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  1. # [config]
  2. # NOTE: all config settings are case sensitive
  3. #
  4. # zed: atomic number or range of numbers (Ex: 1-10) ** comma-seperated
  5. # dx: single value or range (Ex: .005-.01) ** comma-seperated
  6. # dx_increment: step between values in dx (if range)
  7. # calculations: value(s) in [PWLDA, LSD, VWNLDA, PBE, WC, PBEsol, TPSS] ** comma-seperated
  8. # outputs: value(s) in [
  9. # results_table, ** displays a table with total energies
  10. # results_table_latex, ** same as above but generates a latex table with the data
  11. # stats_table, ** displays a table with ME, MRE, MARE comparing code results vs reference
  12. # stats_table_latex, ** same as above but generates a latex table with the data
  13. # ip_graph,
  14. # delta_ip_vs_dx_graph,
  15. # delta_ip_vs_atom_graph,
  16. # ip_vs_atom_graph, ** plots ip over range of elements
  17. # ip_vs_atom_stats, ** gives stats of calcualted values vs expiremental for each calculation ran
  18. # grid_vs_gaussian_delta_ip_table_latex
  19. # ] ** comma-seperated
  20. #
  21. # [{calculation}]: -- calculation name must exist in refdata.db Calculation table
  22. # relativity: = value(s) in [none, scalar, full] ** comma-seperated
  23. # reference = value in [any, NIST, Lee97, Curtiss97]
  24. # programs = value(s) in [LD1, LD1_XC, LD1_SCAN, LD1_TPSS, OPIUM] ** comma-seperated
  25.  
  26. [config]
  27. zed = 8,16,34,52,84
  28. dx = .005
  29. dx_increment = .001
  30. calculations = PBE,PBESOL,TPSS,SCAN,HF,PBE0
  31. outputs = ip_vs_atom_stats
  32.  
  33. [PBE]
  34. relativity = none
  35. reference = any
  36. programs = LD1
  37.  
  38. [PBESOL]
  39. relativity = none
  40. reference = any
  41. programs = LD1
  42.  
  43.  
  44. [TPSS]
  45. relativity = none
  46. reference = any
  47. programs = LD1_TPSS
  48.  
  49. [SCAN]
  50. relativity = none
  51. reference = any
  52. programs = LD1_SCAN
  53.  
  54. [HF]
  55. relativity = none
  56. reference = any
  57. programs = OPIUM
  58.  
  59. [PBE0]
  60. relativity = none
  61. reference = any
  62. programs = OPIUM
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