mirror of https://gitlab.com/QEF/q-e.git
391 lines
9.6 KiB
Fortran
391 lines
9.6 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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program efg
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!-----------------------------------------------------------------------
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use kinds, only : DP
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use io_files, only : nd_nmbr,prefix, outdir, tmp_dir
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use parameters, only : ntypx, lmaxx
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use paw, only : read_recon, paw_nbeta, aephi, psphi
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USE ions_base, ONLY : ntyp => nsp
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USE io_global, ONLY : ionode, ionode_id
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use mp, only : mp_bcast
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implicit none
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character (len=256) :: filerec(ntypx)
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real(DP) :: Q(ntypx), rc(ntypx,0:lmaxx)
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integer :: ios
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integer :: nt, il
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namelist / inputpp / prefix, filerec, Q, outdir, rc
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call start_postproc(nd_nmbr)
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!
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! set default value
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!
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prefix = 'pwscf'
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outdir = './'
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Q=1.d0
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rc = 1.6d0
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if ( ionode ) then
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!
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read (5, inputpp, err=200, iostat=ios)
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200 call errore('efg.x', 'reading inputpp namelist', abs(ios))
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tmp_dir = trim(outdir)
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end if
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!
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! ... Broadcast variables
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!
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CALL mp_bcast( prefix, ionode_id )
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CALL mp_bcast(tmp_dir, ionode_id )
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CALL mp_bcast(filerec, ionode_id )
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CALL mp_bcast( Q, ionode_id )
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CALL mp_bcast( rc, ionode_id )
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call read_file
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call openfil_pp
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call read_recon(filerec)
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do nt=1,ntyp
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do il = 1,paw_nbeta(nt)
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psphi(nt,il)%label%rc = rc(nt,psphi(nt,il)%label%l)
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aephi(nt,il)%label%rc = rc(nt,aephi(nt,il)%label%l)
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enddo
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enddo
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call do_efg(Q)
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call stop_pp
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stop
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end program efg
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subroutine do_efg(Q)
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use io_files, only: nd_nmbr
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USE io_global, ONLY : stdout
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use kinds ,only : DP
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use parameters ,only: ntypx
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use constants, only: pi,tpi,fpi,ANGSTROM_AU,rytoev,ELECTRONVOLT_SI
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use scf, only: rho !rho
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use gvect, only: nr1,nr2,nr3,nrx1,nrx2,nrx3,nrxx,&
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g,gg,nl,gstart,ngm !gvectors and parameters for the FFT
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use cell_base , only: at,bg !parameters of the cell
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USE ions_base, ONLY : nat, atm, tau, ityp, zv
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use symme , only: nsym, s, irt
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implicit none
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real(DP) :: Q(ntypx), eta, Cq
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real(DP) :: fac, trace, arg, e2
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integer :: alpha, beta, ig, na, i
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complex(DP), allocatable:: aux(:)
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complex(DP), allocatable:: efgg_el(:,:,:),efgr_el(:,:,:)
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complex(DP), allocatable:: efg_io(:,:,:)
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real(DP), allocatable:: zion(:), efg_corr_tens(:,:,:), efg(:,:,:)
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real(DP):: efg_eig(3), v(3)
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complex(DP) :: work(3,3), efg_vect(3,3)
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allocate(aux(nrxx))
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allocate(efgg_el(nrxx,3,3))
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allocate(efgr_el(nat,3,3))
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allocate(efg_io(nat,3,3))
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allocate(zion(nat))
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allocate(efg_corr_tens(3,3,nat))
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allocate(efg(3,3,nat))
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! e2 = 2.d0 ! rydberg
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e2 = 1.d0 ! hartree
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fac= fpi * e2
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aux(:)= rho(:,1)
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efgg_el(:,:,:)=(0.d0,0.d0)
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call cft3(aux,nr1,nr2,nr3,nrx1,nrx2,nrx3,-1)
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!
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!calculation of the electic field gradient in the G-space
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!
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do ig= gstart, ngm
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trace = 1.d0/3.d0 * gg(ig)
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do alpha=1,3
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efgg_el(ig,alpha,alpha)= -trace
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do beta=1,3
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efgg_el(ig,alpha,beta)=(efgg_el(ig,alpha,beta) + &
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g(alpha,ig) * g(beta,ig)) &
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* fac * (aux(nl(ig)))/gg(ig)
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enddo
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enddo
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enddo
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!
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!fourier transform on the atomic position
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!
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efgr_el=(0.d0,0.d0)
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do alpha=1,3
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do beta=1,3
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do na=1,nat
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do ig= gstart, ngm
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arg=(tau(1,na)*g(1,ig)+tau(2,na)*g(2,ig)+tau(3,na)*g(3,ig))*tpi
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efgr_el(na,alpha,beta)=efgr_el(na,alpha,beta)+ &
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efgg_el(ig,alpha,beta) * CMPLX(cos(arg),sin(arg))
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enddo
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enddo
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enddo
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enddo
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#ifdef __PARA
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call reduce (2*3*3*nat, efgr_el) !2*, efgr_el is a complex array
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#endif
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write (stdout,*)
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do na=1,nat
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do beta=1,3
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write (stdout,1000) atm(ityp(na)),na,"efgr_el", &
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(DBLE(efgr_el(na,alpha,beta)) , alpha =1,3 )
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enddo
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write (stdout,*)
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enddo
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1000 FORMAT(1x,a,i3,2x,a,3(1x,f9.6))
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!
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! Ionic contribution
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!
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call ewald_dipole (efg_io, zv)
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do na=1,nat
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do beta=1,3
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write (stdout,1000) atm(ityp(na)),na,"efg_ion", &
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(DBLE(efg_io(na,alpha,beta)) , alpha =1,3 )
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enddo
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write (stdout,*)
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enddo
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call efg_correction(efg_corr_tens)
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!symmetrize efg_tensor
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do na = 1,nat
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call trntns (efg_corr_tens(:,:,na),at, bg, -1)
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enddo
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call symz(efg_corr_tens, nsym, s, nat, irt)
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do na = 1,nat
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call trntns (efg_corr_tens(:,:,na),at, bg, 1)
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enddo
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!
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! print results
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!
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do na=1,nat
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do beta=1,3
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write (stdout,1000) atm(ityp(na)),na,"efg_corr", &
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(2*DBLE(efg_corr_tens(alpha,beta,na)) , alpha =1,3 )
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enddo
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write (stdout,*)
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enddo
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do na=1,nat
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efg(:,:,na)=DBLE(2*efg_corr_tens(:,:,na)+efgr_el(na,:,:)+ &
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efg_io(na,:,:))
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do beta=1,3
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write (stdout,1000) atm(ityp(na)),na,"efg",&
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(efg(alpha,beta,na),alpha=1,3)
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enddo
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write (stdout,*)
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do alpha=1,3
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do beta=1,3
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work(beta,alpha)=CMPLX(efg(alpha,beta,na),0.d0)
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enddo
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enddo
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!
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! diagonalise the tensor to extract the quadrupolar parameters Cq and eta
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!
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call cdiagh(3,work,3,efg_eig,efg_vect)
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v(2)=efg_eig(2)
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if (abs(efg_eig(1))>abs(efg_eig(3))) then
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v(1)=efg_eig(1)
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v(3)=efg_eig(3)
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else
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v(1)=efg_eig(3)
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v(3)=efg_eig(1)
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endif
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if (abs(v(1))<1e-5) then
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eta=0.d0
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else
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eta=(v(2)-v(3))/v(1)
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endif
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Cq=v(1)*Q(ityp(na))*rytoev*2.d0*ANGSTROM_AU**2*ELECTRONVOLT_SI*1.e18/6.6262d0
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write (stdout,1200) atm(ityp(na)), na, Q(ityp(na)),Cq,eta
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write (stdout,*)
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enddo
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1200 FORMAT(1x,a,1x,i3,5x,'Q= ',f5.2,' 10e-30 m^2',5x,' Cq=',f9.4,' MHz',5x,'eta= ',f8.5)
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end subroutine do_efg
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subroutine efg_correction(efg_corr_tens)
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use io_files ,only: nwordwfc, iunwfc
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use kinds , only: dp
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use uspp ,only: ap
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use parameters, only: lmaxx, ntypx
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use atom , only: r,rab,msh
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use gvect, only: g,ngm,ecutwfc
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use klist, only: nks, xk, wk
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use cell_base, only: tpiba2
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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use wvfct, only:npwx, nbnd, npw, igk, g2kin
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use wavefunctions_module, only: evc
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use paw, only: paw_vkb, paw_becp, paw_nkb, aephi, psphi, paw_nh, paw_nhtol, &
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paw_nhtom, paw_indv, paw_nbeta
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use constants, only: pi
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implicit none
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integer :: j, ill, nt, ibnd, il1, il2, ik, iat, nbs1, nbs2, kkpsi
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integer :: lm,l,m,m1,m2,lm1,lm2, l1, l2,m3,m4,n,n1,nrc
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integer :: ijkb0,ijkb,ih,jh,na,np,ikb,jkb
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real(DP), allocatable :: at_efg(:,:,:), work(:)
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real(DP) ,intent(out):: efg_corr_tens(3,3,nat)
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complex(DP) , allocatable :: efg_corr(:,:)
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real(DP) :: rc
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allocate (efg_corr(lmaxx**2,nat))
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efg_corr=0.d0
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kkpsi=aephi(1,1)%kkpsi
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allocate (work(kkpsi))
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call init_paw_1
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allocate (at_efg(paw_nkb,paw_nkb,ntypx))
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allocate (paw_vkb( npwx, paw_nkb))
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allocate (paw_becp(paw_nkb, nbnd))
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! rc=1.6d0
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! nrc=count(r(1:msh(1),1).le.rc)
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!
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! calculate radial integration on atom site
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! <aephi|1/r^3|aephi>-<psphi|1/r^3|psphi>
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!
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at_efg=0.d0
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do nt=1,ntyp
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do il1=1,paw_nbeta(nt)
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nrc = psphi(nt,il1)%label%nrc
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do il2=1,paw_nbeta(nt)
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work=0.d0
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do j = 2,nrc
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work(j)=(aephi(nt,il1)%psi(j)*aephi(nt,il2)%psi(j)-&
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psphi(nt,il1)%psi(j)*psphi(nt,il2)%psi(j))/r(j,nt)**3
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enddo
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work(1)=0.d0
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call simpson(nrc,work,rab(:,nt),at_efg(il1,il2,nt))
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enddo
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enddo
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enddo
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!
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! calculation of the reconstruction part
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!
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do ik = 1, nks
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call gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
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call davcio (evc, nwordwfc, iunwfc, ik, - 1)
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call init_paw_2 (npw, igk, xk (1, ik), paw_vkb)
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call ccalbec (paw_nkb, npwx, npw, nbnd, paw_becp, paw_vkb, evc)
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do ibnd = 1, nbnd
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ijkb0 = 0
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do nt = 1, ntyp
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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do ih = 1, paw_nh (nt)
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ikb = ijkb0 + ih
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nbs1=paw_indv(ih,nt)
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l1=paw_nhtol(ih,nt)
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m1=paw_nhtom(ih,nt)
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lm1=m1+l1**2
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do jh = 1, paw_nh (nt)
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jkb = ijkb0 + jh
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nbs2=paw_indv(jh,nt)
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l2=paw_nhtol(jh,nt)
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m2=paw_nhtom(jh,nt)
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lm2=m2+l2**2
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do lm=5,9
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efg_corr(lm,na) = efg_corr(lm,na) + &
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(paw_becp(jkb,ibnd) * CONJG(paw_becp(ikb,ibnd))) &
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* at_efg(nbs1,nbs2,nt) * &
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ap(lm,lm1,lm2) * wk(ik) / 2.d0
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enddo
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enddo
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enddo
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ijkb0 = ijkb0 + paw_nh (nt)
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endif
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enddo
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enddo
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enddo
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enddo
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!
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! transforme in cartesian coordinates
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!
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efg_corr_tens(1,1,:)=DBLE(sqrt(3.d0)*efg_corr(8,:) &
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- efg_corr(5,:))
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efg_corr_tens(2,2,:)=DBLE(-sqrt(3.d0)*efg_corr(8,:)&
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- efg_corr(5,:))
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efg_corr_tens(3,3,:)=DBLE(2.d0*efg_corr(5,:))
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efg_corr_tens(1,2,:)=DBLE(sqrt(3.d0)*efg_corr(9,:))
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efg_corr_tens(2,1,:)=efg_corr_tens(1,2,:)
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efg_corr_tens(1,3,:)=DBLE(-efg_corr(6,:)*sqrt(3.d0))
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efg_corr_tens(3,1,:)=efg_corr_tens(1,3,:)
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efg_corr_tens(2,3,:)=DBLE(-efg_corr(7,:)*sqrt(3.d0))
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efg_corr_tens(3,2,:)=efg_corr_tens(2,3,:)
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efg_corr_tens=-sqrt(4.d0*pi/5.d0)*efg_corr_tens
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deallocate(work)
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deallocate(efg_corr)
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deallocate(at_efg)
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deallocate(paw_vkb)
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end subroutine efg_correction
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