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subroutine grid_obtain_gradwt(icatom,npt,xyz,wt,jwt,dwt)
implicit double precision (a-h,o-z)
include "common/cgeom"
dimension xyz(3,ncen), wt(npt),dwt(3,ncen,npt)
Obtain a block of weight derivatives.
- iatom
- atom identifier
-- must be supplied on input.
- npt
- number of grid points in block
-- must be supplied on input.
- xyz
- cartesian coordinates of the grid points
-- must be supplied on input.
- wt
- integration weights
-- must be supplied on input.
- jwt
- on entry, the type of weight.
- dwt
- on exit, the weight derivatives with respect to nuclear
motion.
Subsections
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Jan 10, 2000