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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
subroutine handle_gradient()
implicit none
include 'int_gen_parms.h'
integer unique(3*Ncenters), equal(3*Ncenters)
integer ns
integer iatom, jatom, jcomp, icomp
integer i, j, xx, yy, zz
double precision diff, avg, z
do i = 1, 3*Ncenters
unique(i) = 0
enddo
do i = 1, 3*Ncenters
c----------------------------------------------------------------------------
c Find the next component of the nuclear-nuclear gradient for which we
c have not got a match yet.
c----------------------------------------------------------------------------
if (unique(i) .eq. 0) then
icomp = mod(i-1,3)+1
iatom = (i-1)/3+1
z = dabs(NNgrad(icomp,iatom))
ns = 1
avg = dabs(gradient_data(i))
c----------------------------------------------------------------------------
c Find and average all matching components of the nuclear-nuclear gradient.
c----------------------------------------------------------------------------
do j = i+1, 3*Ncenters
jcomp = mod(j-1,3)+1
jatom = (j-1)/3+1
diff = z - dabs(NNgrad(jcomp, jatom))
if (dabs(diff) .lt. 1.0d-10) then
unique(j) = 1 ! flag as matching
equal(j) = 1 ! flag for averaging
ns = ns + 1
avg = avg + dabs(gradient_data(j))
else
equal(j) = 0
endif
enddo ! j
c----------------------------------------------------------------------------
c Replace the gradient value with the average, retaining the sign of the
c original gradient value.
c----------------------------------------------------------------------------
avg = avg / ns
if (gradient_data(i) .gt. 0)
& gradient_data(i) = avg
if (gradient_data(i) .lt. 0)
& gradient_data(i) = -avg
c-----------------------------------------------------------------------------
c Replace all the gradient values which were used in the averaging process.
c-----------------------------------------------------------------------------
do j = i + 1, 3*NCenters
if (equal(j) .eq. 1) then
if (gradient_data(j) .gt. 0)
& gradient_data(j) = avg
if (gradient_data(j) .lt. 0)
& gradient_data(j) = -avg
endif
enddo
endif
enddo ! i
c--------------------------------------------------------------------------
c Check for zero contribution
c--------------------------------------------------------------------------
do i = 1, 3*Ncenters
icomp = mod(i-1,3)+1
iatom = (i-1)/3+1
if (dabs(NNgrad(icomp,iatom)) .lt. 1.0d-10)
& gradient_data(i) = 0.0d0
enddo ! i
c--------------------------------------------------------------------------
c Write out symmetrized gradient data
c--------------------------------------------------------------------------
write(6,*) ' '
write(6,*) ' Symmetrized gradient information '
do i = 1, Ncenters
xx = 3*(i-1) + 1
yy = 3*(i-1) + 2
zz = 3*(i-1) + 3
write(6,*) i, gradient_data(xx),
& gradient_data(yy),
& gradient_data(zz)
enddo ! i
return
end
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