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218. PROJR: Overlap Calculation between Two N-Electron
Antisymmetric Wave-functions
By Bruce R. Gilson, School of Chemistry, Wright
Laboratory, Rutgers University, New Brunswick, New
Jersey 08903 and Anthony J. Duben, Chemistry
Department, St. Olaf College, Northfield, Minnesota
55057
This subroutine calculates the overlap between two N-
electron wavefunctions. It also creates a list of the
one-electron and two-electron integrals, and their
weightings, between the two wavefunctions. This
subroutine, then, is of use in creating a formula tape
in a configuration interaction calculation.
Subroutines WCAP (GTERM), KCAP (K,L,GTERM), and MCAP
(I,J,K,L,GTERM) are called by PROJR. They are intended
to be user supplied. These subroutines obtain the
overlap, one-electron integrals, and two-electron
integrals, respectively, and also the weighting of
these integrals in the latter two cases. The K,L
indices in the argument of KCAP and the I,J,K,L indices
in the argument of MCAP are the orbitals which are
present in the integral. GTERM is the weighting of the
integral. In the driver package used here, the orbital
indices in KCAP and MCAP are used to obtain the
positions of the integrals in an upper triangular
matrix read left to right along the rows.
A detailed discussion of the algorithm is given by C.
M. Reeves, Communications of the ACM, 9, 276 (1966).
FORTRAN IV (IBM 360)
Lines of Code: 371
Recommended Citation: B. R. Gilson and A. J. Duben,
QCPE 11, 218 (1972).
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