mirror of https://gitlab.com/QEF/q-e.git
Small change: stdout used everywhere in pwcond.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3121 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso
parent
19b55af239
commit
269425ee76
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@ -134,7 +134,7 @@ subroutine compbs_2(nocros, norb, n2d, ntot, amat, bmat, &
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!
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! Forming (2*n2d+norb, ntot) matrix of eigenvectors
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! cooficients, storing them in vec
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! coeficients, storing them in vec
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!
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vec=(0.d0,0.d0)
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@ -5,13 +5,13 @@
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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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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 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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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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@ -32,21 +32,21 @@ subroutine cond_out ()
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endif
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if(nspin.eq.2) then
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write(6,'(/,9x, ''LSDA calculations, spin index ='',i6)') iofspin
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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(6,'(/,9x, ''Noncollinear calculations'')')
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write(stdout,'(/,9x, ''Noncollinear calculations'')')
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if(lspinorb) &
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write(6,'(/,9x, ''Noncollinear calculations with spin-orbit'')')
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write(stdout,'(/,9x, ''Noncollinear calculations with spin-orbit'')')
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endif
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write (6, 300) nrx, nry, nz1
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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 (6, 301) energy0, denergy, nenergy, ecut2d, ewind, epsproj
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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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@ -55,6 +55,18 @@ subroutine cond_out ()
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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(ikind.eq.1) then
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write(stdout,'(''----- Information about left/right lead -----'')')
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@ -62,69 +74,69 @@ subroutine cond_out ()
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write(stdout,'(''----- Information about left lead ----- '')')
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endif
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write (6, 200) nocrosl, noinsl, norbl, norbf, nrzl
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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(6, '(6x,''iorb type ibeta ang. mom.'',3x, &
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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(6,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', &
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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(6,'(4x,''k slab'',3x,'' z(k) z(k+1)'', &
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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(6,'(2x,i3,2x,3f7.4,3x,80i1)') &
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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 (6, 200) nocrosr, noinsr, norbr, norbf, nrzr
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write(6, '(6x,''iorb type ibeta ang. mom.'',3x, &
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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(6,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', &
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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(6,'(4x,''k slab'',3x,'' z(k) z(k+1)'', &
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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(6,'(2x,i3,2x,3f7.4,3x,80i1)') &
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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(6,'(''----- Information about scattering region -----'')')
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write (6, 201) noinss, norbs, norbf, nrzs
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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(6, '(6x,''iorb type ibeta ang. mom.'',3x, &
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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(6,'(5x,i4,4x,i5,5x,i3,6x,i3,6x,i3,'' taunew('', &
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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(6,'(4x,''k slab'',3x,'' z(k) z(k+1)'', &
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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(6,'(2x,i3,2x,3f7.4,3x,80i1)') &
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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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@ -16,13 +16,14 @@ subroutine init_cond (nregion, flag)
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! flag - 'l'/'s'/'r'/'t' if the unit cell containes
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! the left lead/scat. reg./right lead/all of them
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!
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use pwcom
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use io_files, only : save_file
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USE io_global, ONLY : stdout
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USE pwcom
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USE io_files, ONLY : save_file
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USE noncollin_module, ONLY : noncolin, npol
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USE uspp_param, ONLY : nbrx, nbeta, lll, betar, tvanp
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use atom, only: mesh, r
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USE atom, ONLY: mesh, r
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USE ions_base, ONLY : atm, nat, ityp, ntyp => nsp, tau
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use cond
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USE cond
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implicit none
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@ -149,19 +150,19 @@ subroutine init_cond (nregion, flag)
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!----------------
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! Some output
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write(6,*)
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write(stdout,*)
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if(flag.eq.'l') then
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write(6,'(''===== INPUT FILE containing the left lead ====='')')
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write(stdout,'(''===== INPUT FILE containing the left lead ====='')')
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elseif(flag.eq.'s') then
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write(6,'(''===== INPUT FILE containing the scat. region ====='')')
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write(stdout,'(''===== INPUT FILE containing the scat. region ====='')')
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elseif(flag.eq.'r') then
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write(6,'(''===== INPUT FILE containing the right lead ====='')')
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write(stdout,'(''===== INPUT FILE containing the right lead ====='')')
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elseif(flag.eq.'t') then
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write(6,'(''===== INPUT FILE containing all the regions ====='')')
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write(stdout,'(''===== INPUT FILE containing all the regions ====='')')
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endif
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write(6,'(/,5x,''GEOMETRY:'')')
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write (6, 100) alat, omega, sarea, zlen, nat, ntyp
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write(stdout,'(/,5x,''GEOMETRY:'')')
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write (stdout, 100) alat, omega, sarea, zlen, nat, ntyp
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100 format (/,5x, &
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& 'lattice parameter (a_0) = ',f12.4,' a.u.',/,5x, &
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& 'the volume = ',f12.4,' (a.u.)^3',/,5x, &
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@ -170,17 +171,17 @@ subroutine init_cond (nregion, flag)
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& 'number of atoms/cell = ',i12,/,5x, &
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& 'number of atomic types = ',i12,/,5x)
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write(6,'(5x,''crystal axes: (cart. coord. in units of a_0)'',/, &
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write(stdout,'(5x,''crystal axes: (cart. coord. in units of a_0)'',/, &
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& 3(15x,''a('',i1,'') = ('',3f8.4,'' ) '',/ ) )') &
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& ( na, (at(nt,na), nt=1,3), na=1,3)
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write(6,'(/,3x,''Cartesian axes'')')
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write(6, '(/,5x,''site n. atom '', &
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write(stdout,'(/,3x,''Cartesian axes'')')
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write(stdout, '(/,5x,''site n. atom '', &
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& '' positions (a_0 units)'')')
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write(6, '(7x,i4,8x,a6,'' tau('',i3,'')=('',3f8.4,'' )'')') &
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write(stdout, '(7x,i4,8x,a6,'' tau('',i3,'')=('',3f8.4,'' )'')') &
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& ( na,atm(ityp(na)),na, &
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& ( tau(nt,na),nt=1,3),na=1,nat )
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write (6, 300) nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, &
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write (stdout, 300) nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, &
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nr1, nr2, nr3, nrx1, nrx2, nrx3
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300 format (/,5x, &
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& 'nr1s = ',i12,/,5x, &
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@ -196,11 +197,11 @@ subroutine init_cond (nregion, flag)
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& 'nrx2 = ',i12,/,5x, &
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& 'nrx3 = ',i12,/,5x)
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write(6,*) '_______________________________'
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write(6,*) ' Radii of nonlocal spheres: '
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write(6, '(/,5x,''type ibeta ang. mom.'', &
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write(stdout,*) '_______________________________'
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write(stdout,*) ' Radii of nonlocal spheres: '
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write(stdout, '(/,5x,''type ibeta ang. mom.'', &
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& '' radius (a_0 units)'')')
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write(6, '(7x,a6,3x,i3,7x,i3,14x,f12.4)') &
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write(stdout, '(7x,a6,3x,i3,7x,i3,14x,f12.4)') &
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& ( ( atm(nt), ib, lll(ib,nt), rsph(ib,nt), &
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& ib=1,nbeta(nt) ), nt=1,ntyp)
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@ -174,7 +174,7 @@ IF (noncolin) THEN
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ENDIF
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! do p = 1, nrz
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! write(6,'(i5,2f12.6)') p, real(vppot(p,1,1,1)), imag(vppot(p,1,1,1))
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! write(stdout,'(i5,2f12.6)') p, real(vppot(p,1,1,1)), imag(vppot(p,1,1,1))
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! enddo
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! stop
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@ -282,7 +282,7 @@ implicit none
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x2 = (0.d0,0.d0)
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call ZGEMM('n', 'n', ntran, nchanl, nchanl, x1, vec1, ntran, &
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veceig, nchanl, x2, vec2, ntran)
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write(6,*) 'Nchannel, Norbital, projection'
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write(stdout,*) 'Nchannel, Norbital, projection'
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!---------------------------
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! Angular momentum projection of eigenchannels
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!
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@ -299,7 +299,7 @@ implicit none
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xi1(ipol) = xi1(ipol)+intw2(iorba, ig)*vec2(2*n2d+ig, n)
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enddo
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enddo
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write(6,'(2i5,2f20.12)') n, iorb-orbj_in+1, &
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write(stdout,'(2i5,2f20.12)') n, iorb-orbj_in+1, &
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( DBLE(xi1(ipol))**2+AIMAG(xi1(ipol))**2,ipol=1,npol)
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enddo
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endif
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