mirror of https://gitlab.com/QEF/q-e.git
332 lines
14 KiB
Fortran
332 lines
14 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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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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subroutine phq_summary
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!-----------------------------------------------------------------------
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!
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! This routine writes on output the quantities which have been read
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! from the punch file, and the quantities computed in the phq_setup
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! file.
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!
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! if iverbosity = 0 only a partial summary is done.
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!
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!
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USE ions_base, ONLY : nat, ityp, atm, tau, ntyp => nsp, amass
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USE io_global, ONLY : stdout
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USE char, ONLY : crystal, sname
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USE cell_base, ONLY : at, bg, ibrav, alat, omega, celldm
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USE klist, ONLY : degauss, ngauss, nkstot, xk, wk
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USE gvect, ONLY : ecutwfc, dual, nr1, nr2, nr3, gcutm, ngm
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USE gsmooth, ONLY : doublegrid, nr1s, nr2s, nr3s, gcutms, ngms
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USE symme, ONLY : s, ftau
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USE pseud, ONLY : zp, lmax, lloc, cc, aps, nlc, nnl, alpc, alps, &
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a_nlcc, b_nlcc, alpha_nlcc
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USE atom, ONLY : numeric, mesh, msh, dx, r , rab, xmin, nlcc
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USE uspp_param, ONLY : psd, lll, iver, nbeta, nqf, rinner, nqlc, &
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tvanp
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USE constants, ONLY : amconv
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use phcom
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USE control_flags, ONLY : iverbosity
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implicit none
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integer :: i, l, nt, mu, nu, ipol, apol, na, isymq, isym, nsymtot, &
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ik, ib, irr, imode0
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! generic counter
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! counter on angular momenta
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! counter on atomic types
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! counter on modes
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! counter on modes
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! counter on polarizations
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! counter on polarizations
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! counter on atoms
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! counter on symmetries
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! counter on symmetries
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! counter on symmetries
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! counter on k points
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! counter on beta functions
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! counter on irreducible representation
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! the first mode
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real(DP) :: ft1, ft2, ft3, sr (3, 3), xkg (3)
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! fractionary translation
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! fractionary translation
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! fractionary translation
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! the symmetry matrix in cartesian coord
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! k point in crystal coordinates
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character :: ps * 5
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! the name of the pseudo
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WRITE( stdout, 100) title_ph, crystal, ibrav, alat, omega, nat, ntyp, &
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ecutwfc, ecutwfc * dual, tr2_ph, alpha_mix (1), &
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nmix_ph
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100 format (/,5x,a75,/,/,5x, 'crystal is ',a20,/,/,5x, &
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& 'bravais-lattice index = ',i12,/,5x, &
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& 'lattice parameter (a_0) = ',f12.4,' a.u.',/,5x, &
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& 'unit-cell volume = ',f12.4,' (a.u.)^3',/,5x, &
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& 'number of atoms/cell = ',i12,/,5x, &
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& 'number of atomic types = ',i12,/,5x, &
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& 'kinetic-energy cut-off = ',f12.4,' Ry',/,5x, &
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& 'charge density cut-off = ',f12.4,' Ry',/,5x, &
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& 'convergence threshold = ',1pe12.1,/,5x, &
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& 'beta = ',0pf12.4,/,5x, &
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& 'number of iterations used = ',i12,/)
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!
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! and here more detailed information. Description of the unit cell
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!
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WRITE( stdout, '(2(3x,3(2x,"celldm(",i1,")=",f11.5),/))') (i, &
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celldm (i) , i = 1, 6)
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WRITE( stdout, '(5x, &
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& "crystal axes: (cart. coord. in units of a_0)",/, &
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& 3(15x,"a(",i1,") = (",3f8.4," ) ",/ ) )') (apol, &
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& (at (ipol, apol) , ipol = 1, 3) , apol = 1, 3)
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WRITE( stdout, '(5x, &
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&"reciprocal axes: (cart. coord. in units 2 pi/a_0)",/, &
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& 3(15x,"b(",i1,") = (",3f8.4," ) ",/ ) )') (apol, &
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& (bg (ipol, apol) , ipol = 1, 3) , apol = 1, 3)
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!
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! description of the atoms inside the unit cell
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!
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WRITE( stdout, '(/, 5x,"Atoms inside the unit cell: ")')
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WRITE( stdout, '(/,3x,"Cartesian axes")')
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WRITE( stdout, '(/,5x,"site n. atom mass ", &
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& " positions (a_0 units)")')
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WRITE( stdout, '(7x,i2,5x,a6,f8.4," tau(",i2, &
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& ") = (",3f11.5," )")') &
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&(na, atm (ityp (na) ) , amass (ityp (na) ) / amconv, na, &
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&(tau (ipol, na) , ipol = 1, 3) , na = 1, nat)
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WRITE( stdout, '(/,5x,"Computing dynamical matrix for ")')
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WRITE( stdout, '(20x,"q = (",3f11.5," )")') (xq (ipol) , ipol = 1, &
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3)
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!
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! description of symmetries
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!
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WRITE( stdout, * )
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if (nsymq.le.1.and..not.minus_q) then
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WRITE( stdout, '(5x,"No symmetry!")')
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else
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if (minus_q) then
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WRITE( stdout, '(5x,i2," Sym.Ops. (with q -> -q+G )",/)') &
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nsymq + 1
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else
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WRITE( stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') nsymq
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endif
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endif
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if (iverbosity.eq.1) then
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WRITE( stdout, '(36x,"s",24x,"frac. trans.")')
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if (minus_q) then
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nsymtot = nsymq + 1
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else
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nsymtot = nsymq
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endif
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do isymq = 1, nsymtot
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if (isymq.gt.nsymq) then
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isym = irotmq
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WRITE( stdout, '(/,5x,"This transformation sends q -> -q+G")')
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else
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isym = irgq (isymq)
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endif
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WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isymq, sname (isym)
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call s_axis_to_cart (s (1, 1, isym), sr, at, bg)
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if (ftau (1, isym) .ne.0.or.ftau (2, isym) .ne.0.or.ftau (3, &
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isym) .ne.0) then
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ft1 = at (1, 1) * ftau (1, isym) / nr1 + at (1, 2) * ftau ( &
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2, isym) / nr2 + at (1, 3) * ftau (3, isym) / nr3
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ft2 = at (2, 1) * ftau (1, isym) / nr1 + at (2, 2) * ftau ( &
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2, isym) / nr2 + at (2, 3) * ftau (3, isym) / nr3
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ft3 = at (3, 1) * ftau (1, isym) / nr1 + at (3, 2) * ftau ( &
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2, isym) / nr2 + at (3, 3) * ftau (3, isym) / nr3
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WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), &
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& " ) f =( ",f10.7," )")') isymq, (s (1, &
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& ipol, isym) , ipol = 1, 3) , DBLE (ftau (1, isym) ) / DBLE (nr1)
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WRITE( stdout, '(17x," (",3(i6,5x), &
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& " ) ( ",f10.7," )")') (s (2, ipol, &
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&isym) , ipol = 1, 3) , DBLE (ftau (2, isym) ) / DBLE (nr2)
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WRITE( stdout, '(17x," (",3(i6,5x), &
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& " ) ( ",f10.7," )"/)') (s (3, ipol, &
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& isym) , ipol = 1, 3) , DBLE (ftau (3, isym) ) / DBLE (nr3)
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WRITE( stdout, '(1x,"cart.",3x,"s(",i2,") = (",3f11.7, &
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& " ) f =( ",f10.7," )")') isymq, (sr (1 &
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&, ipol) , ipol = 1, 3) , ft1
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WRITE( stdout, '(17x," (",3f11.7, &
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& " ) ( ",f10.7," )")') (sr (2, ipol) &
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& , ipol = 1, 3) , ft2
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WRITE( stdout, '(17x," (",3f11.7, &
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& " ) ( ",f10.7," )"/)') (sr (3, ipol &
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&) , ipol = 1, 3) , ft3
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else
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WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), &
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& " )")') isymq, (s (1, ipol, isym) , ipol = &
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&1, 3)
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WRITE( stdout, '(17x," (",3(i6,5x)," )")') (s (2, ipol, isym) &
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, ipol = 1, 3)
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WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') (s (3, ipol, &
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isym) , ipol = 1, 3)
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WRITE( stdout, '(1x,"cart.",3x,"s(",i2,") = (",3f11.7, &
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& " )")') isymq, (sr (1, ipol) , ipol = 1, 3)
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WRITE( stdout, '(17x," (",3f11.7," )")') (sr (2, ipol) , &
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ipol = 1, 3)
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WRITE( stdout, '(17x," (",3f11.7," )"/)') (sr (3, ipol) , &
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ipol = 1, 3)
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endif
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enddo
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endif
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!
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! Description of the reciprocal lattice vectors
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!
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WRITE( stdout, '(/5x,"G cutoff =",f10.4," (", &
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& i7," G-vectors)"," FFT grid: (",i3, &
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& ",",i3,",",i3,")")') gcutm, ngm, nr1, nr2, nr3
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if (doublegrid) WRITE( stdout, '(5x,"G cutoff =",f10.4," (", &
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& i7," G-vectors)"," smooth grid: (",i3, &
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& ",",i3,",",i3,")")') gcutms, ngms, nr1s, nr2s, nr3s
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if (degauss.eq.0.d0) then
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WRITE( stdout, '(5x,"number of k points=",i5)') nkstot
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else
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WRITE( stdout, '(5x,"number of k points=",i5, &
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& " gaussian broad. (ryd)=",f8.4,5x, &
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& "ngauss = ",i3)') nkstot, degauss, ngauss
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endif
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WRITE( stdout, '(23x,"cart. coord. in units 2pi/a_0")')
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do ik = 1, nkstot
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WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, &
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(xk (ipol, ik) , ipol = 1, 3) , wk (ik)
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enddo
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if (iverbosity.eq.1) then
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WRITE( stdout, '(/23x,"cryst. coord.")')
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do ik = 1, nkstot
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do ipol = 1, 3
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! xkg are the compone
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xkg (ipol) = at (1, ipol) * xk (1, ik) + at (2, ipol) * xk (2, &
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ik) + at (3, ipol) * xk (3, ik)
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! of xk in the crysta
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! rec. lattice basis
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enddo
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WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') &
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ik, (xkg (ipol) , ipol = 1, 3) , wk (ik)
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enddo
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endif
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do nt = 1, ntyp
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if (tvanp (nt) ) then
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ps = '(US)'
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WRITE( stdout, '(/5x,"pseudo",i2," is ",a2, &
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& 1x,a5," zval =",f5.1," lmax=",i2, &
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& " lloc=",i2)') nt, psd (nt) , ps, zp (nt) , lmax (nt) &
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&, lloc (nt)
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WRITE( stdout, '(5x,"Version ", 3i3, " of US pseudo code")') &
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(iver (i, nt) , i = 1, 3)
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WRITE( stdout, '(/,5x,"Using log mesh of ", i5, " points",/)') &
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mesh (nt)
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WRITE( stdout, '(5x,"The pseudopotential has ",i2, &
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& " beta functions with: ",/)') nbeta (nt)
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do ib = 1, nbeta (nt)
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WRITE( stdout, '(15x," l(",i1,") = ",i3)') ib, lll (ib, nt)
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enddo
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WRITE( stdout, '(/,5x,"Q(r) pseudized with ", &
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& i2," coefficients, rinner = ",3f8.3, /, &
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& 58x,2f8.3)') nqf (nt) , (rinner (i, nt) , i = 1, nqlc ( &
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&nt) )
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else
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if (nlc (nt) .eq.1.and.nnl (nt) .eq.1) then
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ps = '(vbc)'
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elseif (nlc (nt) .eq.2.and.nnl (nt) .eq.3) then
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ps = '(bhs)'
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elseif (nlc (nt) .eq.1.and.nnl (nt) .eq.3) then
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ps = '(our)'
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else
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ps = ' '
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endif
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WRITE( stdout, '(/5x,"pseudo",i2," is ",a2, &
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& 1x,a5," zval =",f5.1," lmax=",i2, &
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& " lloc=",i2)') nt, psd (nt) , ps, zp (nt) , lmax (nt) &
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&, lloc (nt)
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if (numeric (nt) ) then
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WRITE( stdout, '(5x,"(in numerical form: ",i3,&
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&" grid points",", xmin = ",f5.2,", dx = ",&
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&f6.4,")")' ) mesh (nt) , xmin (nt) , dx (nt)
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else
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WRITE( stdout, '(/14x,"i=",7x,"1",13x,"2",10x,"3")')
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WRITE( stdout, '(/5x,"core")')
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WRITE( stdout, '(5x,"alpha =",4x,3g13.5)') (alpc (i, nt) , i = &
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1, 2)
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WRITE( stdout, '(5x,"a(i) =",4x,3g13.5)') (cc (i, nt) , i = 1, 2)
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do l = 0, lmax (nt)
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WRITE( stdout, '(/5x,"l = ",i2)') l
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WRITE( stdout, '(5x,"alpha =",4x,3g13.5)') (alps (i, l, nt) , &
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i = 1, 3)
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WRITE( stdout, '(5x,"a(i) =",4x,3g13.5)') (aps (i, l, nt) , i = 1, &
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&3)
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WRITE( stdout, '(5x,"a(i+3)=",4x,3g13.5)') (aps (i, l, nt) , i &
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= 4, 6)
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enddo
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if (nlcc (nt) ) WRITE( stdout, 200) a_nlcc (nt), b_nlcc (nt), &
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alpha_nlcc (nt)
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200 format(/5x,'nonlinear core correction: ', &
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& 'rho(r) = ( a + b r^2) exp(-alpha r^2)', &
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& /,5x,'a =',4x,g11.5, &
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& /,5x,'b =',4x,g11.5, &
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& /,5x,'alpha=',4x,g11.5)
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endif
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endif
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enddo
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WRITE( stdout, '(//5x,"Atomic displacements:")')
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WRITE( stdout, '(5x,"There are ",i3," irreducible representations") &
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&') nirr
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imode0 = 0
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do irr = 1, nirr
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if (done_irr (irr) .eq.1) then
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WRITE( stdout, '(/, 5x,"Representation ",i5,i7, &
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& " modes - Done")') irr, npert (irr)
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elseif (comp_irr (irr) .eq.1) then
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WRITE( stdout, '(/, 5x,"Representation ",i5,i7, &
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& " modes - To be done")') irr, npert (irr)
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elseif (comp_irr (irr) .eq.0) then
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WRITE( stdout, '(/, 5x,"Representation ",i5,i7, &
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& " modes - Not done in this run")') irr, npert (irr)
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endif
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if (iverbosity.eq.1) then
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WRITE( stdout, '(5x,"Phonon polarizations are as follows:",/)')
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if (npert (irr) .eq.1) then
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WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1
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WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (u (mu, nu) ,&
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&nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat)
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elseif (npert (irr) .eq.2) then
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WRITE( stdout, '(2(10x," mode # ",i3,16x))') imode0 + 1, &
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imode0 + 2
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WRITE( stdout, '(2(10x," (",2f10.5," ) "))') ( (u (mu, nu) , nu &
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&= imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat)
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else
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WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, imode0 &
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+ 2, imode0 + 3
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WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (u (mu, nu) , &
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nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat)
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endif
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imode0 = imode0 + npert (irr)
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endif
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enddo
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if (.not.all_comp) then
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WRITE( stdout, '(/,5x,"Compute atoms: ",8(i5,","))') (atomo (na) &
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, na = 1, nat_todo)
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endif
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!
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CALL flush_unit( stdout )
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!
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return
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end subroutine phq_summary
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