mirror of https://gitlab.com/QEF/q-e.git
454 lines
17 KiB
Fortran
454 lines
17 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_results
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!--------------------------------------------------------------
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use radial_grids, only : ndmx
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use kinds, only : dp
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use io_global, only : stdout, ionode_id, ionode
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use mp, only : mp_bcast
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use constants, only : eps6
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use ld1inc, only : title, rel, zed, lsd, nspin, isic, latt, beta, tr2, &
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grid, enzero, etot, ekin, encl, ehrt, evxt, ecxc, &
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ehrtcc, ehrtcv, ehrtvv, enclv, enclc, verbosity, &
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nwf, nn, ll, jj, el, isw, oc, enl, file_wavefunctions, &
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dhrsic, dxcsic, eps0, iter, psi, rytoev_fact, lsmall, &
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core_state, ekinc, ekinv, ae_fc_energy, cau_fact, &
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relpert, evel, edar, eso, noscf, iswitch, rho, &
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file_charge, max_out_wfc
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use funct, only : get_iexch, get_dft_name
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implicit none
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integer :: is, i, j, n, m, im(40), ios, counter, ismax
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real(DP):: work(ndmx), dum, int_0_inf_dr, ravg, r2avg, sij, ene, mm, &
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sij1, sij2, charge_large, charge_small, work1(ndmx), work2(ndmx)
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real(DP) :: psiaux(ndmx,max_out_wfc)
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logical :: ok, oep, print_fc
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character (len=20) :: dft_name
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character (len=2) :: elaux(max_out_wfc)
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character (len=60) :: vstates
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character (len=256) :: nomefile
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character (len=6), dimension(2) :: suffix
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!
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!
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dft_name = get_dft_name()
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write(stdout,'(5x,27(''-''),'' All-electron run '',28(''-''),/)')
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write(stdout,1150) title
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if(rel.eq.1) write(stdout,'(5x,''scalar relativistic calculation'')')
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if(rel.eq.2) write(stdout,'(5x,''dirac relativistic calculation'')')
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1150 format(5x,a75)
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if (zed.ne.0.0) write(stdout,1250) zed
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1250 format(/5x,'atomic number is',f6.2)
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write(stdout,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(stdout,1270) grid%mesh,grid%r(grid%mesh),grid%xmin,grid%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==0 .and. .not.relpert) then
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write(stdout,'(5x "1 Ry = ",f12.8, " eV" )') rytoev_fact
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else
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write(stdout,'(5x "1 Ry = ",f12.8, " eV, c = ",f12.8 )') rytoev_fact, &
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cau_fact
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endif
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if (rel.lt.2) then
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write(stdout,1000)
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1000 format(/5x, &
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'n l nl e(Ry) ',' e(Ha) e(eV)')
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oep = get_iexch() .eq. 4
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if (oep) enl(1:nwf) = enl(1:nwf) - enzero(isw(1:nwf))
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do n=1,nwf
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if (oc(n)>-eps6) then
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IF (verbosity=='high') THEN
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write(stdout,1103) &
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nn(n),ll(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, &
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enl(n)*rytoev_fact
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ELSE
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write(stdout,1100) &
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nn(n),ll(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, &
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enl(n)*rytoev_fact
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ENDIF
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!!! relativistic perturbative terms
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if (verbosity=='high'.and.relpert) then
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if(rel.eq.0) write(stdout,1102) &
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"-E_vel",evel(n),evel(n)*0.5_dp,evel(n)*rytoev_fact
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if(rel.eq.0) write(stdout,1102) &
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"-E_Dar",edar(n),edar(n)*0.5_dp,edar(n)*rytoev_fact
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if(rel.eq.0 .and. ll(n).gt.0) write(stdout,1102) &
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"-E_S-O",eso(n),eso(n)*0.5_dp,eso(n)*rytoev_fact
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endif
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!!!
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endif
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enddo
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!!!
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1102 format(18x,a6,f15.4,f15.4,f15.4)
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!!!
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if (oep) then
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enl(1:nwf) = enl(1:nwf) + enzero(isw(1:nwf))
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write(stdout,*)
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!!1100 format(4x,2i2,5x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4)
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write(stdout,'(5x,a)') "OEP WARNING: printed eigenvalues were shifted by"
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if (nspin==1) write(stdout,'(17x,a,3f15.4)') ( "shift :", &
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enzero(is), enzero(is)*0.5_dp, &
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enzero(is)*rytoev_fact, is=1,nspin)
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if (nspin==2) write(stdout,'(8x,a,i2,3x,a,3f15.4)') ( "spin",is,"shift :", &
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enzero(is), enzero(is)*0.5_dp, &
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enzero(is)*rytoev_fact, is=1,nspin)
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end if
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else
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write(stdout,1001)
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1001 format(/5x, &
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'n l j nl e(Ry) ',' e(Ha) e(eV)')
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write(stdout,'(5x,"Spin orbit split results")')
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do n=1,nwf
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IF (verbosity=='high') THEN
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if (oc(n)>-eps6) write(stdout,1123) &
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nn(n),ll(n),jj(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, &
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enl(n)*rytoev_fact
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ELSE
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if (oc(n)>-eps6) write(stdout,1120) &
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nn(n),ll(n),jj(n),el(n),isw(n),oc(n),enl(n),enl(n)*0.5_dp, &
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enl(n)*rytoev_fact
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ENDIF
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enddo
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write(stdout,'(5x,"Averaged results")')
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ok=.true.
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do n=1,nwf
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if (ll(n).gt.0.and.ok) then
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if (oc(n)+oc(n+1)>-eps6) then
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ene=(enl(n)*2.0_dp*ll(n) &
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+ enl(n+1)*(2.0_dp*ll(n)+2.0_dp))/(4.0_dp*ll(n)+2.0_dp)
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IF (verbosity=='high') THEN
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write(stdout,1103) nn(n),ll(n),el(n),isw(n),oc(n)+oc(n+1), &
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ene, ene*0.5_dp, ene*rytoev_fact
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ELSE
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write(stdout,1100) nn(n),ll(n),el(n),isw(n),oc(n)+oc(n+1), &
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ene, ene*0.5_dp, ene*rytoev_fact
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ENDIF
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ok=.false.
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endif
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elseif (ll(n)==0) then
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if ( oc(n) > -eps6 ) then
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IF (verbosity=='high') THEN
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write(stdout,1103) nn(n),ll(n),el(n),isw(n),oc(n), &
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enl(n), enl(n)*0.5_dp, enl(n)*rytoev_fact
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ELSE
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write(stdout,1100) nn(n),ll(n),el(n),isw(n),oc(n), &
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enl(n), enl(n)*0.5_dp, enl(n)*rytoev_fact
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ENDIF
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ok=.true.
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endif
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else
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ok=.true.
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endif
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enddo
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endif
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!!!
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!!! eigenvalues with perturbative relativistic corrections
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!!!
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if ( relpert ) then
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!
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write(stdout,'(/,5x,a)') &
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"relativistic eigenvalues in first order perturbation theory"
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write(stdout,1001)
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do n=1,nwf
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if (oc(n)>-eps6) then
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if (ll(n).gt.0) then
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! j = l-1/2
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ene = enl(n) - evel(n) - edar(n) + eso(n)*real(ll(n)+1,DP)
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IF (verbosity=='high') THEN
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write(stdout,1124) &
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nn(n),ll(n),ll(n)-0.5_DP,el(n),isw(n),&
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ene,ene*0.5_dp, ene*rytoev_fact
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ELSE
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write(stdout,1121) &
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nn(n),ll(n),ll(n)-0.5_DP,el(n),isw(n),&
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ene,ene*0.5_dp, ene*rytoev_fact
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ENDIF
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! j = l+1/2
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ene = enl(n) - evel(n) - edar(n) - eso(n)*real(ll(n),DP)
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IF (verbosity=='high') THEN
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write(stdout,1124) &
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nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),&
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ene,ene*0.5_dp, ene*rytoev_fact
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ELSE
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write(stdout,1121) &
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nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),&
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ene,ene*0.5_dp, ene*rytoev_fact
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ENDIF
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! avrebbe senso lasciare le occupazioni?
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else
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! j = l+1/2
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ene = enl(n) - evel(n) - edar(n)
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IF (verbosity=='high') THEN
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write(stdout,1124) &
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nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),&
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ene,ene*0.5_dp, ene*rytoev_fact
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ELSE
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write(stdout,1121) &
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nn(n),ll(n),ll(n)+0.5_DP,el(n),isw(n),&
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ene,ene*0.5_dp, ene*rytoev_fact
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ENDIF
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endif
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endif
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enddo
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!
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endif
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1121 format(4x,2i2,f4.1,1x,a2,i2,7x,f15.4,f15.4,f15.4)
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1124 format(4x,2i2,f4.1,1x,a2,i2,7x,f18.9,f18.9,f15.7)
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!!!
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1100 format(4x,2i2,5x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4)
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1120 format(4x,2i2,f4.1,1x,a2,i2,'(',f5.2,')',f15.4,f15.4,f15.4)
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1103 format(4x,2i2,5x,a2,i2,'(',f5.2,')',f18.9,f18.9,f15.7)
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1123 format(4x,2i2,f4.1,1x,a2,i2,'(',f5.2,')',f18.9,f18.9,f15.7)
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if (noscf) goto 500
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write(stdout,1200) eps0, iter
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1200 format(/5x,'final scf error: ',1pe8.1,' reached in ',i3,' iterations')
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print_fc=(verbosity=='high'.and.iswitch>1)
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write(stdout,*)
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if (print_fc) then
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vstates=' '
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do n=1,nwf
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if (.not.core_state(n)) vstates=TRIM(vstates)//el(n)//","
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enddo
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write(stdout,'(5x,"The valence states are: ", a60,/)') vstates
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endif
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if (print_fc) write(6,'(5x,"Total energy of the atom:",/)')
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write(stdout,'(5x,''Etot ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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etot, etot*0.5_dp, etot*rytoev_fact
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if (lsd.eq.1) then
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mm=0.d0
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do n=1,nwf
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if (oc(n).gt.0.0_dp) then
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if (isw(n).eq.1) mm=mm+oc(n)
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if (isw(n).eq.2) mm=mm-oc(n)
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endif
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enddo
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write(stdout,'(5x,''Total magnetization:'',f8.2,'' Bohr mag. '')') mm
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endif
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if (print_fc) write(stdout,'(/,5x,"Kinetic energy:")')
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write(stdout,'(/,5x,''Ekin ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')')&
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ekin, ekin*0.5_dp, ekin*rytoev_fact
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if (print_fc) then
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write(stdout,'(5x,''Ekinc='',f15.6,'' Ry,'',f15.6,'' Ha,''&
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&,f15.6,'' eV'')')&
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ekinc, ekinc*0.5_dp, ekinc*rytoev_fact
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write(stdout,'(5x,''Ekinv='',f15.6,'' Ry,'',f15.6,'' Ha,''&
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&,f15.6,'' eV'')')&
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ekinv, ekinv*0.5_dp, ekinv*rytoev_fact
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write(stdout,*)
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endif
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if (print_fc) write(6,'(/,5x,"Interaction between the nucleus and &
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&the electrons:",/)')
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write(stdout,'(5x,''Encl ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')')&
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encl, encl*0.5_dp, encl*rytoev_fact
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if (print_fc) then
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write(stdout,&
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'(5x,''Enclc='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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enclc, enclc*0.5_dp, enclc*rytoev_fact
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write(stdout,&
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'(5x,''Enclv='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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enclv, enclv*0.5_dp, enclv*rytoev_fact
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write(stdout,*)
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endif
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if (print_fc) write(6,'(/,5x,"Hartree energy:",/)')
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write(stdout,'(5x,''Eh ='',f15.6,'' Ry,'',f15.6, '' Ha,'',f15.6,'' eV'')') &
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ehrt, ehrt*0.5_dp, ehrt*rytoev_fact
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if (print_fc) then
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write(stdout,&
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'(5x,''Ehcc ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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ehrtcc, ehrtcc*0.5_dp, ehrtcc*rytoev_fact
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write(stdout,&
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'(5x,''Ehcv ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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ehrtcv, ehrtcv*0.5_dp, ehrtcv*rytoev_fact
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write(stdout,&
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'(5x,''Ehvv ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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ehrtvv, ehrtvv*0.5_dp, ehrtvv*rytoev_fact
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write(stdout,*)
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endif
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if (print_fc) write(stdout, '(/,5x,''Exchange and correlation energy:'',/)')
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write(stdout,&
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'(5x,''Exc ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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ecxc, ecxc*0.5_dp, ecxc*rytoev_fact
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if (print_fc) write(stdout,*)
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if (ABS(evxt)>0.0_DP) then
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if (verbosity=='high') &
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write(stdout, '(/,5x,''Interaction with the external potential:'')')
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write(stdout,&
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'(5x,''Evxt ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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evxt, evxt*0.5_dp, evxt*rytoev_fact
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endif
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if (print_fc) then
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write(stdout, '(/,5x,''Estimated frozen-core energy from all-electron calculation:'')')
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write(stdout, '(5x,''Efc = Ekinv + Enclv + Ehvv + Ehcv + Exc'')')
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write(stdout, '(5x,''Ed = Etot - Efc'',/)')
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write(stdout,&
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'(5x,''Efc ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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ae_fc_energy, ae_fc_energy*0.5_dp, ae_fc_energy*rytoev_fact
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write(stdout,&
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'(5x,''Ed ='',f15.6,'' Ry,'',f15.6,'' Ha,'',f15.6,'' eV'')') &
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etot-ae_fc_energy, (etot-ae_fc_energy)*0.5_dp, (etot-ae_fc_energy)*rytoev_fact
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endif
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if (isic.ne.0) then
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write(stdout,*)
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write(stdout,'(5x,"SIC information:")')
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write(stdout,1300) dhrsic, dhrsic*0.5_dp, dhrsic*rytoev_fact
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write(stdout,2310) dxcsic, dxcsic*0.5_dp, dxcsic*rytoev_fact
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write(stdout,2320) dxcsic+dhrsic,(dxcsic+dhrsic)*0.5_dp, &
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(dxcsic+dhrsic)*rytoev_fact
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write(stdout,*)
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write(stdout,2311) ecxc-dxcsic-dhrsic, &
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& (ecxc-dxcsic-dhrsic)*0.5_dp, (ecxc-dxcsic-dhrsic)*rytoev_fact
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write(stdout,2312) ecxc-dhrsic, &
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& (ecxc-dhrsic)*0.5_dp, (ecxc-dhrsic)*rytoev_fact
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write(stdout,2313) ehrt+dhrsic, &
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& (ehrt+dhrsic)*0.5_dp, (ehrt+dhrsic)*rytoev_fact
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1300 format(5x,'Esich=',f15.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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2310 format(5x,'Esicxc=',f14.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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2311 format(5x,'tot-Exc=',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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2312 format(5x,'int-Exc=',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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2313 format(5x,'int-Eh=',f14.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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2320 format(5x,'Esictot=',f13.6,' Ry,',f15.6,' Ha,',f15.6,' eV')
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endif
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500 continue
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write(stdout,1310)
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1310 format(//5x,'normalization and overlap integrals'/)
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do i=1,nwf
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dum=0.0_dp
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do m=1,grid%mesh
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dum=max(dum,abs(psi(m,1,i)))
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if(dum.eq.abs(psi(m,1,i)))im(i)=m
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enddo
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enddo
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charge_large=0.0_DP
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charge_small=0.0_DP
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do i=1,nwf
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do j=i,nwf
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if (ll(i)==ll(j).and.jj(i)==jj(j).and.isw(i).eq.isw(j).and. &
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oc(i).ge.-1.d-12.and.oc(j).ge.-1.d-12) then
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if (rel<2) then
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do m=1,grid%mesh
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work(m)=psi(m,1,i)*psi(m,1,j)
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enddo
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else
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do m=1,grid%mesh
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work(m)=psi(m,1,i)*psi(m,1,j)+psi(m,2,i)*psi(m,2,j)
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enddo
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if (i==j) then
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do m=1,grid%mesh
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work1(m)=psi(m,1,i)*psi(m,1,j)
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work2(m)=psi(m,2,i)*psi(m,2,j)
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enddo
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endif
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endif
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sij = int_0_inf_dr(work,grid,grid%mesh,2*ll(i)+2)
|
|
if (i.eq.j) then
|
|
do m=1,grid%mesh
|
|
work(m)=work(m)*grid%r(m)
|
|
enddo
|
|
ravg = int_0_inf_dr(work,grid,grid%mesh,2*ll(i)+3)
|
|
do m=1,grid%mesh
|
|
work(m)=work(m)*grid%r(m)
|
|
enddo
|
|
r2avg = int_0_inf_dr(work,grid,grid%mesh,2*ll(i)+4)
|
|
write(stdout,1400) el(i),el(j),sij, ravg, r2avg, grid%r(im(i))
|
|
IF (rel==2.and.verbosity=='high') THEN
|
|
sij1 = int_0_inf_dr(work1,grid,grid%mesh,2*ll(i)+2)
|
|
sij2 = int_0_inf_dr(work2,grid,grid%mesh,2*ll(i)+2)
|
|
WRITE(stdout,'(5x,"LC norm =",f12.8,&
|
|
&" + SC norm =",f12.8," =",f12.8 )') sij1, sij2,&
|
|
sij1+sij2
|
|
charge_large=charge_large + oc(i)*sij1
|
|
charge_small=charge_small + oc(i)*sij2
|
|
ENDIF
|
|
else
|
|
write(stdout,1401) el(i),el(j),sij
|
|
endif
|
|
endif
|
|
enddo
|
|
enddo
|
|
1400 format(5x,'s(',a2,'/',a2,') =',f10.6,2x, &
|
|
'<r> =',f9.4,2x,'<r2> =',f10.4,2x,'r(max) =',f9.4)
|
|
1401 format(5x,'s(',a2,'/',a2,') =',f10.6)
|
|
|
|
IF (rel==2.and.verbosity=='high'.and..not.noscf) &
|
|
write(stdout,'(/,5x,"LC charge =",f12.8," + SC charge =",&
|
|
& f12.8," =",f12.8)') charge_large, charge_small, &
|
|
charge_large+charge_small
|
|
|
|
if (file_wavefunctions.ne.' ') then
|
|
nomefile=TRIM(file_wavefunctions)
|
|
suffix(1) = ' '
|
|
ismax=1
|
|
if (rel == 2 .and. lsmall ) then
|
|
suffix(2) = '.small'
|
|
ismax=2
|
|
else if ( rel < 2 .and. nspin == 2 ) then
|
|
suffix(1) = '.up'
|
|
suffix(2) = '.dw'
|
|
ismax=2
|
|
end if
|
|
do is=1,ismax
|
|
nomefile=TRIM(file_wavefunctions)//TRIM(suffix(is))
|
|
counter=1
|
|
if ( rel < 2 ) then
|
|
do i=nwf,1,-1
|
|
if ( isw(i)==is ) then
|
|
elaux(counter)=el(i)
|
|
psiaux(:,counter)=psi(:,1,i)
|
|
counter=counter+1
|
|
if (counter>max_out_wfc) exit
|
|
end if
|
|
enddo
|
|
else
|
|
do i=nwf,1,-1
|
|
elaux(counter)=el(i)
|
|
psiaux(:,counter)=psi(:,is,i)
|
|
counter=counter+1
|
|
if (counter>max_out_wfc) exit
|
|
enddo
|
|
endif
|
|
call write_wfcfile(nomefile,psiaux,elaux,counter-1)
|
|
enddo
|
|
endif
|
|
|
|
if (file_charge.ne.' ') then
|
|
if (ionode) &
|
|
open(unit=20,file=file_charge, status='unknown', iostat=ios, err=100 )
|
|
100 call mp_bcast(ios, ionode_id)
|
|
call errore('write_results','opening file'//file_charge,abs(ios))
|
|
if (ionode) then
|
|
IF (lsd<1) THEN
|
|
do n=1,grid%mesh
|
|
write(20,'(2e20.9)') grid%r(n), rho(n,1)
|
|
enddo
|
|
ELSE
|
|
do n=1,grid%mesh
|
|
write(20,'(3e20.9)') grid%r(n), rho(n,1), rho(n,2)
|
|
enddo
|
|
ENDIF
|
|
close(20)
|
|
endif
|
|
endif
|
|
|
|
write(stdout,'(/,5x,24(''-''), '' End of All-electron run '',24(''-''),/)')
|
|
|
|
return
|
|
end subroutine write_results
|