mirror of https://gitlab.com/QEF/q-e.git
338 lines
12 KiB
Fortran
338 lines
12 KiB
Fortran
!
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! Copyright (C) 2001 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 readvan (is, iunps)
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!---------------------------------------------------------------------
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!
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! This routine reads the quantities which defines the Vanderbilt
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! pseudopotential from the file produced by the atomic program.
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! It is compatible only with the last versions of the atomic code
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! 6.0.0 or later.
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! In particular the Herman Skillman mesh is no more supported.
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! It assume multiple rinner values.
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!
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USE kinds, only: dp
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USE parameters, ONLY: nchix, lmaxx, nbrx, ndmx, npsx, nqfx, lqmax
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use atom, only: zmesh, mesh,dx, r, rab, chi, oc, nchi, lchi, &
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rho_at, rho_atc, nlcc
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use pseud, only: zp, lmax, lloc
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use uspp_param, only: vloc_at, dion, betar, qqq, qfcoef, qfunc, nqf, nqlc, &
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rinner, nbeta, kkbeta, lll, iver, ifqopt, psd, tvanp
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use funct, only: dft, which_dft
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implicit none
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!
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! First the arguments passed to the subroutine
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!
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integer :: is, iunps
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! The number of the pseudopotential
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! The unit of the pseudo file
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!
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! The local variables which are used to read the Vanderbilt file.
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! They are used only for the pseudopotential report. They are no
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! longer used in the rest of the code.
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!
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real(kind=DP) :: exfact, etotpseu, wwnl (nchix), ee (nchix), eloc, &
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dummy, rc (lmaxx + 1), eee (nbrx), ddd (nbrx, nbrx), rcloc, ru(ndmx)
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! index of the exchange and correlation use
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! total pseudopotential energy
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! the occupation of the valence states
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! the energy of the valence states
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! energy of the local potential
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! dummy real variable
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! the cut-off radii of the pseudopotential
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! energies of the beta function
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! the screened D_{\mu,\nu} parameters
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! the cut-off radius of the local potential
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! the total charge density
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integer :: ios, idmy (3), i, nnlz (nchix), keyps, ifpcor, irel, &
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iptype (nbrx), npf, lp, l, mb, nb, ir
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! integer variable for I/O control
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! Contains the date of creation of the pseu
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! Dummy counter
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! The nlm values of the valence states
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! the type of pseudopotential. Only US allo
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! if = 1 the pseudopotential has nlcc
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! it says if the pseudopotential is relativ
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! more recent parameters
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! as above
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! counter on Q angular momenta
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! counter on angular momenta
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! beta function counter
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! beta function counter
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! mesh points counter
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character (len=20) :: line, xctit
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! The title of the pseudopotential
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! Name of the xctype
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!
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! We first check the input variables
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!
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if (is.lt.0.or.is.gt.npsx) call errore ('readvan', 'Wrong is number &', 1)
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read (iunps, '(6i5)', err = 100, iostat = ios) (iver (i, is) , i = 1, 3) ,&
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(idmy (i) , i = 1, 3)
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if (iver (1, is) .lt.6) then
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call errore ('readvan', 'This version is too old', iver (1, is) )
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elseif (iver (1, is) .gt.7) then
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call errore ('readvan', 'This version is too new', iver (1, is) )
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endif
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read (iunps, '(a20,3f15.9)', err = 100, iostat = ios) line, zmesh &
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(is) , zp (is) , exfact
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if (exfact.eq.0) then
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dft = 'PZ'
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elseif (exfact.eq.1) then
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dft = 'BLYP'
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elseif (exfact.eq. - 5.or.exfact.eq.3) then
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dft = 'BP'
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elseif (exfact.eq. - 6.or.exfact.eq.4) then
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dft = 'PW91'
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elseif (exfact.eq.5) then
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dft = 'PBE'
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else
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call errore ('readvan', 'Wrong xc in pseudopotential', 1)
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endif
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call which_dft (dft)
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read (iunps, '(2i5,1pe19.11)', err = 100, iostat = ios) nchi (is) &
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, mesh (is) , etotpseu
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!
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! Test the input values
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!
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if (nchi (is) .gt.nchix) call errore ('readvan', 'nchi> nchix', &
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nchi (is) )
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if (nchi (is) .lt.0) call errore ('readvan', 'wrong nchi ', is)
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if (mesh (is) > ndmx .or. mesh (is) <= 0) call errore ('readvan', &
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'wrong mesh', is)
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if (zp (is) .le.0.d0) call errore ('readvan', 'wrong zp', is)
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!
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! Set the pseudopotential name
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!
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psd (is) = line (1:2)
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!
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! The next 3 parameters are not passed to the rest.
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! No control on them
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!
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read (iunps, '(i5,2f15.9)', err = 100, iostat = ios) (nnlz (nb) , &
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wwnl (nb) , ee (nb) , nb = 1, nchi (is) )
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read (iunps, '(2i5,f15.9)', err = 100, iostat = ios) keyps, &
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ifpcor, dummy
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if (keyps.ne.3) call errore ('readvan', 'keyps .ne. 3', keyps)
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!
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! If this atom has nlcc set the appropriate variables
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!
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if (ifpcor.eq.1) then
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nlcc (is) = .true.
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else
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nlcc (is) = .false.
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endif
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!
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! Read information on the angular momenta, and on Q pseudization
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!
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read (iunps, '(2i5,f9.5,2i5,f9.5)', err = 100, iostat = ios) lmax &
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(is) , lloc (is) , eloc, ifqopt (is) , nqf (is) , dummy
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!
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! NB: In the Vanderbilt atomic code the angular momenta goes
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! from 1 to lmax+1. In our code from 0 to lmax. In this routine
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! we use the Vanderbilt convention up to the end. Then we change
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! to interface with the rest of the code.
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!
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if (lmax (is) .gt.lmaxx + 1.or.lmax (is) .le.0) call errore (' read &
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&van', 'Wrong lmax', lmax (is) )
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if (lloc (is) .eq. - 1) lloc (is) = lmax (is) + 1
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if (lloc (is) .gt.lmax (is) + 1.or.lloc (is) .lt.0) call errore ( &
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'readvan', 'wrong lloc', is)
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if (nqf (is) > nqfx .or. nqf (is) < 0) call errore (' readvan', &
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'Wrong nqf', nqf (is) )
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if (ifqopt (is) .lt.0) call errore ('readvan', 'wrong ifqopt', is)
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!
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! Reads and test the values of rinner
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!
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read (iunps, *, err = 100, iostat = ios) (rinner (lp, is), &
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lp = 1, lmax (is) * 2 - 1)
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do lp = 1, lmax (is) * 2 - 1
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if (rinner (lp, is) .lt.0.d0) call errore ('readvan', 'Wrong rinner', is)
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enddo
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read (iunps, '(i5)', err = 100, iostat = ios) irel
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!
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! set the number of angular momentum terms in q_ij to read in
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!
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nqlc (is) = 2 * lmax (is) - 1
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if (nqlc (is) .gt.lqmax.or.nqlc (is) .lt.0) call errore (' readvan', &
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&'Wrong nqlc', nqlc (is) )
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) (rc (l) , l = &
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1, lmax (is) )
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!
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! reads the number of beta functions
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!
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read (iunps, '(2i5)', err = 100, iostat = ios) nbeta (is) , &
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kkbeta (is)
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if (nbeta (is) .gt.nbrx.or.nbeta (is) .lt.0) call errore ( &
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'readvan', 'wrong nbeta', is)
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if (kkbeta (is) .gt.mesh (is) .or.kkbeta (is) .lt.0) call errore ( &
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'readvan', 'wrong kkbeta', is)
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!
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! Now reads the main Vanderbilt parameters
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!
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do nb = 1, nbeta (is)
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read (iunps, '(i5)', err = 100, iostat = ios) lll (nb, is)
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) eee (nb) , &
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(betar (ir, nb, is) , ir = 1, kkbeta (is) )
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if (lll (nb, is) .gt.lmaxx.or.lll (nb, is) .lt.0)&
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call errore ('readvan', ' wrong lll ', is)
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do mb = nb, nbeta (is)
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) &
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dion (nb, mb, is) , ddd (nb, mb) , qqq (nb, mb, is), &
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(qfunc (ir, nb, mb, is), ir = 1, kkbeta (is) ) , &
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( (qfcoef (i, lp, nb, mb, is) , i = 1, nqf(is) ) , lp = 1, nqlc(is) )
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!
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! Use the symmetry of the coefficients
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!
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dion (mb, nb, is) = dion (nb, mb, is)
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qqq (mb, nb, is) = qqq (nb, mb, is)
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do ir = 1, kkbeta (is)
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qfunc (ir, mb, nb, is) = qfunc (ir, nb, mb, is)
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enddo
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do i = 1, nqf (is)
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do lp = 1, nqlc (is)
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qfcoef (i, lp, mb, nb, is) = qfcoef (i, lp, nb, mb, is)
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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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! for versions later than 7.2
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!
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if (10 * iver (1, is) + iver (2, is) .ge.72) then
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read (iunps, '(6i5)', err = 100, iostat = ios) (iptype (nb) , &
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nb = 1, nbeta (is) )
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read (iunps, '(i5,f15.9)', err = 100, iostat = ios) npf, dummy
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endif
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!
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! reads the local potential of the vanderbilt
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!
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) rcloc, &
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(vloc_at (ir, is) , ir = 1, mesh (is) )
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!
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! If present reads the core charge
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!
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if (nlcc (is) ) then
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if (iver (1, is) .ge.7) read (iunps, '(1p4e19.11)', err = 100, &
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iostat = ios) dummy
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) &
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(rho_atc ( ir, is) , ir = 1, mesh (is) )
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endif
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!
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! Reads the total atomic charge and forgets
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!
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) (ru (ir) , &
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ir = 1, mesh (is) )
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!
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! Reads the valence atomic charge
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!
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) (rho_at (ir,is) , &
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ir = 1, mesh (is) )
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!
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! Reads the mesh
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!
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) (r (ir, is) , &
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ir = 1, mesh (is) )
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read (iunps, '(1p4e19.11)', err = 100, iostat = ios) (rab (ir, is), &
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ir = 1, mesh (is) )
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!
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! For compatibility with rho_atc in the non-US case
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!
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if (nlcc (is) ) then
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do ir = 2, mesh (is)
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rho_atc (ir, is) = rho_atc (ir, is) / 4.0 / 3.14159265 / r(ir,is)**2
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enddo
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rho_atc (1, is) = 0.d0
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endif
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!
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! Put the local potential in the variables of the code, with the same
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! units
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!
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lloc (is) = 0
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do ir = 2, mesh (is)
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vloc_at (ir, is) = vloc_at (ir, is) / r (ir, is)
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enddo
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vloc_at (1, is) = vloc_at (2, is)
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!
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! Set lmax in the range 0-lmax
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!
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lmax (is) = lmax (is) - 1
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!
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! Reads the wavefunctions of the atom
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!
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if (iver (1, is) .ge.7) then
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read (iunps, *, err = 100, iostat = ios) i
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if (i.ne.nchi (is) ) call errore ('readvan', &
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& 'unexpected or unimplemented case', 1)
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endif
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read (iunps, *, err = 100, iostat = ios) ( (chi (ir, nb, is), &
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ir = 1, mesh (is) ), nb = 1, nchi (is) )
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do nb = 1, nchi (is)
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i = nnlz (nb) / 100
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lchi (nb, is) = nnlz (nb) / 10 - i * 10
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enddo
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100 call errore ('readvan', 'error reading pseudo file', abs (ios) )
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!
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! Here we write on output information on the pseudopotential
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!
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if (exfact.eq.0.) xctit = ' ceperley-alder'
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if (exfact.eq. - 1.) xctit = ' wigner'
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if (exfact.eq. - 2.) xctit = ' hedin-lundqvist'
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if (exfact.eq. - 3.) xctit = ' gunnarson-lundqvist'
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if (exfact.gt.0.) xctit = ' slater x-alpha'
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! WRITE( stdout,200) is
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200 format (/4x,60('=')/4x,'| pseudopotential report', &
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& ' for atomic species:',i3,11x,'|')
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! WRITE( stdout,300) 'pseudo potential version', iver(1,is),
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! + iver(2,is), iver(3,is)
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300 format (4x,'| ',1a30,3i4,13x,' |' /4x,60('-'))
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! WRITE( stdout,400) line, xctit
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400 format (4x,'| ',2a20,' exchange-corr |')
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! WRITE( stdout,500) zmesh(is), is, zp(is), exfact
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500 format (4x,'| z =',f5.0,4x,'zv(',i2,') =',f5.0,4x,'exfact =', &
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& f10.5, 9x,'|')
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! WRITE( stdout,600) ifpcor, etotpseu
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600 format (4x,'| ifpcor = ',i2,10x,' atomic energy =',f10.5, &
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& ' Ry',6x,'|')
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! WRITE( stdout,700)
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700 format(4x,'| index orbital occupation energy',14x,'|')
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! WRITE( stdout,800) ( nb, nnlz(nb), wwnl(nb), ee(nb), nb=1,nchi(is) )
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800 format(4x,'|',i5,i11,5x,f10.2,f12.2,15x,'|')
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900 format('(4x,"| rinner =",',i1,'f8.4,',i2,'x,"|")')
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! WRITE( stdout,1000)
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1000 format(4x,'| new generation scheme:',32x,'|')
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! WRITE( stdout,1100) nbeta(is),kkbeta(is),rcloc
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1100 format(4x,'| nbeta = ',i2,5x,'kkbeta =',i5,5x, &
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& 'rcloc =',f10.4,4x,'|'/ &
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& 4x,'| ibeta l epsilon rcut',25x,'|')
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do nb = 1, nbeta (is)
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lp = lll (nb, is) + 1
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! WRITE( stdout,1200) nb,lll(nb,is),eee(nb),rc(lp)
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1200 format (4x,'|',5x,i2,6x,i2,4x,2f7.2,25x,'|')
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enddo
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! WRITE( stdout,1300)
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1300 format (4x,60('='))
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return
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end subroutine readvan
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