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- # [config]
- # NOTE: all config settings are case sensitive
- #
- # zed: atomic number or range of numbers (Ex: 1-10) ** comma-seperated
- # dx: single value or range (Ex: .005-.01) ** comma-seperated
- # dx_increment: step between values in dx (if range)
- # calculations: value(s) in [PWLDA, LSD, VWNLDA, PBE, WC, PBEsol, TPSS] ** comma-seperated
- # outputs: value(s) in [
- # results_table, ** displays a table with total energies
- # results_table_latex, ** same as above but generates a latex table with the data
- # stats_table, ** displays a table with ME, MRE, MARE comparing code results vs reference
- # stats_table_latex, ** same as above but generates a latex table with the data
- # ip_graph,
- # delta_ip_vs_dx_graph,
- # delta_ip_vs_atom_graph,
- # ip_vs_atom_graph, ** plots ip over range of elements
- # ip_vs_atom_stats, ** gives stats of calcualted values vs expiremental for each calculation ran
- # grid_vs_gaussian_delta_ip_table_latex
- # ] ** comma-seperated
- #
- # [{calculation}]: -- calculation name must exist in refdata.db Calculation table
- # relativity: = value(s) in [none, scalar, full] ** comma-seperated
- # reference = value in [any, NIST, Lee97, Curtiss97]
- # programs = value(s) in [LD1, LD1_XC, LD1_SCAN, LD1_TPSS, OPIUM] ** comma-seperated
- [config]
- zed = 8,16,34,52,84
- dx = .005
- dx_increment = .001
- calculations = PBE,PBESOL,TPSS,SCAN,HF,PBE0
- outputs = ip_vs_atom_stats
- [PBE]
- relativity = none
- reference = any
- programs = LD1
- [PBESOL]
- relativity = none
- reference = any
- programs = LD1
- [TPSS]
- relativity = none
- reference = any
- programs = LD1_TPSS
- [SCAN]
- relativity = none
- reference = any
- programs = LD1_SCAN
- [HF]
- relativity = none
- reference = any
- programs = OPIUM
- [PBE0]
- relativity = none
- reference = any
- programs = OPIUM
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