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quantum-espresso
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Probably this is better: 

dtau (:) = tau (:, na) - tau (:, nb)
              ds(:) = MATMUL( dtau(:), bg(:,:) )
              ds(:) = ds(:) - anint(ds(:))
              dtau(:) = MATMUL( at(:,:), ds(:) )

D. C.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3710 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ceresoli 2007-01-24 16:28:56 +00:00
parent ff882b0ba8
commit f0e41cbce4
3 changed files with 15 additions and 15 deletions
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10
PW/ewald.f90
View File

@ -61,7 +61,7 @@ function ewald (alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
! counter on polarization
real(DP) :: charge, tpiba2, ewaldg, ewaldr, dtau (3), alpha, &
r (3, mxr), r2 (mxr), rmax, rr, upperbound, fact
r (3, mxr), r2 (mxr), rmax, rr, upperbound, fact, ds(3)
! total ionic charge in the cell
! length in reciprocal space
! ewald energy computed in reciprocal space
@ -134,10 +134,10 @@ function ewald (alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
!
do na = 1, nat
do nb = 1, nat
do ipol = 1, 3
dtau (ipol) = tau (ipol, na) - tau (ipol, nb)
dtau (ipol) = dtau(ipol) - anint(dtau(ipol))
enddo
dtau (:) = tau (:, na) - tau (:, nb)
ds(:) = MATMUL( dtau(:), bg(:,:) )
ds(:) = ds(:) - anint(ds(:))
dtau(:) = MATMUL( at(:,:), ds(:) )
!
! generates nearest-neighbors shells
!

10
PW/force_ew.f90
View File

@ -61,7 +61,7 @@ subroutine force_ew (alat, nat, ntyp, ityp, zv, at, bg, tau, &
! counter on polarization
real(DP) :: sumnb, arg, tpiba2, alpha, dtau (3), r (3, mxr), &
r2 (mxr), erfc, rmax, rr, charge, upperbound, fact
r2 (mxr), erfc, rmax, rr, charge, upperbound, fact, ds(3)
! auxiliary variable for speed
! the argument of the exponential
! 2 pi /alat
@ -141,10 +141,10 @@ subroutine force_ew (alat, nat, ntyp, ityp, zv, at, bg, tau, &
do na = 1, nat
do nb = 1, nat
if (nb.eq.na) goto 50
do ipol = 1, 3
dtau (ipol) = tau (ipol, na) - tau (ipol, nb)
dtau (ipol) = dtau(ipol) - anint(dtau(ipol))
enddo
dtau (:) = tau (:, na) - tau (:, nb)
ds(:) = MATMUL( dtau(:), bg(:,:) )
ds(:) = ds(:) - anint(ds(:))
dtau(:) = MATMUL( at(:,:), ds(:) )
!
! generates nearest-neighbors shells r(i)=R(i)-dtau(i)
!

10
PW/stres_ewa.f90
View File

@ -55,7 +55,7 @@ subroutine stres_ewa (alat, nat, ntyp, ityp, zv, at, bg, tau, &
! counter on atoms
! number of R vectors included in r sum
real(DP) :: charge, arg, tpiba2, dtau (3), alpha, r (3, mxr), &
real(DP) :: charge, arg, tpiba2, dtau (3), alpha, r (3, mxr), ds(3), &
r2 (mxr), rmax, rr, upperbound, fact, fac, g2, g2a, sdewald, sewald
! total ionic charge in the cell
! the argument of the phase
@ -139,10 +139,10 @@ subroutine stres_ewa (alat, nat, ntyp, ityp, zv, at, bg, tau, &
!
do na = 1, nat
do nb = 1, nat
do l = 1, 3
dtau (l) = tau (l, na) - tau (l, nb)
dtau (l) = dtau(l) - anint(dtau(l))
enddo
dtau (:) = tau (:, na) - tau (:, nb)
ds(:) = MATMUL( dtau(:), bg(:,:) )
ds(:) = ds(:) - anint(ds(:))
dtau(:) = MATMUL( at(:,:), ds(:) )
!
! generates nearest-neighbors shells r(i)=R(i)-dtau(i)
!