Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module output_tab
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Module output_tab

Classes [hide private]
  OutputTab
Output tab for the Jaguar panels.
Variables [hide private]
  FILE_NAMES = ["Gaussian input file (.gau)", "GAMESS input file...
  FORMAT_NAMES = [("large", "Large values (f5.2, labels, list)")...
  FORMAT_VALUE_TO_INDEX = {v: i for i, (v, n) in enumerate(FORMA...
  FORMAT_INDEX_TO_VALUE = {i: v for i, (v, n) in enumerate(FORMA...
  IP_OCCUPIED_VALUE_TO_FORMAT = {mm.MMJAG_IP_ORBITALS_OCCUPIED_L...
  IP_ALL_VALUE_TO_FORMAT = {mm.MMJAG_IP_ORBITALS_ALL_LARGE: "lar...
  FORMAT_TO_OCCUPIED_VALUE = {v: k for k, v in IP_OCCUPIED_VALUE...
  FORMAT_TO_ALL_VALUE = {v: k for k, v in IP_ALL_VALUE_TO_FORMAT...
  ORBITAL_NAMES = [("none", "None"), ("occupied", "Occupied"), (...
  ORBITAL_VALUE_TO_INDEX = {v: i for i, (v, n) in enumerate(ORBI...
  ORBITAL_INDEX_TO_VALUE = {i: v for i, (v, n) in enumerate(ORBI...
  STAGE_DATA = [(mm.MMJAG_IKEY_IP102, "At end of job"), (mm.MMJA...
  STAGE_INDEX_TO_VALUE = {i: v for i, (v, n) in enumerate(STAGE_...
  STAGE_VALUE_TO_INDEX = {v: i for i, (v, n) in enumerate(STAGE_...
  STANDARD_NAMES = ["Echo input file and parameter list", "Memor...
Variables Details [hide private]

FILE_NAMES

Value:
["Gaussian input file (.gau)", "GAMESS input file (.gamess)", "Spartan\
 archive file (.arc)", "XYZ file (.xyz)", "Molden orbitals file (.molf\
)",]

FORMAT_NAMES

Value:
[("large", "Large values (f5.2, labels, list)"), ("f10", "All values (\
f10.5, labels, table)"), ("f19", "All values (f19.15, list)"), ("f8", \
"All values (f8.5, list)"), ("e15", "All values (e15.6, table)"),]

FORMAT_VALUE_TO_INDEX

Value:
{v: i for i, (v, n) in enumerate(FORMAT_NAMES)}

FORMAT_INDEX_TO_VALUE

Value:
{i: v for i, (v, n) in enumerate(FORMAT_NAMES)}

IP_OCCUPIED_VALUE_TO_FORMAT

Value:
{mm.MMJAG_IP_ORBITALS_OCCUPIED_LARGE: "large", mm.MMJAG_IP_ORBITALS_OC\
CUPIED_F10_5: "f10", mm.MMJAG_IP_ORBITALS_OCCUPIED_F19_15: "f19", mm.M\
MJAG_IP_ORBITALS_OCCUPIED_F8_5: "f8", mm.MMJAG_IP_ORBITALS_OCCUPIED_E1\
5_6: "e15",}

IP_ALL_VALUE_TO_FORMAT

Value:
{mm.MMJAG_IP_ORBITALS_ALL_LARGE: "large", mm.MMJAG_IP_ORBITALS_ALL_F10\
_5: "f10", mm.MMJAG_IP_ORBITALS_ALL_F19_15: "f19", mm.MMJAG_IP_ORBITAL\
S_ALL_F8_5: "f8", mm.MMJAG_IP_ORBITALS_ALL_E15_6: "e15",}

FORMAT_TO_OCCUPIED_VALUE

Value:
{v: k for k, v in IP_OCCUPIED_VALUE_TO_FORMAT.iteritems()}

FORMAT_TO_ALL_VALUE

Value:
{v: k for k, v in IP_ALL_VALUE_TO_FORMAT.iteritems()}

ORBITAL_NAMES

Value:
[("none", "None"), ("occupied", "Occupied"), ("all", "All"),]

ORBITAL_VALUE_TO_INDEX

Value:
{v: i for i, (v, n) in enumerate(ORBITAL_NAMES)}

ORBITAL_INDEX_TO_VALUE

Value:
{i: v for i, (v, n) in enumerate(ORBITAL_NAMES)}

STAGE_DATA

Value:
[(mm.MMJAG_IKEY_IP102, "At end of job"), (mm.MMJAG_IKEY_IP105, "After \
HF initial guess"), (mm.MMJAG_IKEY_IP104, "After SCF"), (mm.MMJAG_IKEY\
_IP107, "After final localization"), (mm.MMJAG_IKEY_IP101, "Each itera\
tion (in CO space)"), (mm.MMJAG_IKEY_IP103, "Each iteration (in AO spa\
ce)"),]

STAGE_INDEX_TO_VALUE

Value:
{i: v for i, (v, n) in enumerate(STAGE_DATA)}

STAGE_VALUE_TO_INDEX

Value:
{v: i for i, (v, n) in enumerate(STAGE_DATA)}

STANDARD_NAMES

Value:
["Echo input file and parameter list", "Memory, disk and I/O informati\
on", "Detailed timing information", "Geometries in atomic units also",\
 "Multipole moments in atomic units also", "Bond lengths and angles", \
"Connectivity table", "Geometry optimization details", "Overlap matrix\
", "One-electron Hamiltonian", "Gaussian function list (basis set)", "\
Gaussian function list (derivatives)",]