c c include file defining common /cscf/ c c natom = no. of atoms (constant parameter) c nbfn = no. of basis functions (constant parameter) c nnbfn = nbfn*(nbfn+1)/2 (constant parameter) c nocc = no. of occupied orbitals (constant parameter) c mxiter = maximim no. of iterations(constant parameter) c tol = convergence criterion (constant parameter) c pi = a familiar constant (constant parameter) c tol2e = 2-e integral screening (constant parameter) c c the remainder is initialized in block data or in the c routine ininrm (rnorm and iky) c c enrep = nuclear repulsion energy c q(1:natom) = nuclear charge of atom c ax(1:natom) = x co-ordinate of atom c ay(1:natom) = y ... c az(1:natom) = z ... c x(1:nbfn) = x co-ordinate of basis function c y(1:nbfn) = y ... c z(1:nbfn) = z ... c expnt(1:nbfn)= exponent of gaussian c rnorm(1:nbfn)= normalization constant of gaussian c iky(1:nbfn) = iky(i) = i*(i-1)/2 to speed up fock build c icut1 = no. of successful ij 2-e screening tests c icut2 = no. of successful ijkl 2-e screening tests c icut3 = no. of 2-e integrals computed c parameter (natom = 2, nbfn = 30, nocc = 4, mxiter = 20) parameter (nnbfn = nbfn*(nbfn+1)/2, pi = 3.141592653589793d0) parameter (tol= 1.0d-4) parameter (tol2e=1.0d-6) c common /cscf/ $ enrep, q(natom), ax(natom), ay(natom), az(natom), $ x(nbfn), y(nbfn), z(nbfn), expnt(nbfn), rnorm(nbfn), $ iky(nbfn), icut1, icut2, icut3 c