Program rdbres

This program computes resonance position for a three dimensional problem where the potential is piecewise adiabatic with transformation matrices between each region.

The integration is continued out to an inputted maximum r. The asymptotic potential is adjusted to agree with the with exact static polarizability.

Input data records

  1. iutpot
  2. symtps
  3. iuwavf, iuwavo, iureng, idstopx
  4. iprnfg
  5. Data record in the format of the data record ResSearchEng.
  6. PotRMax
  7. EMaxForStep
  8. iStepsPerLambda
  9. If iutpot < 0 and nppx < 0then read

    nppx

    else if nppx >= 0then read

    nppx, (nppxi(i), i = 1, nppx)
  10. If iuwavf < 0 then read
    nppwx
  11. If idstop(4) = 1 then repeatedly read until ibranch < 0
    If ibranch < 0 read

    ibranch

    else if 0 <= ibranch < 2 read

    ibranch, rrzengi, rizengi

    else if 2 <= ibranch read

    ibranch, rrzengi, rizengi, rrzengs, rizengs, icont

Definition of the input variables

iutpot
input unit which contains the piecewise diabatic potential if iutpot < 0 then read in which partial waves to use
symtps
character string (LEN = 5) which is the IR for the continuum electron
iuwavf
output unit on which to write the wave function in the piecewise diabatic representation.
iuwavo
output unit. The program writes out the eigenfunction of the T matrix with the largest eigenvalue to unit ABS(iuwavo) in the full partial wave format.
iureng
input/output unit to write out sorted and selected energies. If iureng = 0 do not write out. If idstop(4) = 2 then this is an input unit with energies for single point calculations.
idstopx
integer which controls what calculations get performed. If idstopx= 0 then do the whole calculation. idstopx gets decomposed into a series of flags which are put in into idstop, idstop(1) from the ones place, idstop(2) from the tens place etc.
iprnfg
print flag
PotRMax
real, maximum value of r (in atomic units) to which the asymptotic integration is done.
EMaxForStep
real, maximum energy (in atomic units) used to determine integration step size in the asymptotic region.
iStepsPeLambda
integer, number of steps per half wavelength in the integration in the asymptotic region
nppx
integer, the number of piece-wise adiabatic partial waves to use. If nppx < 0 then use the first ABS(nppx) partial waves, other read in explicitly which partial waves to use.
nppxi(i)
integer, explicit list of partial waves to use.
nppwx
integer, number of partial waves of the wave function to write out.
ibranch
integer, which sheet of the complex k plane to do the calculation on. This variable also controls which points are calculated.
rrzengi
real, real part of the first (or only) energy at which to compute the S matrix.
rizengi
real, imaginary part of the first (or only) energy at which to compute the S matrix.
rrzengs
real, real part of the energy step in the sequence of energies computed.
rizengs
real, imaginary part of the energy step in the sequence of energies computed.
icont
integer, number of energies at which to compute the S matrix, starting at (rrzengi, rizengi) and incrementing by (rrzengs, rizengs).