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C WARNING WARNING WARNING WARNING WARNING WARNING WARNING
C This source file should not be edited. Make
C any necessary changes to the individual source
C or include files. This file has been produced
C with 'make vmol2ja.f' from the original sources.
C It is NOT the original source code itself.
C WARNING WARNING WARNING WARNING WARNING WARNING WARNING
Subroutine VBFCen(NOrb, CenOrb, NBFOrb, BF2Cen)
C:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
C $Id: vbfcen.f,v 1.1.1.1 2003/04/02 19:21:47 aces Exp $
C:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
C NAME
C VBFCen -- generate basis function to center mapping for VMol
C
C SYNOPSIS
Integer NOrb, CenOrb(NOrb), NBFOrb(NOrb), BF2Cen(*)
C
C ARGUMENTS
C NOrb Number of orbits, aka unique centers (input)
C CenOrb Number of center in each orbit (input)
C NBFOrb Number of basis fns in each orbit (input)
C BF2Cen Mapping of basis function into center number (output)
C
C DESCRIPTION
C Uses an understanding of the innards of VMol to create a mapping
C of the AO basis set to the corresponding center.
C
C NOTES
C NBFOrb is the number of basis functions for the whole orbit,
C not the number of functions on a given center in the orbit.
C:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
C LOCAL VARIABLES
C BF Counter for basis functions
C Cen Cummulative number of centers before the current orbit
C I Loop over functions in orbit
C
Integer BF, Cen, I, IOrb, j
C
C Initialize counters
C
BF = 1
Cen = 0
C
C Loop over the orbits, aka unique centers
C
Do 100 IOrb = 1, NOrb
C
C Place one copy of a basis function on each image equivalent
C center before moving on to the next basis function.
C
C Loop over the number of basis fns on each equiv. center.
C
Do 110 I = 1, ( NBFOrb(IOrb) / CenOrb(IOrb) )
C
C Loop through the equiv. centers in order to give each
C a copy of this basis fn.
C
Do 120 J = 1, CenOrb(IOrb)
BF2Cen(BF) = Cen + J
BF = BF + 1
120 Continue
110 Continue
C
C Move Cen up to the beginning of the next orbit
C
Cen = Cen + CenOrb(IOrb)
100 Continue
Return
End
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