2003-01-20 05:58:50 +08:00
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!
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2003-04-08 15:13:30 +08:00
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! Copyright (C) 2001-2003 PWSCF group
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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subroutine zstar_eu
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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! calculate the effective charges Z(E,Us) (E=scf,Us=bare)
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!
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! epsil =.true. is needed for this calculation to be meaningful
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!
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2004-06-26 01:25:37 +08:00
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#include "f_defs.h"
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2004-06-12 21:44:18 +08:00
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!
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USE ions_base, ONLY : nat, zv, ityp
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2003-11-06 03:01:20 +08:00
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USE io_global, ONLY : stdout
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2003-11-10 02:30:08 +08:00
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USE io_files, ONLY: iunigk
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2003-02-08 00:04:36 +08:00
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use pwcom
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2003-11-09 18:42:50 +08:00
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USE wavefunctions_module, ONLY: evc
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2004-01-23 23:08:03 +08:00
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USE kinds, only : DP
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2003-02-08 00:04:36 +08:00
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use phcom
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implicit none
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2003-01-20 05:58:50 +08:00
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integer :: ibnd, ipol, jpol, icart, na, nu, mu, imode0, irr, &
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imode, nrec, mode, ik
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2004-03-07 21:47:42 +08:00
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! counters
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2005-08-28 22:09:42 +08:00
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real(DP) :: work (3, 3, nat), weight
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2003-01-20 05:58:50 +08:00
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! auxiliary space
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2005-08-28 22:09:42 +08:00
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complex(DP), external :: ZDOTC
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2003-01-20 05:58:50 +08:00
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! scalar product
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2004-03-07 21:47:42 +08:00
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!
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2003-10-24 23:57:43 +08:00
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call start_clock ('zstar_eu')
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2004-03-07 21:47:42 +08:00
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zstareu0(:,:) = (0.d0,0.d0)
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zstareu (:,:,:) = 0.d0
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2003-01-21 23:25:13 +08:00
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2004-03-07 21:47:42 +08:00
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if (nksq > 1) rewind (iunigk)
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2003-02-08 00:04:36 +08:00
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do ik = 1, nksq
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2004-03-07 21:47:42 +08:00
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if (nksq > 1) read (iunigk) npw, igk
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2003-02-08 00:04:36 +08:00
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npwq = npw
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weight = wk (ik)
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2004-03-07 21:47:42 +08:00
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if (nksq > 1) call davcio (evc, lrwfc, iuwfc, ik, - 1)
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2003-02-08 00:04:36 +08:00
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call init_us_2 (npw, igk, xk (1, ik), vkb)
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imode0 = 0
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do irr = 1, nirr
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do imode = 1, npert (irr)
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mode = imode+imode0
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2003-04-08 15:13:30 +08:00
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dvpsi(:,:) = (0.d0, 0.d0)
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2003-01-20 05:58:50 +08:00
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!
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! recalculate DeltaV*psi(ion) for mode nu
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!
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2003-10-16 22:39:25 +08:00
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call dvqpsi_us (ik, mode, u (1, mode), .not.okvan)
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2003-02-08 00:04:36 +08:00
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do jpol = 1, 3
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nrec = (jpol - 1) * nksq + ik
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2003-01-20 05:58:50 +08:00
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!
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! read DeltaV*psi(scf) for electric field in jpol direction
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!
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2003-02-08 00:04:36 +08:00
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call davcio (dpsi, lrdwf, iudwf, nrec, - 1)
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do ibnd = 1, nbnd
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2003-01-21 23:25:13 +08:00
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zstareu0(jpol,mode)=zstareu0(jpol, mode)-2.d0*weight*&
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ZDOTC(npw,dpsi(1,ibnd),1,dvpsi(1,ibnd),1)
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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enddo
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2003-02-08 00:04:36 +08:00
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imode0 = imode0 + npert (irr)
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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2003-10-16 22:39:25 +08:00
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!
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! Now we add the terms which are due to the USPP
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!
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if (okvan) call zstar_eu_us
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2003-02-21 22:57:00 +08:00
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#ifdef __PARA
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2003-02-08 00:04:36 +08:00
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call reduce (18 * nat, zstareu0)
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call poolreduce (18 * nat, zstareu0)
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2003-01-20 05:58:50 +08:00
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#endif
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!
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! bring the mode index to cartesian coordinates
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!
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2003-02-08 00:04:36 +08:00
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do jpol = 1, 3
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do mu = 1, 3 * nat
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na = (mu - 1) / 3 + 1
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icart = mu - 3 * (na - 1)
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do nu = 1, 3 * nat
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2004-03-07 21:47:42 +08:00
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zstareu (jpol, icart, na) = zstareu (jpol, icart, na) + &
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General cleanup of intrinsic functions:
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-27 01:44:42 +08:00
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CONJG(u (mu, nu) ) * zstareu0 (jpol, nu)
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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enddo
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2004-03-07 21:47:42 +08:00
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!
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work(:,:,:) = 0.d0
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2003-01-20 05:58:50 +08:00
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!
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! bring to crystal axis for symmetrization
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! NOTA BENE: the electric fields are already in crystal axis
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!
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2003-02-08 00:04:36 +08:00
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do na = 1, nat
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do ipol = 1, 3
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do jpol = 1, 3
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do icart = 1, 3
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2003-01-20 05:58:50 +08:00
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work (jpol, ipol, na) = work (jpol, ipol, na) + zstareu (jpol, &
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icart, na) * at (icart, ipol)
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enddo
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enddo
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enddo
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enddo
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2003-10-16 22:39:25 +08:00
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2003-11-06 03:01:20 +08:00
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! WRITE( stdout,'(/,10x,"Effective charges E-U in crystal axis ",/)')
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2003-01-20 05:58:50 +08:00
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! do na=1,nat
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2003-11-06 03:01:20 +08:00
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! WRITE( stdout,'(10x," atom ",i6)') na
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! WRITE( stdout,'(10x,"(",3f15.5," )")') ((work(jpol,ipol,na),
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2003-01-20 05:58:50 +08:00
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! + ipol=1,3),jpol=1,3)
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! enddo
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2003-02-08 00:04:36 +08:00
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call symz (work, nsym, s, nat, irt)
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do na = 1, nat
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call trntns (work (1, 1, na), at, bg, 1)
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2003-01-20 05:58:50 +08:00
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enddo
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2004-03-07 21:47:42 +08:00
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zstareu(:,:,:) = work(:,:,:)
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2003-01-20 05:58:50 +08:00
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!
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! add the diagonal part
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!
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2003-02-08 00:04:36 +08:00
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do ipol = 1, 3
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do na = 1, nat
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2003-10-16 22:39:25 +08:00
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zstareu (ipol, ipol, na) = zstareu (ipol, ipol, na) + zv (ityp ( na) )
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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2003-10-24 23:57:43 +08:00
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2003-11-06 03:01:20 +08:00
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WRITE( stdout, '(/,10x,"Effective charges E-U in cartesian axis ",/)')
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2003-02-08 00:04:36 +08:00
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do na = 1, nat
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2003-11-06 03:01:20 +08:00
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WRITE( stdout, '(10x," atom ",i6)') na
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WRITE( stdout, '(10x,"(",3f15.5," )")') ( (zstareu (ipol, jpol, na) &
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2004-08-27 17:00:02 +08:00
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, jpol = 1, 3) , ipol = 1, 3)
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2003-01-20 05:58:50 +08:00
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enddo
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2003-10-24 23:57:43 +08:00
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call stop_clock ('zstar_eu')
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2003-02-08 00:04:36 +08:00
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return
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2003-01-20 05:58:50 +08:00
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end subroutine zstar_eu
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