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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2003-02-08 00:04:36 +08:00
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subroutine drhodvus (irr, imode0, dvscfin, npe)
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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 subroutine calculates the term of the dynamical matrix
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! which comes from the interaction of the change of the self consiste
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! potential with the static change of the charge density.
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! This term is non zero only if the charge is augmented.
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!
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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
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2003-02-08 00:04:36 +08:00
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use pwcom
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2007-02-08 21:07:07 +08:00
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USE io_global, ONLY : stdout
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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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2003-02-08 00:04:36 +08:00
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integer :: irr, imode0, npe
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2003-01-20 05:58:50 +08:00
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! input: the irreducible representation
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! input: starting position of this represe
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! input: the number of perturbations
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2005-08-28 22:09:42 +08:00
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complex(DP) :: dvscfin (nrxx, nspin, npe)
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2003-01-20 05:58:50 +08:00
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! input: the change of V_Hxc
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2007-02-08 21:07:07 +08:00
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integer :: ipert, irr1, mode0, mu, is, nu_i, nu_j, nrtot, nspin0
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2004-03-07 21:47:42 +08:00
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! counters
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! mode0: starting position of the represention
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! nrtot: the total number of mesh points
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2003-01-20 05:58:50 +08:00
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2005-08-28 22:09:42 +08:00
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complex(DP) :: dyn1 (3 * nat, 3 * nat)
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2003-01-20 05:58:50 +08:00
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! the dynamical matrix
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2005-08-28 22:09:42 +08:00
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complex(DP), allocatable :: drhous (:,:,:)
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2003-01-20 05:58:50 +08:00
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! the change of the charge
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2005-08-28 22:09:42 +08:00
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complex(DP), external :: ZDOTC
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2003-02-08 00:04:36 +08:00
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if (.not.okvan) return
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2007-02-08 21:07:07 +08:00
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nspin0=nspin
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if (nspin==4.and..not.domag) nspin0=1
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2003-02-08 00:04:36 +08:00
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call start_clock ('drhodvus')
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2004-03-07 21:47:42 +08:00
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allocate (drhous ( nrxx , nspin, npertx))
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dyn1 (:,:) = (0.d0, 0.d0)
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2003-02-08 00:04:36 +08:00
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nrtot = nr1 * nr2 * nr3
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mode0 = 0
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do irr1 = 1, nirr
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do ipert = 1, npert (irr1)
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nu_j = mode0 + ipert
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2004-03-07 21:47:42 +08:00
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call davcio (drhous (1, 1, ipert), lrdrhous, iudrhous, nu_j, - 1)
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2003-01-20 05:58:50 +08:00
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enddo
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2003-02-08 00:04:36 +08:00
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do ipert = 1, npert (irr1)
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nu_j = mode0 + ipert
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do mu = 1, npert (irr)
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nu_i = imode0 + mu
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2007-02-08 21:07:07 +08:00
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do is = 1, nspin0
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2004-03-07 21:47:42 +08:00
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dyn1 (nu_i, nu_j) = dyn1 (nu_i, nu_j) + &
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ZDOTC (nrxx, dvscfin (1,is,mu), 1, drhous (1,is,ipert), 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 / DBLE (nrtot)
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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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mode0 = mode0 + npert (irr1)
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2003-01-20 05:58:50 +08:00
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enddo
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2003-02-08 00:04:36 +08:00
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deallocate (drhous)
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2003-02-21 22:57:00 +08:00
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#ifdef __PARA
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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call poolreduce (18 * nat * nat, dyn1)
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call reduce (18 * nat * nat, dyn1)
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2003-01-20 05:58:50 +08:00
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#endif
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2003-11-06 03:01:20 +08:00
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! WRITE( stdout,*) 'drhodvus dyn1, dyn'
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2003-01-20 05:58:50 +08:00
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! call tra_write_matrix('drhodvus dyn1',dyn1,u,nat)
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! call tra_write_matrix('drhodvus dyn',dyn,u,nat)
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! call stop_ph(.true.)
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2004-03-07 21:47:42 +08:00
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dyn (:,:) = dyn (:,:) + dyn1 (:,:)
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2003-02-08 00:04:36 +08:00
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call stop_clock ('drhodvus')
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return
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2003-01-20 05:58:50 +08:00
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end subroutine drhodvus
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