2003-01-20 05:58:50 +08:00
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!
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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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2003-02-08 00:04:36 +08:00
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subroutine dv_of_drho (mode, dvscf, flag)
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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!
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! This routine computes the change of the self consistent potential
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! due to the perturbation.
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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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use funct
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use pwcom
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2004-01-23 23:08:03 +08:00
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USE kinds, only : DP
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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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2003-02-08 00:04:36 +08:00
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integer :: mode
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2003-01-20 05:58:50 +08:00
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! input: the mode to do
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2005-08-28 22:09:42 +08:00
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complex(DP) :: dvscf (nrxx, nspin)
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2003-01-20 05:58:50 +08:00
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! input: the change of the charge,
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! output: change of the potential
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2003-02-08 00:04:36 +08:00
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logical :: flag
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2003-01-20 05:58:50 +08:00
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! input: if true add core charge
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2003-02-08 00:04:36 +08:00
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integer :: ir, is, is1, ig
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2003-01-20 05:58:50 +08:00
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! counter on r vectors
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! counter on spin polarizations
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! counter on g vectors
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2005-08-28 22:09:42 +08:00
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real(DP) :: qg2, fac
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2003-01-20 05:58:50 +08:00
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! the modulus of (q+G)^2
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! the structure factor
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2005-08-28 22:09:42 +08:00
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complex(DP), allocatable :: dvaux (:,:), drhoc (:)
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2003-01-20 05:58:50 +08:00
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! auxiliary variable for potential
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! the change of the core charge
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2003-02-08 00:04:36 +08:00
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call start_clock ('dv_of_drho')
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allocate (dvaux( nrxx, nspin))
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allocate (drhoc( nrxx))
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2003-01-20 05:58:50 +08:00
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!
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! the exchange-correlation contribution is computed in real space
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!
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2004-03-07 21:47:42 +08:00
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dvaux (:,:) = (0.d0, 0.d0)
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2003-01-20 05:58:50 +08:00
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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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fac = 1.d0 / DBLE (nspin)
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if (nlcc_any.and.flag) then
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call addcore (mode, drhoc)
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do is = 1, nspin
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rho(:, is) = rho(:, is) + fac * rho_core (:)
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dvscf(:, is) = dvscf(:, is) + fac * drhoc (:)
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enddo
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endif
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do is = 1, nspin
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do is1 = 1, nspin
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do ir = 1, nrxx
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2003-04-29 19:20:28 +08:00
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dvaux(ir,is) = dvaux(ir,is) + dmuxc(ir,is,is1) * dvscf(ir,is1)
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enddo
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enddo
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enddo
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!
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! add gradient correction to xc, NB: if nlcc is true we need to add here
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! its contribution. grho contains already the core charge
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!
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if (igcx /= 0 .or. igcc /= 0) call dgradcorr &
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2003-01-20 05:58:50 +08:00
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(rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, &
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dvscf, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nspin, nl, ngm, g, &
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alat, omega, dvaux)
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2003-02-08 00:04:36 +08:00
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if (nlcc_any.and.flag) then
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do is = 1, nspin
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rho(:, is) = rho(:, is) - fac * rho_core (:)
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dvscf(:, is) = dvscf(:, is) - fac * drhoc (:)
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enddo
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endif
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!
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! copy the total (up+down) delta rho in dvscf(*,1) and go to G-space
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!
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2004-03-07 21:47:42 +08:00
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if (nspin == 2) then
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dvscf(:,1) = dvscf(:,1) + dvscf(:,2)
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end if
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!
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2003-04-29 19:20:28 +08:00
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call cft3 (dvscf, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1)
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2003-01-20 05:58:50 +08:00
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!
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! hartree contribution is computed in reciprocal space
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!
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2003-02-08 00:04:36 +08:00
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do is = 1, nspin
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call cft3 (dvaux (1, is), nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1)
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do ig = 1, ngm
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qg2 = (g(1,ig)+xq(1))**2 + (g(2,ig)+xq(2))**2 + (g(3,ig)+xq(3))**2
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if (qg2 > 1.d-8) then
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dvaux(nl(ig),is) = dvaux(nl(ig),is) + &
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e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2)
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endif
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enddo
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!
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! and transformed back to real space
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!
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2003-04-29 19:20:28 +08:00
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call cft3 (dvaux (1, is), nr1, nr2, nr3, nrx1, nrx2, nrx3, +1)
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enddo
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!
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! at the end the two contributes are added
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!
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2004-03-07 21:47:42 +08:00
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dvscf (:,:) = dvaux (:,:)
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2003-01-20 05:58:50 +08:00
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!
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2003-02-08 00:04:36 +08:00
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deallocate (drhoc)
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deallocate (dvaux)
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2003-01-20 05:58:50 +08:00
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2003-02-08 00:04:36 +08:00
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call stop_clock ('dv_of_drho')
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return
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2003-01-20 05:58:50 +08:00
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end subroutine dv_of_drho
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