mirror of https://gitlab.com/QEF/q-e.git
91 lines
3.5 KiB
Fortran
91 lines
3.5 KiB
Fortran
!
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! Copyright (C) 2003 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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!
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!-----------------------------------------------------------------------
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subroutine cg_summary
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!-----------------------------------------------------------------------
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!
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!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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!%%%%%%%%%% summarize input data %%%%%%%%%%%%%%%%%%%
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!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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!
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USE ions_base, ONLY : nat, atm, ityp, tau, zv, ntyp => nsp
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USE io_global, ONLY : stdout
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use pwcom
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USE uspp_param, ONLY: psd
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use cgcom
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!
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implicit none
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integer :: nu, mu, i,l, na, nt
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!
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WRITE( stdout,'(/5x,a75)') title
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WRITE( stdout,9010) crystal,alat,omega,nat,ecutwfc,gcutm,tr2_ph
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!
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WRITE( stdout,9020) (i,celldm(i),i=1,6)
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WRITE( stdout,9030) ngm,nr1,nr2,nr3,nks
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WRITE( stdout,9040)
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WRITE( stdout,9050) (na,atm(ityp(na)),amass(ityp(na))/amconv, &
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& (tau(i,na),i=1,3),na=1,nat)
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do nt = 1,ntyp
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WRITE( stdout,9060) nlc(nt), nnl(nt)
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WRITE( stdout,9070) nt,psd(nt),zp(nt),lmax(nt),lloc(nt)
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WRITE( stdout,9080)
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WRITE( stdout,'(/5x,"core")')
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WRITE( stdout,9090) (alpc(i,nt),i=1,2)
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WRITE( stdout,9100) (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,9090) (alps(i,l,nt),i=1,3)
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WRITE( stdout,9100) (aps(i,l,nt),i=1,3)
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WRITE( stdout,9110) (aps(i,l,nt),i=4,6)
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end do
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end do
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WRITE( stdout,9115)
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do nt = 1,ntyp
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WRITE( stdout,9116) atm(nt),zv(nt),psd(nt)
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end do
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WRITE( stdout, &
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&'(//5x,"atomic displacements are normalized to unity"/)')
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if (nmodes.lt.3*nat) then
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WRITE( stdout, &
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& '(5x,"phonon polarizations are as follows:"/)')
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do nu = 1,nmodes
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WRITE( stdout,'(" mode # ",i3)') nu
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WRITE( stdout,'(3(" (",f6.3,2f7.3,") "))') &
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& ( u(mu,nu), mu = 1,3*nat)
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end do
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end if
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!
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return
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!
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9010 format (//5x,'crystal is ',a20 &
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& //5x,'lattice parameter = ',f12.4 &
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& /5x,'unit-cell volume = ',f12.4 &
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& /5x,'number of atoms /cell = ',i12 &
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& /5x,'kinetic-energy cutoff = ',f12.4 &
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& /5x,'g-space cutoff (gcutm)= ',f12.4 &
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& /5x,'convergence threshold = ',1pe12.1/)
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!
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9020 format(/ 2 ( 3x,3(2x,'celldm(',i1,')=',f11.7) / ))
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9030 format (5x,'ngm =',i6,' nr1 =',i5,' nr2 =',i5,' nr3 =',i5, &
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& ' nks =',i5)
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9040 format (/5x,'site no atom mass',27x,'tau')
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9050 format (7x,i2,9x,a2,3x,f8.4,9x,3f11.7)
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9060 format (/15x,'atomic pseudopotential parameters', &
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& ': nlc =',i4,' nnl =',i4/)
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9070 format (/5x,'atom',i2,' is ',a2,' zval =',f5.1,' lmax=',i2, &
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& ' lloc=',i2)
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9080 format (/14x,'i=',7x,'1',10x,'2',10x,'3')
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9090 format (5x,'alpha =',4x,3g11.5)
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9100 format (5x,'a(i) =',4x,3g11.5)
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9110 format (5x,'a(i+3)=',4x,3g11.5)
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9115 format (/5x,'atomic species valence pseudopotential')
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9116 format (5x,a6,9x,f10.2,8x,5 (a2,'(',f5.2,')'))
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!
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end subroutine cg_summary
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