mirror of https://gitlab.com/QEF/q-e.git
106 lines
3.1 KiB
Fortran
106 lines
3.1 KiB
Fortran
!
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! Copyright (C) 2001-2005 Quantum-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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SUBROUTINE hinit0()
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!-----------------------------------------------------------------------
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!
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! ... hamiltonian initialization:
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! ... atomic position independent initialization for nonlocal PP,
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! ... structure factors, local potential, core charge
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!
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USE ions_base, ONLY : nat, nsp, ityp, tau
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USE basis, ONLY : startingconfig
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USE cell_base, ONLY : at, bg, omega, tpiba2
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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
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USE io_files, ONLY : iunigk
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USE realus, ONLY : qpointlist,betapointlist,init_realspace_vars,real_space
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USE control_flags, ONLY : tqr
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USE io_global, ONLY : stdout
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!
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IMPLICIT NONE
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!
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INTEGER :: ik
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! counter on k points
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!
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! ... calculate the Fourier coefficients of the local part of the PP
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!
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CALL init_vloc()
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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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CALL init_at_1()
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!
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REWIND( iunigk )
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!
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! ... The following loop must NOT be called more than once in a run
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! ... or else there will be problems with variable-cell calculations
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!
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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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! ... if there is only one k-point npw and igk stay in memory
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!
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IF ( nks > 1 ) WRITE( iunigk ) igk
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!
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END DO
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!
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IF ( lmovecell .AND. startingconfig == 'file' ) THEN
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!
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! ... If lmovecell and restart are both true the cell shape is read from
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! ... the restart file and stored. The xxx_old variables are used instead
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! ... of the current (read from input) ones.
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! ... xxx and xxx_old are swapped, the atomic positions rescaled and
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! ... the hamiltonian scaled.
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!
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CALL cryst_to_cart( nat, tau, bg, - 1 )
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!
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CALL dswap( 9, at, 1, at_old, 1 )
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CALL dswap( 1, omega, 1, omega_old, 1 )
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!
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CALL cryst_to_cart( nat, tau, at, + 1 )
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!
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CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
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CALL scale_h()
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!
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END IF
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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, nsp, ityp, ngm, g, bg, &
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nr1, nr2, nr3, 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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IF ( tqr ) CALL qpointlist()
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IF (real_space ) then
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!call qpointlist()
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call betapointlist()
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call init_realspace_vars()
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write(stdout,'(5X,"Real space initialisation completed")')
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endif
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!
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RETURN
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!
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END SUBROUTINE hinit0
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