Changes from ePolyScat version E to ePolyScat version E2

ePolyScat ver. E2 separates the grid for the numerical integrations from the grid for integrating the radial differential equations. The new parameter RungeKuttaFac tells the program the number of Runge-Kutta integration steps to take between each point on the integration grid. The default value has bee set to 4. This change allows for the asymmetric evaluation of the variational expressions for photoionization and should make the program more efficient especially when many asymptotic partial waves are being considered.

Major input changes from polyangd to ePolyScatE


Instructions for converting polyangd to ePolyScatE source files

  1. Add coulmn counter ! ** 67890123 20 890123 30 890123 40 890123 50 890123 60 890123 70 890123 80 890123 90 890123 100 90123 110 90123 120 90
  2. Remove timest, put call to FirstLine at begining and call TimePt('End XXXX') at the end
  3. Make into modules xx_localsubs xx_sub
  4. Change PARM SetUp_par
  5. Change imxf_par to SetUp_par
  6. Change all routines to IMPLICIT NONE
  7. Change angii_cmn to angbi_cmn
  8. Change angbf_cmn and angbb_cmn to BLM_cmn
  9. Change references to AngI to AngBI
  10. Add ExpandOrbs_cmn where needed
  11. Change call to gsymtp
  12. Change arguments in call to GenAng
  13. Change lmaxa to LMax
  14. Change mmaxa to LMax
  15. Get rid of reference to "OneD"
  16. Change acoord(i, j) to acoord(j)%vec(i)
  17. Change AtmNum to Acoord(i)%z
  18. Fix calls to rdgrid(irfac)
  19. Fix calls to RdPotFrm(CurrRecData, OrbDegnIn)
  20. Change norb to ndggrp
  21. Change nptgd to mynptgd
  22. Fix calls to radin
  23. Get rid of external statements
  24. Get rid of explicit LAPACK calls