sc::MolecularFrequencies(3)

Hey bestie 💖, welcome to the glow-up of the MPQC manual page for sc::MolecularFrequencies — yes, the sc::MolecularFrequencies(3) one. It's giving quantum chemistry but make it cute, and we're keeping every single detail, no cap.

🌸 NAME 🌸

sc::MolecularFrequencies — the class used to compute the molecular frequencies and thermodynamic information. It inherits sc::SavableState. Periodt.

✨ SYNOPSIS ✨

#include <molfreq.h>

Inherits sc::SavableState.

💅 Public Member Functions 💅

• MolecularFrequencies (const Ref< KeyVal > &) — The KeyVal constructor. Full tea below.
• MolecularFrequencies (StateIn &) — the StateIn constructor; the page just gives the signature here.
• void save_data_state (StateOut &) — Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
• Ref< Molecule > molecule () const — Return the molecule.
• void compute_frequencies (const RefSymmSCMatrix &xhessian) — Given a cartesian coordinate hessian, compute the frequencies.
• int nirrep () const — Returns the number of irreps.
• int nfreq (int irrep) const — Returns the number of modes in an irrep.
• double freq (int irrep, int i) const — Returns the frequency, given the irrep and the index.
• RefSCMatrix normal_coordinates () — This returns the normal coordinates generated by compute_frequencies.
• void thermochemistry (int degeneracy, double temp=298.15, double pres=1.0) — Computes thermochemical information using information generated by calling compute_frequencies first.
• void animate (const Ref< Render > &, const Ref< MolFreqAnimate > &) — signature only on this page, no extra description attached.
• Ref< SCMatrixKit > matrixkit () — signature only on this page, no extra description attached.
• Ref< SCMatrixKit > symmatrixkit () — signature only on this page, no extra description attached.

🦋 Additional Inherited Members 🦋

Bestie, this page has the Additional Inherited Members heading here, but the original text does not list individual inherited members under it. That's the whole vibe check. 💀

🌈 Detailed Description 🌈

The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.

🎀 Constructor & Destructor Documentation 🎀

sc::MolecularFrequencies::MolecularFrequencies (const Ref< KeyVal > &)

The KeyVal constructor. These are the keywords it knows about:

• mole — A MolecularEnergy object. If this is not given then molecule must be given.
• molecule — A Molecule object. If this is not given then mole must be given.
• point_group — A PointGroup object. This is the point group used to compute the finite displacements. Since some MolecularEnergy objects cannot handle changes in the molecule's point group, the molecule must be given $C_1$ symmetry for frequency calculations. In this case, the point_group keyword can be given to reduce number of the displacements needed to compute the frequencies. If this is not given then the point group of the molecule is used.
• debug — An integer which, if nonzero, will cause extra output.
• displacement — The amount that coordinates will be displaced. The default is 0.001.

✨ Member Function Documentation ✨

double sc::MolecularFrequencies::freq (int irrep, int i) const [inline]

Returns the frequency, given the irrep and the index. compute_frequencies must be called first.

int sc::MolecularFrequencies::nfreq (int irrep) const [inline]

Returns the number of modes in an irrep. compute_frequencies must be called first.

void sc::MolecularFrequencies::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

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💖 And that's the whole page, bestie! Footer vibes: Version 2.3.1, dated Sun Oct 4 2020, for sc::MolecularFrequencies(3) from MPQC. Slay. 🫶