thermo chem analysis printing

[lukekurfman]

Description

Sherrill group revisions to thermochemistry analysis printing for additional clarity. The new output for tu4 is below.

  ==> Thermochemistry Energy Analysis <==

  Raw electronic energy, E_e
  Total E_e, Electronic energy at well bottom                                           -76.02703273 [Eh]

  Zero-point vibrational energy, ZPVE = Sum_i omega_i / 2,  E_0 = E_e + ZPVE
    Vibrational ZPVE                        14.440 [kcal/mol]       60.419 [kJ/mol]       0.02301219 [Eh]        5050.592 [cm^-1]
  Correction ZPVE to E_e                    14.440 [kcal/mol]       60.419 [kJ/mol]       0.02301219 [Eh]        5050.592 [cm^-1]
  Total E_0, Enthalpy at 0 [K]                                                          -76.00402054 [Eh]
  *** Absolute enthalpy, not an enthalpy of formation ***

  Thermal (internal) energy, E (includes ZPVE and finite-temperature corrections)
    Electronic contrib to E beyond E_e       0.000 [kcal/mol]        0.000 [kJ/mol]       0.00000000 [Eh]
    Translational contrib to E               0.889 [kcal/mol]        3.718 [kJ/mol]       0.00141628 [Eh]
    Rotational contrib to E                  0.889 [kcal/mol]        3.718 [kJ/mol]       0.00141628 [Eh]
    Vibrational contrib to E                14.441 [kcal/mol]       60.423 [kJ/mol]       0.02301373 [Eh]
  Correction E                              16.219 [kcal/mol]       67.859 [kJ/mol]       0.02584628 [Eh]
  Total E, Thermal (internal) energy at  298.15 [K]                                     -76.00118645 [Eh]

  Enthalpy, H_trans = E_trans + k_B * T = E_trans + P * V
    Electronic contrib to H beyond E_e       0.000 [kcal/mol]        0.000 [kJ/mol]       0.00000000 [Eh]
    Translational contrib to H               1.481 [kcal/mol]        6.197 [kJ/mol]       0.00236046 [Eh]
    Rotational contrib to H                  0.889 [kcal/mol]        3.718 [kJ/mol]       0.00141628 [Eh]
    Vibrational contrib to H                14.441 [kcal/mol]       60.423 [kJ/mol]       0.02301373 [Eh]
  Correction H                              16.811 [kcal/mol]       70.338 [kJ/mol]       0.02679047 [Eh]
  Total H, Enthalpy at  298.15 [K]                                                      -76.00024226 [Eh]
  *** Absolute enthalpy, not an enthalpy of formation ***

  Gibbs free energy, G = H - T * S
    Electronic contrib to G beyond E_e       0.000 [kcal/mol]        0.000 [kJ/mol]       0.00000000 [Eh]
    Translational contrib to G              -8.837 [kcal/mol]      -36.975 [kJ/mol]      -0.01408304 [Eh]
    Rotational contrib to G                 -2.205 [kcal/mol]       -9.226 [kJ/mol]      -0.00351383 [Eh]
    Vibrational contrib to G                14.440 [kcal/mol]       60.418 [kJ/mol]       0.02301201 [Eh]
  Correction G                               3.398 [kcal/mol]       14.217 [kJ/mol]       0.00541514 [Eh]
  Total G, Gibbs energy at  298.15 [K]                                                  -76.02161759 [Eh]
  *** Absolute Gibbs energy, not a free energy of formation ***

User API & Changelog headlines

• Vibrational analysis printing is overhauled for clarity.

Dev notes & details

• These changes should fend off some problems seen by users. Feel free to suggest edits based on problems that have come your way.

Checklist

• Tests added for any new features It's only printing
• All or relevant fraction of full tests run

Status

• Ready for review
• Ready for merge

[loriab]

For comparison, this is "Before":

  ==> Energy Analysis <== 

  Raw electronic energy, E0
  Total E0, Electronic energy at well bottom at 0 [K]              -76.02703273 [Eh]

  Zero-point energy, ZPE_vib = Sum_i nu_i / 2
    Electronic ZPE        0.000 [kcal/mol]       0.000 [kJ/mol]      0.00000000 [Eh]
    Translational ZPE     0.000 [kcal/mol]       0.000 [kJ/mol]      0.00000000 [Eh]
    Rotational ZPE        0.000 [kcal/mol]       0.000 [kJ/mol]      0.00000000 [Eh]
    Vibrational ZPE      14.440 [kcal/mol]      60.419 [kJ/mol]      0.02301225 [Eh]        5050.605 [cm^-1]
    Correction ZPE       14.440 [kcal/mol]      60.419 [kJ/mol]      0.02301225 [Eh]        5050.605 [cm^-1]
  Total ZPE, Electronic energy at 0 [K]                            -76.00402048 [Eh]

  Thermal Energy, E (includes ZPE)
    Electronic E          0.000 [kcal/mol]       0.000 [kJ/mol]      0.00000000 [Eh]
    Translational E       0.889 [kcal/mol]       3.718 [kJ/mol]      0.00141628 [Eh]
    Rotational E          0.889 [kcal/mol]       3.718 [kJ/mol]      0.00141628 [Eh]
    Vibrational E        14.441 [kcal/mol]      60.423 [kJ/mol]      0.02301378 [Eh]
  Correction E           16.219 [kcal/mol]      67.860 [kJ/mol]      0.02584634 [Eh]
  Total E, Electronic energy at  298.15 [K]                        -76.00118639 [Eh]

  Enthalpy, H_trans = E_trans + k_B * T
    Electronic H          0.000 [kcal/mol]       0.000 [kJ/mol]      0.00000000 [Eh]
    Translational H       1.481 [kcal/mol]       6.197 [kJ/mol]      0.00236046 [Eh]
    Rotational H          0.889 [kcal/mol]       3.718 [kJ/mol]      0.00141628 [Eh]
    Vibrational H        14.441 [kcal/mol]      60.423 [kJ/mol]      0.02301378 [Eh]
  Correction H           16.811 [kcal/mol]      70.339 [kJ/mol]      0.02679052 [Eh]
  Total H, Enthalpy at  298.15 [K]                                 -76.00024221 [Eh]

  Gibbs free energy, G = H - T * S
    Electronic G         -0.000 [kcal/mol]      -0.000 [kJ/mol]     -0.00000000 [Eh]
    Translational G      -8.837 [kcal/mol]     -36.975 [kJ/mol]     -0.01408306 [Eh]
    Rotational G         -2.205 [kcal/mol]      -9.226 [kJ/mol]     -0.00351384 [Eh]
    Vibrational G        14.440 [kcal/mol]      60.418 [kJ/mol]      0.02301206 [Eh]
  Correction G            3.398 [kcal/mol]      14.218 [kJ/mol]      0.00541516 [Eh]
  Total G, Free enthalpy at  298.15 [K]                            -76.02161757 [Eh]

[loriab]

lgtm. It'd be good to have several sets of eyes upon this one, particularly those that work with students.