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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2003-02-08 00:04:36 +08:00
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subroutine addnlcc (imode0, drhoscf, npe)
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2003-01-20 05:58:50 +08:00
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!
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! This routine adds a contribution to the dynamical matrix due
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! to the NLCC
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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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2003-01-20 05:58:50 +08:00
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2004-06-12 21:44:18 +08:00
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USE ions_base, ONLY : nat
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2003-01-20 05:58:50 +08:00
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use funct
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2003-02-08 00:04:36 +08:00
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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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2003-01-20 05:58:50 +08:00
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use phcom
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implicit none
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2003-02-08 00:04:36 +08:00
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integer :: imode0, npe
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2003-01-20 05:58:50 +08:00
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! input: the starting mode
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! input: the number of perturbations
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! input: the change of density due to perturbatio
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2003-02-08 00:04:36 +08:00
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complex(kind=DP) :: drhoscf (nrxx, nspin, npertx)
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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 :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1
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! the total number of points
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! counter on perturbations
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! counter on spin
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! counter on representations
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! counter on real space points
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! counter on modes
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complex(kind=DP) :: ZDOTC, dyn1 (3 * nat, 3 * nat)
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! the scalar product function
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! auxiliary dynamical matrix
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2004-03-07 21:47:42 +08:00
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complex(kind=DP), allocatable :: drhoc (:), dvaux (:,:)
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2003-01-20 05:58:50 +08:00
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! the change of the core
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! the change of the potential
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2003-02-08 00:04:36 +08:00
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real(kind=DP) :: fac
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! auxiliary factor
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2003-02-08 00:04:36 +08:00
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if (.not.nlcc_any) return
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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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allocate (drhoc( nrxx))
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allocate (dvaux( nrxx , nspin))
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2003-01-20 05:58:50 +08:00
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2004-03-07 21:47:42 +08:00
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dyn1 (:,:) = (0.d0, 0.d0)
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2003-01-20 05:58:50 +08:00
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!
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! compute the exchange and correlation potential for this mode
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!
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2003-02-08 00:04:36 +08:00
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nrtot = nr1 * nr2 * nr3
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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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do ipert = 1, npe
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mode = imode0 + ipert
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dvaux (:,:) = (0.d0, 0.d0)
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call addcore (mode, drhoc)
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do is = 1, nspin
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call DAXPY (nrxx, fac, rho_core, 1, rho (1, is), 1)
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2003-10-16 22:39:25 +08:00
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call DAXPY (2 * nrxx, fac, drhoc, 1, drhoscf (1, is, ipert), 1)
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enddo
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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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2003-10-16 22:39:25 +08:00
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dvaux (ir, is) = dvaux (ir, is) + dmuxc (ir, is, is1) * &
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drhoscf ( ir, is1, ipert)
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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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2004-03-07 21:47:42 +08:00
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if (igcx /= 0 .or. igcc /= 0) &
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call dgradcorr (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, &
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drhoscf (1, 1, ipert), nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
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nspin, nl, ngm, g, alat, omega, dvaux)
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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 DAXPY (nrxx, - fac, rho_core, 1, rho (1, is), 1)
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call DAXPY (2 * nrxx, - fac, drhoc, 1, drhoscf (1, is, ipert), 1)
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enddo
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mode1 = 0
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do irr = 1, nirr
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do jpert = 1, npert (irr)
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mode1 = mode1 + 1
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call addcore (mode1, drhoc)
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do is = 1, nspin
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dyn1 (mode, mode1) = dyn1 (mode, mode1) + &
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ZDOTC (nrxx, dvaux (1, is), 1, drhoc, 1) * &
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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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omega * fac / DBLE (nrtot)
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enddo
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enddo
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enddo
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enddo
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2003-02-21 22:57:00 +08:00
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#ifdef __PARA
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!
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! collect contributions from all pools (sum over k-points)
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!
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call reduce (18 * nat * nat, dyn1)
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#endif
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dyn (:,:) = dyn(:,:) + dyn1(:,:)
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deallocate (dvaux)
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deallocate (drhoc)
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return
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2003-01-20 05:58:50 +08:00
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end subroutine addnlcc
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