1
/*$Id: cscf.h,v 1.3 1995-02-02 23:23:54 d3g681 Exp $*/
3
c include file defining common /cscf/
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)
14
c the remainder is initialized in block data or in the
15
c routine ininrm (rnorm and iky)
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
22
c x(1:nbfn) = x co-ordinate of basis function
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
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)
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