/Docuements/MarksOriginalDoc/sx.txt

http://github.com/tkotani/ecalj · Plain Text · 53 lines · 36 code · 17 blank · 0 comment · 0 complexity · 56ad81103b37059c38f958778b0b6e5b MD5 · raw file

  1. --- Screened-exchange package (v6.11) ---
  2. This is the ASA screened-exchange (SX) code adapted from Holger Rucker.
  3. It is still under development.
  4. The call entry is asasx, which executes the following flow :
  5. 1. Make the unscreened static response function P0 (asxp0).
  6. This is an asa-version: which means in this context,
  7. (a) "bare" potential V0 is just Madelung matrix + local terms
  8. (b) local term is a single number for each l.
  9. 2. Make the nonlocal, static screened W from P0 and V0 (wstat)
  10. 3. Subtract of the "local part" to W, done in one of two ways.
  11. (v1) the local part of P0 is calculated, and W[ploc] taken
  12. for the static part
  13. (v2) W(q->0) estimated assuming W(q) prop q**2.
  14. 4. Make Sigma(W) - Sigma(Wloc). This is a perturbation correction
  15. 5. (Optional) inverse Bloch transform Sigma.
  16. 6. For each qp, add delta Sigma to potential, recalculate evals
  17. and evecs.
  18. Repeat steps 4,5,6 for niter times.
  19. --- Additions to the input file ---
  20. To create sigma, add token in category OPTIONS:
  21. SX= #, where # signifies:
  22. 0 do nothing
  23. 1 Create ASA SX Sigma
  24. 11 Create ASA SX Sigma, including on-site interaction W
  25. To read sigma and add to hamiltonian, add token in category HAM
  26. RDSIG= #
  27. 0 do not read sigma or add to hamiltonian
  28. 1 read sigma and add to hamiltonian
  29. 2 read sigma, symmetrize it, and add to hamiltonian
  30. and optionally, a string with list of options separated by `;'
  31. SXOPTS= string[;string...]
  32. string:
  33. nit=# iterates for sigma # times, updating sigma
  34. with new evals but fixed P0.
  35. --- Test cases ---
  36. See file sx/README.