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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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! define the total local potential (external+scf)
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!
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call set_vrs (vrs, vltot, vr, nrxx, nspin, doublegrid)
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!
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! update the D matrix
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!
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call newd
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!
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! and recalculate the products of the S with the atomic wfcs used in LDA+U
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! calculations
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!
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if (lda_plus_u) call orthoatwfc
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return
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end subroutine hinit1
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