mirror of https://gitlab.com/QEF/q-e.git
299 lines
12 KiB
Fortran
299 lines
12 KiB
Fortran
!
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! Copyright (C) 2001-2008 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 d3_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 d3_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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USE kinds, only : DP
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USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, tau, amass
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USE printout_base, ONLY : title
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USE io_global, ONLY : stdout
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USE symm_base, ONLY : s, sr, sname, ftau
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USE control_flags, ONLY : iverbosity
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USE smooth_grid_dimensions, ONLY : nr1s, nr2s, nr3s
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USE grid_dimensions, ONLY : nr1, nr2, nr3
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use pwcom
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use phcom
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use d3com
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!
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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, iaux
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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, xkg (3)
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! fractionary translation
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! k point in crystal coordinates
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WRITE( stdout, 100) title, ibrav, alat, omega, nat, ntyp, &
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ecutwfc, ecutwfc * dual
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100 format (/,5x,a75,/,/, &
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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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!
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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, ") = (",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, 3)
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if (q0mode_todo (1) .le.0) then
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WRITE( stdout, '(/,5x,"Computing all the modes ")')
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else
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WRITE( stdout, '(/,5x,"Computing only selected modes: ")')
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do i = 1, 3 * nat
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if (q0mode (i) ) WRITE( stdout, '(5x,"Mode to be computed: ",i5)') i
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enddo
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endif
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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 (nsymg0.le.1) then
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WRITE( stdout, '(5x,"No symmetry! for q=0 ")')
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else
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WRITE( stdout, '(5x,i2," + 1 = ",i2," q=0 Sym.Ops. ",/)') &
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nsymg0, nsymg0 + 1
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endif
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if (.not.lgamma) then
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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 )",/)') &
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nsymq
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endif
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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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iaux = 0
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else
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iaux = 1
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endif
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do isymq = iaux, nsymg0
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if (isymq.eq.0) 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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!
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! It seems to me variable irgq is useless !
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! isym = irgq(isymq)
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isym = isymq
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endif
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if (isymq.eq.nsymq + 1) then
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WRITE( stdout, '(//,5x,&
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&"In the following are listed symmetries of the crystal")')
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WRITE( stdout, '(5x,"not belonging to the small group of q")')
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endif
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WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isymq, sname (isym)
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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, ipol, isym),&
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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," )")') &
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(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," )")') &
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isymq, (sr (1,ipol,isym), ipol=1,3), ft1
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WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') &
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(sr (2,ipol,isym) , ipol = 1, 3) , ft2
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WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)')&
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(sr (3,ipol,isym) , 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 = 1, 3)
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WRITE( stdout, '(17x," (",3(i6,5x)," )")') &
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(s (2, ipol, isym), ipol = 1, 3)
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WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') &
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(s (3, ipol, 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, isym) , ipol = 1, 3)
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WRITE( stdout, '(17x," (",3f11.7," )")') &
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(sr (2, ipol, isym) , ipol = 1, 3)
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WRITE( stdout, '(17x," (",3f11.7," )"/)') &
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(sr (3, ipol, isym) , 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, &
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&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. (Ry)=",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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!
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CALL print_ps_info ( )
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!
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! Representation for q=0
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!
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if (.not.lgamma) then
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WRITE( stdout, '(//5x,"Atomic displacements (q=0 Repr):")')
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WRITE( stdout, '(5x,"There are ",i5, &
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& " irreducible representations")') nirrg0
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imode0 = 0
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do irr = 1, nirrg0
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WRITE( stdout, '(/, 5x,"Representation ",i5,i7, &
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& " modes - To be done")') irr, npertg0 (irr)
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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 (npertg0 (irr) .eq.1) then
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WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1
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WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (ug0 (mu, nu) , nu = &
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& imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, 3 * nat)
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elseif (npertg0 (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," ) "))') ( (ug0 (mu, nu),&
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nu = imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, 3 * nat)
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else
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WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, &
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imode0 + 2, imode0 + 3
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WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (ug0 (mu, &
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nu) , nu = imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, &
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3 * nat)
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endif
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imode0 = imode0 + npertg0 (irr)
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endif
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enddo
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endif
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!
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! Representation for a generic q
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!
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WRITE( stdout, '(//5x,"Atomic displacements:")')
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WRITE( stdout, '(5x,"There are ",i5," 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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WRITE( stdout, '(/, 5x,"Representation ",i5,i7, &
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& " modes - To be done")') irr, npert (irr)
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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) , nu = &
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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) , &
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nu = 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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WRITE( stdout, '(/20x,"** Complex Version **")')
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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 d3_summary
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