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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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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!
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!-----------------------------------------------------------------------
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2004-11-04 20:09:48 +08:00
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SUBROUTINE d3_exc
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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!
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! Calculates the contribution to the derivative of the dynamical
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! matrix due to the third derivative of the exchange and correlation
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! energy
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2004-06-14 15:30:47 +08:00
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!
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USE ions_base, ONLY : nat
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2004-11-04 20:09:48 +08:00
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USE kinds, ONLY : DP
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USE pwcom
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2007-10-31 22:28:18 +08:00
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USE scf, only : rho, rho_core
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2004-11-04 20:09:48 +08:00
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USE phcom
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USE d3com
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2004-03-09 01:21:27 +08:00
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USE io_global, ONLY : ionode_id
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2004-11-04 21:35:00 +08:00
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USE mp_global, ONLY : inter_pool_comm, my_image_id, me_pool, &
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2008-04-14 02:31:27 +08:00
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root_image, npool, intra_pool_comm
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USE mp, ONLY : mp_bcast, mp_sum
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2004-03-24 17:36:50 +08:00
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2004-11-04 20:09:48 +08:00
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IMPLICIT NONE
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2004-03-24 17:36:50 +08:00
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2004-11-04 20:09:48 +08:00
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INTEGER :: errcode, ir, ipert, jpert, kpert, npert1, npert2
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2005-08-28 22:09:42 +08:00
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REAL (DP) :: d2mxc, rhotot, xq0 (3)
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REAL (DP), ALLOCATABLE :: d2muxc (:)
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COMPLEX (DP) :: aux
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COMPLEX (DP), ALLOCATABLE :: work1 (:), work2 (:), &
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2004-11-04 20:09:48 +08:00
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work3 (:), d3dyn1 (:,:,:)
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2003-01-20 05:58:50 +08:00
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2004-11-04 20:09:48 +08:00
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ALLOCATE (d2muxc( nrxx))
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ALLOCATE (work1 ( nrxx))
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ALLOCATE (work2 ( nrxx))
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ALLOCATE (work3 ( nrxx))
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ALLOCATE (d3dyn1( 3*nat, 3*nat, 3*nat))
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2003-01-20 05:58:50 +08:00
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2004-11-04 20:09:48 +08:00
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IF ( me_pool == root_image ) THEN
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!
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! Calculates third derivative of Exc
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!
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d2muxc(:) = 0.d0
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DO ir = 1, nrxx
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2007-11-01 19:19:31 +08:00
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rhotot = rho%of_r (ir, 1) + rho_core (ir)
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2004-11-04 20:09:48 +08:00
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IF (rhotot > 1.d-30) d2muxc (ir) = d2mxc (rhotot)
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IF (rhotot < - 1.d-30) d2muxc (ir) = - d2mxc ( - rhotot)
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ENDDO
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!
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! Calculates the contribution to d3dyn
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!
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d3dyn1 (:,:,:) = (0.d0, 0.d0)
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DO ipert = 1, 3 * nat
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IF (q0mode (ipert) ) THEN
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CALL davcio_drho (work1, lrdrho, iud0rho, ipert, - 1)
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DO jpert = 1, 3 * nat
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CALL davcio_drho (work2, lrdrho, iudrho, jpert, - 1)
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DO kpert = 1, 3 * nat
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CALL davcio_drho (work3, lrdrho, iudrho, kpert, - 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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aux = CMPLX (0.d0, 0.d0)
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2004-11-04 20:09:48 +08:00
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DO ir = 1, nrxx
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aux = aux + &
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d2muxc (ir) * work1 (ir) * &
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CONJG (work2 (ir) ) * work3 (ir)
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ENDDO
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!
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2008-04-14 02:31:27 +08:00
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CALL mp_sum ( aux, intra_pool_comm )
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2004-11-04 20:09:48 +08:00
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!
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d3dyn1 (ipert, jpert, kpert) = omega * aux / (nr1 * nr2 * nr3)
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!
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ENDDO
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ENDDO
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ENDIF
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2003-01-20 05:58:50 +08:00
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ENDDO
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!
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END IF
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!
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IF ( npool /= 1 ) CALL mp_bcast( d3dyn1, ionode_id, inter_pool_comm )
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!
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2004-03-07 21:47:42 +08:00
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d3dyn = d3dyn + d3dyn1
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d3dyn_aux9 = d3dyn1
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2004-11-04 20:09:48 +08:00
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!
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DEALLOCATE (d2muxc)
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DEALLOCATE (work1)
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DEALLOCATE (work2)
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DEALLOCATE (work3)
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DEALLOCATE (d3dyn1)
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!
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RETURN
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!
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END SUBROUTINE d3_exc
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