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


    else if nppx >= 0then read

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


    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

input unit which contains the piecewise diabatic potential if iutpot < 0 then read in which partial waves to use
character string (LEN = 5) which is the IR for the continuum electron
output unit on which to write the wave function in the piecewise diabatic representation.
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.
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.
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.
print flag
real, maximum value of r (in atomic units) to which the asymptotic integration is done.
real, maximum energy (in atomic units) used to determine integration step size in the asymptotic region.
integer, number of steps per half wavelength in the integration in the asymptotic region
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.
integer, explicit list of partial waves to use.
integer, number of partial waves of the wave function to write out.
integer, which sheet of the complex k plane to do the calculation on. This variable also controls which points are calculated.
real, real part of the first (or only) energy at which to compute the S matrix.
real, imaginary part of the first (or only) energy at which to compute the S matrix.
real, real part of the energy step in the sequence of energies computed.
real, imaginary part of the energy step in the sequence of energies computed.
integer, number of energies at which to compute the S matrix, starting at (rrzengi, rizengi) and incrementing by (rrzengs, rizengs).