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This is read at statement 200 of the main subroutine, and contains the
following quantities.
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.
Next: Configuration card
Up: Input
Previous: Input
Cormac McGuinness
Thu May 7 14:49:55 IST 1998