mirror of https://gitlab.com/QEF/q-e.git
392 lines
11 KiB
Fortran
392 lines
11 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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!----------------------------------------------------------------------------
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SUBROUTINE read_file_xspectra(xread_wf)
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!----------------------------------------------------------------------------
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!
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! ... This routine allocates space for all quantities already computed
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! ... in the pwscf program and reads them from the data file.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, nsp, ityp, tau, if_pos
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USE basis, ONLY : natomwfc
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USE cell_base, ONLY : tpiba2, alat,omega, at, bg, ibrav
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USE force_mod, ONLY : force
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USE klist, ONLY : nkstot, nks, xk, wk, npk
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USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
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USE wvfct, ONLY : nbnd, nbndx, et, wg, npwx
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USE symm_base, ONLY : irt, nsym, ftau, s, d1, d2, d3
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USE ktetra, ONLY : tetra, ntetra
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USE extfield, ONLY : forcefield, tefield
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USE cellmd, ONLY : cell_factor, lmovecell
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USE gvect, ONLY : gg, ecutwfc, ngm, g, nr1, nr2, nr3, nrxx,&
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nrx1, nrx2, nrx3, eigts1, eigts2, eigts3, &
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nl, gstart
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USE gsmooth, ONLY : ngms, nls, nrx1s, nr1s, nr2s, nr3s
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! USE spin_orb, ONLY : so, lspinorb ! CG
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USE spin_orb, ONLY : lspinorb
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USE scf, ONLY : rho, rho_core, rhog_core, v
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USE wavefunctions_module, ONLY : psic
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USE vlocal, ONLY : strf
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USE io_files, ONLY : tmp_dir, prefix, iunpun, nwordwfc, iunwfc
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USE buffers, ONLY : open_buffer, close_buffer
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USE uspp_param, ONLY : upf
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USE noncollin_module, ONLY : noncolin, npol
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USE mp_global, ONLY : kunit
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USE pw_restart, ONLY : pw_readfile
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USE xml_io_base, ONLY : pp_check_file
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USE uspp, ONLY : okvan, becsum
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USE paw_variables, ONLY : okpaw, ddd_PAW
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USE paw_onecenter, ONLY : paw_potential
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USE paw_init, ONLY : paw_init_onecenter, allocate_paw_internals
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USE ldaU, ONLY : eth
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USE dfunct, ONLY : newd
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!<CG>
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USE paw_gipaw, ONLY : set_paw_upf
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!</CG>
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!
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IMPLICIT NONE
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!
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INTEGER :: i, is, ik, ibnd, nb, nt, ios, isym, ierr
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REAL(DP) :: rdum(1,1), ehart, etxc, vtxc, etotefield, epaw, charge
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REAL(DP) :: sr(3,3,48)
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LOGICAL :: exst
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!<MCB>
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LOGICAL :: xread_wf
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!</MCB>
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!
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!
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! ... first we check if the file can be used for post-processing
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!
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IF ( .NOT. pp_check_file() ) &
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CALL infomsg( 'read_file', 'file ' // TRIM( tmp_dir ) // TRIM( prefix ) &
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& // '.save not guaranteed to be safe for post-processing' )
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!
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! ... here we read the variables that dimension the system
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! ... in parallel execution, only root proc reads the file
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! ... and then broadcasts the values to all other procs
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!
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! ... a reset of the internal flags is necessary because some codes call
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! ... read_file() more than once
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!
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CALL pw_readfile( 'reset', ierr )
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CALL pw_readfile( 'dim', ierr )
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!
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CALL errore( 'read_file ', 'problem reading file ' // &
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& TRIM( tmp_dir ) // TRIM( prefix ) // '.save', ierr )
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!
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! ... allocate space for atomic positions, symmetries, forces, tetrahedra
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!
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IF ( nat < 0 ) &
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CALL errore( 'read_file', 'wrong number of atoms', 1 )
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!
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! ... allocation
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!
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ALLOCATE( ityp( nat ) )
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!
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ALLOCATE( tau( 3, nat ) )
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ALLOCATE( if_pos( 3, nat ) )
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ALLOCATE( force( 3, nat ) )
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!
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IF ( tefield ) ALLOCATE( forcefield( 3, nat ) )
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!
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ALLOCATE( irt( 48, nat ) )
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ALLOCATE( tetra( 4, MAX( ntetra, 1 ) ) )
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!
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! ... here we read all the variables defining the system
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! ... in parallel execution, only root proc read the file
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! ... and then broadcast the values to all other procs
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!
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!-------------------------------------------------------------------------------
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! ... XML punch-file
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!-------------------------------------------------------------------------------
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!
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CALL set_dimensions()
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!
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! ... check whether LSDA
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!
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IF ( lsda ) THEN
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!
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nspin = 2
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npol = 1
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!
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ELSE IF ( noncolin ) THEN
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!
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nspin = 4
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npol = 2
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current_spin = 1
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!
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ELSE
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!
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nspin = 1
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npol = 1
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current_spin = 1
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!
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END IF
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!
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cell_factor = 1.D0
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lmovecell = .FALSE.
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!
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! ... allocate memory for eigenvalues and weights (read from file)
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!
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nbndx = nbnd
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ALLOCATE( et( nbnd, nkstot ) , wg( nbnd, nkstot ) )
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!
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CALL pw_readfile( 'nowave', ierr )
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!
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! ... distribute across pools k-points and related variables.
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! ... nks is defined by the following routine as the number
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! ... of k-points in the current pool
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!
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CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks )
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!
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CALL poolscatter( nbnd, nkstot, et, nks, et )
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CALL poolscatter( nbnd, nkstot, wg, nks, wg )
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!
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! ... read pseudopotentials
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!
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CALL pw_readfile( 'pseudo', ierr )
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!
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CALL readpp()
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!
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!<CG>
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DO nt = 1, nsp
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call set_paw_upf(nt, upf(nt))
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ENDDO
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!</CG>
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!
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okvan = ANY ( upf(:)%tvanp )
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okpaw = ANY ( upf(1:nsp)%tpawp )
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!
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! ... check for spin-orbit pseudopotentials
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!
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!<CG> this seems to be obsolete
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! DO nt = 1, nsp
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! !
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! so(nt) = upf(nt)%has_so
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! !
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! END DO
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!</CG>
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!
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!
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!<MCB>
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IF ( .NOT. xread_wf ) THEN
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CALL read_k_points()
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!<CG>
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nkstot=nks
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!</CG>
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CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks )
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DEALLOCATE ( et, wg )
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ALLOCATE( et( nbnd, nkstot ) , wg( nbnd, nkstot ) )
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END IF
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!</MCB>
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IF ( .NOT. lspinorb ) CALL average_pp ( nsp )
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!
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! ... allocate memory for G- and R-space fft arrays
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!
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CALL pre_init()
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CALL allocate_fft()
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CALL ggen()
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!
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! ... allocate the potential and wavefunctions
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!
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CALL allocate_locpot()
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CALL allocate_nlpot()
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IF (okpaw) THEN
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CALL allocate_paw_internals()
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CALL paw_init_onecenter()
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CALL d_matrix(d1,d2,d3)
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ENDIF
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CALL allocate_wfc()
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!
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! ... read the charge density
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!
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CALL pw_readfile( 'rho', ierr )
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!
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! ... re-calculate the local part of the pseudopotential vltot
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! ... and the core correction charge (if any) - This is done here
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! ... for compatibility with the previous version of read_file
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!
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CALL init_vloc()
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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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CALL setlocal()
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!
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CALL set_rhoc()
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!
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! ... bring rho to G-space
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!
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DO is = 1, nspin
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!
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psic(:) = rho%of_r(:,is)
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!
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CALL cft3( psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1 )
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!
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rho%of_g(:,is) = psic(nl(:))
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!
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END DO
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!
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! ... recalculate the potential
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!
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CALL v_of_rho( rho, rho_core, rhog_core, &
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ehart, etxc, vtxc, eth, etotefield, charge, v )
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!
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! ... reads the wavefunctions and writes them in 'distributed' form
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! ... to unit iunwfc (for compatibility)
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!
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!<MCB>
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if(xread_wf) then
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nwordwfc = nbnd*npwx*npol
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!
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CALL open_buffer ( iunwfc, 'wfc', nwordwfc, nks, exst )
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!
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CALL pw_readfile( 'wave', ierr )
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!
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nks=nkstot
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if(lsda) then
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nks=nkstot/2
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CALL set_kup_and_kdw( xk, wk, isk, nks, npk )
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endif
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CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks )
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endif
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!</MCB>
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CALL init_us_1()
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IF (okpaw) then
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CALL compute_becsum(1)
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CALL PAW_potential(rho%bec, ddd_PAW, epaw)
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ENDIF
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CALL newd()
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!<MCB>
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if(xread_wf) CALL close_buffer ( iunwfc, 'KEEP' )
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!</MCB>
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!
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RETURN
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!
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CONTAINS
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!
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!------------------------------------------------------------------------
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SUBROUTINE set_dimensions()
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!------------------------------------------------------------------------
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!
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USE constants, ONLY : pi
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USE cell_base, ONLY : alat, tpiba, tpiba2
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USE gvect, ONLY : ecutwfc, dual, gcutm
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USE gsmooth, ONLY : gcutms, doublegrid
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!
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!
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! ... Set the units in real and reciprocal space
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!
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tpiba = 2.D0 * pi / alat
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tpiba2 = tpiba**2
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!
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! ... Compute the cut-off of the G vectors
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!
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gcutm = dual * ecutwfc / tpiba2
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!
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doublegrid = ( dual > 4.D0 )
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!
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IF ( doublegrid ) THEN
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!
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gcutms = 4.D0 * ecutwfc / tpiba2
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!
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ELSE
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!
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gcutms = gcutm
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!
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END IF
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!
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END SUBROUTINE set_dimensions
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!
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!<MCB>
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subroutine read_k_points
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USE ktetra, ONLY : nk1, nk2, nk3, k1, k2, k3
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USE io_global, ONLY : ionode_id
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USE klist, ONLY : npk
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USE constants, ONLY : degspin
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USE parser, ONLY : read_line
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use mp, ONLY : mp_bcast
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implicit none
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INTEGER :: npool, nkl, nkr, nkbl, iks, ike
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CHARACTER(LEN=256) :: input_line
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INTEGER i,j,k,n
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! Define new k-point mesh
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CALL read_line( input_line )
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READ(input_line, *) nk1, nk2, nk3, k1, k2 ,k3
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IF ( k1 < 0 .OR. k1 > 1 .OR. &
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k2 < 0 .OR. k2 > 1 .OR. &
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k3 < 0 .OR. k3 > 1 ) CALL errore &
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('card_kpoints', 'invalid offsets: must be 0 or 1', 1)
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IF ( nk1 <= 0 .OR. nk2 <= 0 .OR. nk3 <= 0 ) CALL errore &
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('card_kpoints', 'invalid values for nk1, nk2, nk3', 1)
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CALL mp_bcast( k1, ionode_id )
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CALL mp_bcast( k2, ionode_id )
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CALL mp_bcast( k3, ionode_id )
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CALL mp_bcast( nk1, ionode_id )
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CALL mp_bcast( nk2, ionode_id )
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CALL mp_bcast( nk3, ionode_id )
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! if(nsym.eq.1) then
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nks=nk1*nk2*nk3
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do i=1,nk1
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do j=1,nk2
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do k=1,nk3
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! this is nothing but consecutive ordering
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n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1
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! xkg are the components of the complete grid in crystal axis
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xk(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1
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xk(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2
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xk(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3
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end do
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end do
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end do
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wk(1:nks)=1.0/DBLE(nks)
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call cryst_to_cart(nks,xk,bg,1)
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! else
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! CALL kpoint_grid( nsym, s, bg, npk, k1, k2, k3, &
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! nk1, nk2, nk3, nks, xk, wk )
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! endif
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if(lsda) then
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CALL set_kup_and_kdw( xk, wk, isk, nks, npk )
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ELSE IF ( noncolin ) THEN
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call errore('define_and_distribute_k_points', &
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'noncolinear not implemented', 1 )
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else
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isk(1:nks)=1
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wk(1:nks)=2.d0/dfloat(nks)
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endif
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end subroutine read_k_points
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!</MCB>
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END SUBROUTINE read_file_xspectra
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