mirror of https://gitlab.com/QEF/q-e.git
111 lines
4.3 KiB
Fortran
111 lines
4.3 KiB
Fortran
!
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! Copyright (C) 2004 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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subroutine write_resultsps
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!--------------------------------------------------------------
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use ld1inc
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use funct, only: get_dft_name
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implicit none
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integer :: i, j, n, m, l, ios
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real(DP) :: work(ndm), int_0_inf_dr, ravg, sij
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character (len=20) :: dft_name
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!
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!
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dft_name = get_dft_name()
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write(6,110)
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110 format (/,5x,22('-'),' Testing the pseudopotential ',22('-'),/)
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write(6,1150) title
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if(rel.eq.1) write(6,'(5x,''scalar relativistic calculation'')')
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if(rel.eq.2) write(6,'(5x,''dirac relativistic calculation'')')
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1150 format(5x,a75)
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write(6,1250) zed, zval
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1250 format(/5x,'atomic number is',f6.2,' valence charge is',f6.2)
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write(6,2300) dft_name(1:len_trim(dft_name)),lsd,isic,latt,beta,tr2
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2300 format(5x,'dft =',a,' lsd =',i1,' sic =',i1,' latt =',i1, &
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' beta=',f4.2,' tr2=',1pe7.1)
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write(6,1270) mesh,r(mesh),xmin,dx
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1270 format(5x,'mesh =',i4,' r(mesh) =',f10.5,' xmin =',f6.2,' dx =',f8.5)
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if (rel.lt.2) then
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write(6,1000)
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1000 format(/5x,'n l nl e AE (Ryd)', &
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' e PS (Ryd) ', &
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' De AE-PS (Ryd) ')
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write(6,1100) &
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(nnts(n),llts(n),elts(n),iswts(n),octs(n), &
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enl(nstoae(n)),enls(n), &
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enl(nstoae(n))-enls(n), n=1,nwfts)
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write(13,1100) &
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(nnts(n),llts(n),elts(n),iswts(n),octs(n), &
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enl(nstoae(n)),enls(n), &
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enl(nstoae(n))-enls(n), n=1,nwfts)
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1100 format(4x,2i2,5x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.5)
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else
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write(6,1001)
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1001 format(/5x,'n l j nl e AE (Ryd)', &
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' e PS (Ryd) ', &
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' De AE-PS (Ryd) ')
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write(6,1101) &
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(nnts(n),llts(n),jjts(n),elts(n),iswts(n),octs(n), &
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enl(nstoae(n)),enls(n), &
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enl(nstoae(n))-enls(n), n=1,nwfts)
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write(13,1101) &
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(nnts(n),llts(n),jjts(n),elts(n),iswts(n),octs(n), &
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enl(nstoae(n)),enls(n), &
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enl(nstoae(n))-enls(n), n=1,nwfts)
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1101 format(4x,2i2,f4.1,1x,a2,i4,'(',f5.2,')',f15.5,f15.5,f15.5)
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endif
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write(6,1200) eps0,iter
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1200 format(/5x,'eps =',1pe8.1,' iter =',i3)
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write(6,*)
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write(6,1211) etot, etot*0.5_dp, etot*13.6058_dp
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1211 format (5x,'Etot =',f15.6,' Ry,',f15.6, ' Ha,',f15.6,' eV')
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write(6,1221) etots, etots*0.5_dp, etots*13.6058_dp
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1221 format (5x,'Etotps =',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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write(6,1231) etot-etot0
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1231 format (5x,'dEtot_ae =',f15.6,' Ry')
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write(6,1241) etots-etots0, etot-etot0 - (etots-etots0)
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1241 format (5x,'dEtot_ps =',f15.6,' Ry,',' Delta E=',f15.6 )
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write(13,'(5x,''dEtot_ae ='',f15.6,'' Ry'')') etot-etot0
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write(13,'(5x,''dEtot_ps ='',f15.6,'' Ry,'','' Delta E='', f15.6 )') &
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etots-etots0, etot-etot0-(etots-etots0)
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write(6,1251) ekin, ekin*0.5_dp, ekin*13.6058_dp
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1251 format (/,5x,'Ekin =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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write(6,1261) encl, encl*0.5_dp, encl*13.6058_dp
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1261 format (5x,'Encl =',f15.6,' Ry,',f15.6, ' Ha,',f15.6,' eV')
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write(6,1271) ehrt, ehrt*0.5_dp, ehrt*13.6058_dp
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1271 format (5x,'Ehrt =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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write(6,1281) ecxc, ecxc*0.5_dp, ecxc*13.6058_dp
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1281 format (5x,'Ecxc =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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write(6,1291) evxt, evxt*0.5_dp, evxt*13.6058_dp
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1291 format(5x,'Evxt =',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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write(6,1292) epseu, epseu*0.5_dp, epseu*13.6058_dp
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1292 format (5x,'Epseu=',f15.6,' Ry,',f15.6, ' Ha,',f15.6,' eV')
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if(isic.ne.0) write(6,1300) dhrsic+dxcsic, dhrsic, dxcsic
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1300 format(5x,'desic:'/5x,0pf12.4,24x,2(0pf12.4))
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write(6,120)
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120 format (/,5x,22('-'), ' End of pseudopotential test ',22('-'),/)
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!
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write(13,*)
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if (file_wavefunctionsps.ne.' ') then
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open(unit=16,file=file_wavefunctionsps,status='unknown', &
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err=1110, iostat=ios,form='formatted')
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1110 call errore('write_resultps','opening file_wavefunctionsps',abs(ios))
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do n=1,mesh
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write(16,'(8f10.6)') r(n),(phits(n,i), &
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i=nwfts,max(1,nwfts-6),-1)
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! write(16,'(6f12.6)') r(n),(vnl(n,i)-vpsloc(n), i=lmax,0,-1)
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enddo
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close(16)
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endif
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return
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end subroutine write_resultsps
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