*tdhf* - is a Dirac-Hartree-Fock program developed by Walter R. Johnson

Calculates energies and w.f. of valence electrons. Has Breit + QED corrections

## tdhf input

**read(5,1000) ident,jmax,jz,nat,nuc,ion,io, in, inf [format(a4,4i8)]**

Example Fr 30 87 223 0 0 9 25 1

character*4 $ident = atomic element symbol {e.g., Fr}

$jmax = # of input fields with shell orbital description (see below)

$jz = nuclear charge Z (atomic number for neutrals)

$nat = atomic mass number A ( atomic weight)

$nuc = (unused set to 0)

$ion = (unused set to 0)

$io = Desired relative precision = 10^(-io) - controls convergence criteria

$in = index of the 1-st valence shell in the cards with orbital description (below)

$inf = (0 or 1) 0=closed-shell only

if 1 do a solution for valence electron in the frozen core approximation

Cards with orbital description:

total number *$jmax* (above)

* ( n(i),kap(i),iof(i),wh(i), i = 1,jmax ) format(3i4,f12.4)

card format : *n kappa iof guessed_energy_in_a.u.*

* n(i): principal quantun number

* kap(i): angular quantum number kappa

if *$guessed_energy* >= 0.0 it is calculated internally from the hydrogenic formula

The guessed_energy for valence orbitals better be good, since the program gives some dumb answers if the hydrogenic default is used.

*$iof *governs some internal step, the mixing weight between previous and next iteration

the first $in cards describe core orbitals the rest $jz -$in are valence orbitals

if $inf was 1 the next input is

$xa xalpha (some mixing parameter)

**read(5,*) r0,hh,mm**

These are grid parameters

**read(5,*) iparm**

$iparm = Type of nuclear parameters

if $iparm = 1 rnuc,cnuc,tnuc expected (all in fermis).

if $iparm != 1: cnuc,anuc,b2,b4

For example for Fr the relevant input is

1.00 ! iparm

.00000 6.83430 2.30000 !rnuc,cnuc,tnuc

We mostly use $iparm = 1. Nuclear parameters can be found here (NuclearPropsWRJ.pdf)

In this table tnuc=2.3 fm; rnuc=0.0000 and the relevant parameter is C(fm)

**read(5,*) ex**

$ex affects amount of exchange in the Hartree model potential for initializing valence+frozen core potential.

Nominal value = 0