1 /*$Id: cscf15.h,v 1.2 1995-02-02 23:23:56 d3g681 Exp $*/ 2 c 3 c include file defining common /cscf/ 4 c 5 c natom = no. of atoms (constant parameter) 6 c nbfn = no. of basis functions (constant parameter) 7 c nnbfn = nbfn*(nbfn+1)/2 (constant parameter) 8 c nocc = no. of occupied orbitals (constant parameter) 9 c mxiter = maximim no. of iterations(constant parameter) 10 c tol = convergence criterion (constant parameter) 11 c pi = a familiar constant (constant parameter) 12 c tol2e = 2-e integral screening (constant parameter) 13 c 14 c the remainder is initialized in block data or in the 15 c routine ininrm (rnorm and iky) 16 c 17 c enrep = nuclear repulsion energy 18 c q(1:natom) = nuclear charge of atom 19 c ax(1:natom) = x co-ordinate of atom 20 c ay(1:natom) = y ... 21 c az(1:natom) = z ... 22 c x(1:nbfn) = x co-ordinate of basis function 23 c y(1:nbfn) = y ... 24 c z(1:nbfn) = z ... 25 c expnt(1:nbfn)= exponent of gaussian 26 c rnorm(1:nbfn)= normalization constant of gaussian 27 c iky(1:nbfn) = iky(i) = i*(i-1)/2 to speed up fock build 28 c icut1 = no. of successful ij 2-e screening tests 29 c icut2 = no. of successful ijkl 2-e screening tests 30 c icut3 = no. of 2-e integrals computed 31 c 32 parameter (natom = 1, nbfn = 15, nocc = 2, mxiter = 20) 33 parameter (nnbfn = nbfn*(nbfn+1)/2, pi = 3.141592653589793d0) 34 parameter (tol= 1.0d-4) 35 parameter (tol2e=1.0d-7) 36 c 37 common /cscf/ 38 $ enrep, q(natom), ax(natom), ay(natom), az(natom), 39 $ x(nbfn), y(nbfn), z(nbfn), expnt(nbfn), rnorm(nbfn), 40 $ iky(nbfn), icut1, icut2, icut3 41 c 42 43