mirror of https://gitlab.com/QEF/q-e.git
152 lines
5.9 KiB
Fortran
152 lines
5.9 KiB
Fortran
!
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! Copyright (C) 2003 A. Smogunov
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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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SUBROUTINE cond_out ()
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USE io_global, ONLY : stdout
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USE ions_base, ONLY: atm
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USE lsda_mod, ONLY: nspin
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USE noncollin_module, ONLY : noncolin, npol
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USE spin_orb, ONLY : lspinorb
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USE cond
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!---------------------------
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! Some output
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!---------------------------
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implicit none
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integer :: iorb, ipol, k
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write(stdout,'(''----- General information -----'')')
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write(stdout,*)
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if(ikind.eq.0) then
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write(stdout,'(''----- Complex band structure calculation -----'')')
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elseif(ikind.eq.1) then
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write(stdout,'(''--- T calc. with identical leads (ikind=1) --- '')')
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elseif(ikind.eq.2) then
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write(stdout,'(''--- T calc. with different leads (i2) --- '')')
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endif
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if(nspin.eq.2) then
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write(stdout,'(/,9x, ''LSDA calculations, spin index ='',i6)') iofspin
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endif
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if(nspin.eq.4) then
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write(stdout,'(/,9x, ''Noncollinear calculations'')')
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if(lspinorb) &
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write(stdout,'(/,9x, ''Noncollinear calculations with spin-orbit'')')
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endif
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write (stdout, 300) nrx, nry, nz1
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300 format (/,5x, &
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& 'nrx = ',i12,/,5x, &
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& 'nry = ',i12,/,5x, &
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& 'nz1 = ',i12,/,5x)
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write (stdout, 301) energy0, denergy, nenergy, ecut2d, ewind, epsproj
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301 format (/,5x, &
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& 'energy0 = ',1pe15.1,/,5x, &
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& 'denergy = ',1pe15.1,/,5x, &
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& 'nenergy = ',i10,/,5x, &
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& 'ecut2d = ',1pe15.1,/,5x, &
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& 'ewind = ',1pe15.1,/,5x, &
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& 'epsproj = ',1pe15.1,/,5x)
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!
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! Information about the k points
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!
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WRITE( stdout, '(/5x,"number of k_|| points=",i5)') nkpts
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WRITE( stdout, '(23x,"cart. coord. in units 2pi/a_0")')
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DO k = 1, nkpts
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WRITE( stdout, '(8x,"k(",i5,") = (",2f12.7,"), wk =",f12.7)') k, &
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(xyk (ipol, k) , ipol = 1, 2) , wkpt (k)
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ENDDO
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IF (start_k.GT.1 .OR. last_k.LT.nkpts) &
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WRITE(stdout,'(5x,"WARNING: computing from k(",i5,") to k(",i5,")"/)') &
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start_k, last_k
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if(ikind.eq.1) then
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write(stdout,'(''----- Information about left/right lead -----'')')
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else
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write(stdout,'(''----- Information about left lead ----- '')')
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endif
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write (stdout, 200) nocrosl, noinsl, norbl, norbf, nrzl
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200 format (/,5x, &
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& 'nocros = ',i12,/,5x, &
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& 'noins = ',i12,/,5x, &
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& 'norb = ',i12,/,5x, &
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& 'norbf = ',i12,/,5x, &
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& 'nrz = ',i12,/,5x)
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write(stdout, '(6x,''iorb type ibeta ang. mom.'',3x, &
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& ''m position (a_0)'')')
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write(stdout,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', &
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& i4,'')=('',3f8.4,'')'')') &
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& ( iorb,tblml(1,iorb), tblml(2,iorb), tblml(3,iorb),&
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& tblml(4,iorb), iorb, &
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& (taunewl(ipol,iorb),ipol=1,3), iorb=1, norbl )
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if(norbl.le.80) then
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write(stdout,'(4x,''k slab'',3x,'' z(k) z(k+1)'', &
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& 5x,''crossing(iorb=1,norb)'')')
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do k=1, nrzl
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write(stdout,'(2x,i3,2x,3f7.4,3x,80i1)') &
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k,zl(k),zl(k+1),zl(k+1)-zl(k),(crosl(iorb,k),iorb=1,norbl)
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enddo
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endif
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if(ikind.eq.2) then
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write(stdout,'(''----- Information about right lead -----'')')
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write (stdout, 200) nocrosr, noinsr, norbr, norbf, nrzr
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write(stdout, '(6x,''iorb type ibeta ang. mom.'',3x, &
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& ''m position (a_0)'')')
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write(stdout,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', &
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& i4,'')=('',3f8.4,'')'')') &
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& ( iorb,tblmr(1,iorb), tblmr(2,iorb), tblmr(3,iorb),&
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& tblmr(4,iorb), iorb, &
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& (taunewr(ipol,iorb),ipol=1,3), iorb=1, norbr )
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if(norbr.le.80) then
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write(stdout,'(4x,''k slab'',3x,'' z(k) z(k+1)'', &
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& 5x,''crossing(iorb=1,norb)'')')
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do k=1, nrzr
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write(stdout,'(2x,i3,2x,3f7.4,3x,80i1)') &
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k,zr(k),zr(k+1),zr(k+1)-zr(k),(crosr(iorb,k),iorb=1,norbr)
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enddo
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endif
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endif
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if(ikind.gt.0) then
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write(stdout,'(''----- Information about scattering region -----'')')
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write (stdout, 201) noinss, norbs, norbf, nrzs
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201 format (/,5x, &
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& 'noins = ',i12,/,5x, &
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& 'norb = ',i12,/,5x, &
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& 'norbf = ',i12,/,5x, &
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& 'nrz = ',i12,/,5x)
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write(stdout, '(6x,''iorb type ibeta ang. mom.'',3x, &
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& ''m position (a_0)'')')
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write(stdout,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', &
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& i4,'')=('',3f8.4,'')'')') &
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& ( iorb,tblms(1,iorb), tblms(2,iorb), tblms(3,iorb),&
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& tblms(4,iorb), iorb, &
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& (taunews(ipol,iorb),ipol=1,3), iorb=1, norbs )
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if(norbs.le.80) then
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write(stdout,'(4x,''k slab'',3x,'' z(k) z(k+1)'', &
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& 5x,''crossing(iorb=1,norb)'')')
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do k=1, nrzs
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write(stdout,'(2x,i3,2x,3f7.4,3x,80i1)') &
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k,zs(k),zs(k+1),zs(k+1)-zs(k),(cross(iorb,k),iorb=1,norbs)
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enddo
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endif
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endif
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return
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end subroutine cond_out
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