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Yet another bug fixed in the path interpolator. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@613 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-02-18 13:22:07 +00:00
parent 3f244e28ce
commit ac8005dc1f
1 changed files with 20 additions and 8 deletions
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28
pwtools/path_int.f90
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@ -207,9 +207,9 @@ PROGRAM images_interpolator
!
! ... tangent to the path ( normalized )
!
tangent(:) = 0.5D0 * ( ( old_pos(:,i+1) - old_pos(:,i) ) / &
norm( old_pos(:,i+1) - old_pos(:,i) )+ &
( old_pos(:,i) - old_pos(:,i-1) ) / &
tangent(:) = 0.5D0 * ( ( old_pos(:,i+1) - old_pos(:,i) ) / &
norm( old_pos(:,i+1) - old_pos(:,i) ) + &
( old_pos(:,i) - old_pos(:,i-1) ) / &
norm( old_pos(:,i) - old_pos(:,i-1) ) )
!
tangent = tangent / norm( tangent )
@ -251,8 +251,20 @@ PROGRAM images_interpolator
!
new_mesh(j+1) = R
!
IF ( ( R > old_mesh(i+1) ) .AND. &
( i < ( old_num_of_images - 1 ) ) ) i = i + 1
check_index: DO
!
IF ( ( R > old_mesh(i+1) ) .AND. &
( i < ( old_num_of_images - 1 ) ) ) THEN
!
i = i + 1
!
ELSE
!
EXIT check_index
!
END IF
!
END DO check_index
!
x = R - old_mesh( i )
!
@ -262,9 +274,9 @@ PROGRAM images_interpolator
!
END IF
!
old_mesh = old_mesh / ( old_mesh(last_image) - old_mesh(first_image) )
new_mesh = new_mesh / ( new_mesh(new_num_of_images) - old_mesh(1) )
!
old_mesh = old_mesh / old_mesh(old_num_of_images)
new_mesh = new_mesh / new_mesh(new_num_of_images)
!
CALL dosplineint( old_mesh , old_pos , new_mesh , new_pos )
CALL dosplineint( old_mesh , old_PES_gradient , new_mesh , new_PES_gradient )
!