2003-01-20 05:58:50 +08:00
|
|
|
!
|
|
|
|
|
! Copyright (C) 2002-2003 PWSCF group
|
|
|
|
|
! This file is distributed under the terms of the
|
|
|
|
|
! GNU General Public License. See the file `License'
|
|
|
|
|
! in the root directory of the present distribution,
|
|
|
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
|
|
|
!
|
2004-06-26 01:25:37 +08:00
|
|
|
#include "f_defs.h"
|
2004-06-12 21:44:18 +08:00
|
|
|
!
|
2003-01-20 05:58:50 +08:00
|
|
|
!----------------------------------------------------------------------
|
|
|
|
|
subroutine gen_at_dj ( kpoint, natw, lmax_wfc, dwfcat )
|
|
|
|
|
!----------------------------------------------------------------------
|
|
|
|
|
!
|
|
|
|
|
! This routine calculates the atomic wfc generated by the derivative
|
|
|
|
|
! (with respect to the q vector) of the bessel function. This vector
|
|
|
|
|
! is needed in computing the internal stress tensor.
|
|
|
|
|
!
|
2004-06-12 21:44:18 +08:00
|
|
|
USE kinds, ONLY : DP
|
|
|
|
|
USE parameters, ONLY : nchix
|
2003-11-04 18:53:05 +08:00
|
|
|
USE io_global, ONLY : stdout
|
2004-06-12 21:44:18 +08:00
|
|
|
USE constants, ONLY : tpi, fpi
|
|
|
|
|
USE atom, ONLY : msh, r, rab, lchi, nchi, oc, chi
|
|
|
|
|
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
|
|
|
|
|
USE cell_base, ONLY : omega, at, bg, tpiba
|
|
|
|
|
USE klist, ONLY : xk
|
|
|
|
|
USE gvect, ONLY : ig1, ig2, ig3, eigts1, eigts2, eigts3, g
|
|
|
|
|
USE wvfct, ONLY : npw, npwx, igk
|
|
|
|
|
USE us, ONLY : tab_at, dq
|
|
|
|
|
!
|
2004-05-26 19:04:07 +08:00
|
|
|
implicit none
|
2003-01-20 05:58:50 +08:00
|
|
|
!
|
|
|
|
|
! I/O variables
|
|
|
|
|
!
|
|
|
|
|
integer :: kpoint, natw, lmax_wfc
|
2005-08-28 22:09:42 +08:00
|
|
|
complex (DP) :: dwfcat(npwx,natw)
|
2003-01-20 05:58:50 +08:00
|
|
|
!
|
|
|
|
|
! local variables
|
|
|
|
|
!
|
2004-01-24 22:44:20 +08:00
|
|
|
integer :: l, na, nt, nb, iatw, iig, i, ig, i0, i1, i2 ,i3, m, lm
|
2005-08-28 22:09:42 +08:00
|
|
|
real (DP) :: eps, dv, qt, arg, px, ux, vx, wx
|
2003-01-20 05:58:50 +08:00
|
|
|
parameter (eps=1.0e-8)
|
2005-08-28 22:09:42 +08:00
|
|
|
complex (DP) :: phase, pref
|
|
|
|
|
real (DP), allocatable :: gk(:,:), q(:), ylm(:,:), djl(:,:,:)
|
2003-01-20 05:58:50 +08:00
|
|
|
! gk(3,npw), q(npw),
|
|
|
|
|
! ylm(npw,(lmax_wfc+1)**2),
|
|
|
|
|
! djl(npw,nchix,ntyp)
|
2005-08-28 22:09:42 +08:00
|
|
|
complex (DP), allocatable :: sk(:)
|
2003-01-20 05:58:50 +08:00
|
|
|
! sk(npw)
|
|
|
|
|
|
|
|
|
|
allocate ( ylm (npw,(lmax_wfc+1)**2) , djl (npw,nchix,ntyp) )
|
|
|
|
|
allocate ( gk(3,npw), q (npw) )
|
|
|
|
|
|
|
|
|
|
do ig = 1, npw
|
|
|
|
|
gk (1,ig) = xk(1, kpoint) + g(1, igk(ig) )
|
|
|
|
|
gk (2,ig) = xk(2, kpoint) + g(2, igk(ig) )
|
|
|
|
|
gk (3,ig) = xk(3, kpoint) + g(3, igk(ig) )
|
|
|
|
|
q (ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! ylm = spherical harmonics
|
|
|
|
|
!
|
|
|
|
|
call ylmr2 ((lmax_wfc+1)**2, npw, gk, q, ylm)
|
2003-02-08 00:04:36 +08:00
|
|
|
|
2003-01-20 05:58:50 +08:00
|
|
|
q(:) = dsqrt ( q(:) )
|
|
|
|
|
|
|
|
|
|
do nt=1,ntyp
|
|
|
|
|
do nb=1,nchi(nt)
|
2004-05-26 19:04:07 +08:00
|
|
|
if (oc(nb,nt) >= 0.d0) then
|
2004-01-24 22:44:20 +08:00
|
|
|
l =lchi(nb,nt)
|
|
|
|
|
do ig = 1, npw
|
|
|
|
|
qt=q(ig)*tpiba
|
|
|
|
|
px = qt / dq - int (qt / dq)
|
|
|
|
|
ux = 1.d0 - px
|
|
|
|
|
vx = 2.d0 - px
|
|
|
|
|
wx = 3.d0 - px
|
|
|
|
|
i0 = qt / dq + 1
|
|
|
|
|
i1 = i0 + 1
|
|
|
|
|
i2 = i0 + 2
|
|
|
|
|
i3 = i0 + 3
|
|
|
|
|
djl(ig,nb,nt) = &
|
|
|
|
|
( tab_at (i0, nb, nt) * (-vx*wx-ux*wx-ux*vx)/6.d0 + &
|
|
|
|
|
tab_at (i1, nb, nt) * (+vx*wx-px*wx-px*vx)/2.d0 - &
|
|
|
|
|
tab_at (i2, nb, nt) * (+ux*wx-px*wx-px*ux)/2.d0 + &
|
|
|
|
|
tab_at (i3, nb, nt) * (+ux*vx-px*vx-px*ux)/6.d0 )/dq
|
|
|
|
|
enddo
|
|
|
|
|
end if
|
2003-01-20 05:58:50 +08:00
|
|
|
end do
|
|
|
|
|
end do
|
|
|
|
|
deallocate ( gk, q )
|
2003-02-08 00:04:36 +08:00
|
|
|
|
2003-01-20 05:58:50 +08:00
|
|
|
allocate ( sk(npw) )
|
|
|
|
|
|
|
|
|
|
iatw = 0
|
|
|
|
|
do na=1,nat
|
|
|
|
|
nt=ityp(na)
|
|
|
|
|
arg = ( xk(1,kpoint) * tau(1,na) + &
|
|
|
|
|
xk(2,kpoint) * tau(2,na) + &
|
|
|
|
|
xk(3,kpoint) * tau(3,na) ) * tpi
|
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
|
|
|
phase=CMPLX(cos(arg),-sin(arg))
|
2003-01-20 05:58:50 +08:00
|
|
|
do ig =1,npw
|
|
|
|
|
iig = igk(ig)
|
|
|
|
|
sk(ig) = eigts1(ig1(iig),na) * &
|
|
|
|
|
eigts2(ig2(iig),na) * &
|
|
|
|
|
eigts3(ig3(iig),na) * phase
|
|
|
|
|
end do
|
|
|
|
|
do nb = 1,nchi(nt)
|
2004-05-26 19:04:07 +08:00
|
|
|
if (oc(nb,nt) >= 0.d0) then
|
2003-01-20 05:58:50 +08:00
|
|
|
l = lchi(nb,nt)
|
|
|
|
|
pref = (1.d0,0.d0)**l
|
|
|
|
|
pref = (0.d0,1.d0)**l
|
|
|
|
|
do m = 1,2*l+1
|
|
|
|
|
lm = l*l+m
|
|
|
|
|
iatw = iatw+1
|
|
|
|
|
do ig=1,npw
|
2003-02-08 00:04:36 +08:00
|
|
|
dwfcat(ig,iatw)= djl(ig,nb,nt)*sk(ig)*ylm(ig,lm)*pref
|
2003-01-20 05:58:50 +08:00
|
|
|
end do
|
|
|
|
|
enddo
|
|
|
|
|
end if
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
|
2003-01-20 05:58:50 +08:00
|
|
|
if (iatw.ne.natw) then
|
2003-11-04 18:53:05 +08:00
|
|
|
WRITE( stdout,*) 'iatw =',iatw,'natw =',natw
|
2003-02-21 22:57:00 +08:00
|
|
|
call errore('gen_at_dj','unexpected error',1)
|
2003-01-20 05:58:50 +08:00
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
deallocate ( sk )
|
|
|
|
|
deallocate ( ylm , djl )
|
|
|
|
|
|
|
|
|
|
return
|
|
|
|
|
end subroutine gen_at_dj
|