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qmcchem/src/point.irp.f

40 lines
1.0 KiB
Fortran

BEGIN_PROVIDER [ real, point, (3) ]
implicit none
BEGIN_DOC
! Coordinates of the current point
END_DOC
point(1) = 0.
point(2) = 0.
point(3) = 0.
END_PROVIDER
BEGIN_PROVIDER [ real, point_nucl_dist_vec, (nucl_num,3) ]
implicit none
BEGIN_DOC
! Distance vector between the current point and the nuclei
END_DOC
integer :: k
do k=1,nucl_num
point_nucl_dist_vec(k,1) = point(1)-nucl_coord(k,1)
point_nucl_dist_vec(k,2) = point(2)-nucl_coord(k,2)
point_nucl_dist_vec(k,3) = point(3)-nucl_coord(k,3)
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, point_nucl_dist, (nucl_num) ]
implicit none
BEGIN_DOC
! Distance between the current point and the nuclei
END_DOC
integer :: k,l
do k=1,nucl_num
point_nucl_dist(k) = point_nucl_dist_vec(k,1)*point_nucl_dist_vec(k,1) +&
point_nucl_dist_vec(k,2)*point_nucl_dist_vec(k,2) + &
point_nucl_dist_vec(k,3)*point_nucl_dist_vec(k,3)
point_nucl_dist(k) = sqrt(point_nucl_dist(k))
enddo
END_PROVIDER