Keywords: RCN

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### Control card

This is read at statement 200 of the main subroutine, and contains the following quantities.

|  | normal value |
|  | RCN36 | RCN36 + HF8 |
cols | format | variable | HX | HF | HX+HF | HF only
1 | I1 | ITPOW | 2 | 2 | 2 | 0
2 | I1 | IPTVU | 0 | 0 | 0 | 0
3 | I1 | IPTEB | 0 | 0 | 0 | 0
4-5 | I2 | NORBPT | -9 | -9 | -9 | -9
6 | I1 | IZHXBW | 0 | 0 | 0 | 0
7-8 | I2 | IPHFWF | 0 | 0 | 0 | 0
9-10 | I2 | IHF | 0 | 2 | 1 | 1
11-13 | I3 | IBB | 0 | 0 | 0 | 0
14-15 | F2.1 | TOLSTB | 1.0 | 1.0 | 1.0 | 1.0
16-20 | E5.1 | TOLKM2 | 0.2 | 0.2 | 0.2 | 0.2
21-30 | E10.1 | TOLEND | 5.E-08 | 5.E-08 | 5.E-08 | 5.E-02
31-40 | E10.1 | THRESH | 1.E-11 | 1.E-11 | 1.E-11 | 1.E-05
41-42 | I2 | KUTD | -2 | -2 | -2 | -2
43-44 | I2 | KUT1 | 0 | 0 | 0 | 0
45 | I1 | IVINTI | 0 | 0 | 0 | 0
46 | I1 | IREL | 0 | 0 | 0 | 0
47-48 | I2 | MAXIT | 90 | 90 | 90 | 90
49-50 | I2 | NPR | 0 | 0 | 0 | 0
51-55 | F5.5 | EXF10 | 1.0 | 1.0 | 1.0 | 1.0
56-60 | F5.5 | EXFM1 | 0.65 | 0.65 | 0.65 | 0.65
61-65 | F5.5 | EMX | 0.0 | 0.0 | 0.0 | 0.0
66-70 | F5.5 | CORRF | 1.0 | 1.0 | 1.0 | 1.0
71-75 | I5 | IW6 | -6 | -6 | -6 | -6
Table 2: RCN control card

The first seven quantities and NPR control the amount of printed output, as follows:

ITPOW
  =1 or >2, print SCF iteration information (NITER, DELT, ALFM); this information is sent to the monitor screen if IW6 <0.
  >1, call POWER to print
ITPVU
  >0, print and
  >1, print Coulomb interaction energies
  >2, print wavefunction overlap integrals
  >3, print HFS potentials (RU, RUEE, etc)
  >4, print HX or HF potentials (Vnl)
  >5, in SCHEQ, print relativistic contribution to potential
IPTEB
  >0, print EE, JJJ, R(JJJ), AZ
  >1, print Ekin, etc
NORBPT
  <0, do not print wavefunctions
  >0, print first two and last NORBPT wavefunctions at every fifth mesh point
  >5, print continuum wavefunctions at every mesh point (for configurations 1, 5, 10, 15, ... only, if 0<NORBPT<6)
  any, write on tape 2 or 7 the last |NORBPT| wavefunctions (at least 2; if |NORBPT|=9, write all wavefunctions)
IZHXBW
  >0, in HF8, calculate and print all quantities using the (HX) input wavefunctions (primarily to give zeta calculated by the Blume-Watson method; of no great use, as the Blume-Watson method is now used in RCN as well as in HF8)
IPHFWF
  >0, in HF8, print the last |IHFWF| wavefunctions at every mesh point
  <0, same, except print at only every fourth mesh point
  9 or -9, print all wavefunctions
IHF
  =0, signifies an RCN calculation only (hence, do not load HF8)
  =1, RCN output wavefunctions are for input to HF8 (via tape 7, rather than for RCN2 (via tape 2); if IREL > 1, RCN calculation of radial integrals is skipped; if IREL=0 and TOLEND < 1.E-4, only ZETA1 is called (to calculate relativistic energy correction for Eav in HF8)
  =2, carry out a Hartree-Fock calculation within RCN
NPR
  not 0, diagnostic potentials and diagnostic wavefunctions are printed during the course of the RCN SCF iteration

The significance of the other input quantities is as follows.

IBB
  not 0 sets the outer boundary of the atom at mesh point IBB; do not use this option, as it is not completely debugged.
TOLEND
  is the maximum permissible value of DELTA (the absolute value of the change in RU) for ending the SCF iteration (see the main program, statements number 530-550 and 700-780).
THRESH
  is the maximum permissible fractional change in the value of the eigenvalue E to end the eigenvalue iteration (SCHEQ, statements 805 and 205).
MAXIT
  is the maximum allowable number of SCF iterations; if convergence has not been reached within MAXIT cycles, the calculation is continued for 4 more cycles with diagnostic printout produced via NPR > 0 (RCN, 710-729).
EXF10
  is the coefficient of Slater's exchange term for an HFS calculation with no tail cutoff (KUT=1) or with tail cutoff (KUT=0) (RCN 411-417). EXF10=1.5 is Slater's original value and EXF10=1.0 is Kohn and Sham's modified value.
EXFM1, CAO, and CA1
  are values of k1, k3, and k2, respectively, for KUT=-1 in an HX calculation [Phys. Rev.163, 54 (1967), Eqs. (13)-(14) or TASS, Eqs. (7.49)-(7.50)]. Provided IHF=0, EXFM1=0.0 will give a Hartree calculation for KUT=-1, and KUT=-2 gives an HS calculation. (CAO and CA1 are no longer read in from the control card, but simply set to 0.5 and 0.7, respectively, in the code.)
IREL
  If IREL=0, relativistic terms are omitted from the differential equations (HX or HF); if IREL > 0, these terms are included (HXR or HFR). If IREL > 1, approximate Breit magnetic and retardation energies will be included, provided the dimensions of QNL are the same as those of PNL. If IREL > 3, some diagnostic printouts will occur.

Other quantities will be discussed later.

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