sc::ExtendedHuckelWfn(3)

📦
version 2.3.1 · 5 versions
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💅 sc::ExtendedHuckelWfn 💅

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🎀 NAME 🎀

sc::ExtendedHuckelWfn — that's the name, bestie. No cap. 💅

✨ SYNOPSIS ✨

Inherits sc::OneBodyWavefunction.

💖 Public Member Functions 💖

  • ExtendedHuckelWfn (StateIn &) — constructor signature; the original gives no extra description here. 🎀
  • ExtendedHuckelWfn (const Ref< KeyVal > &) — constructor signature; again, no extra description in the original. ✨
  • 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. 💾
  • double occupation (int irrep, int vectornum) — Returns the occupation. 🍓
  • RefSCMatrix oso_eigenvectors () — Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. 🦋
  • RefDiagSCMatrix eigenvalues () — Returns the MO basis eigenvalues. 🌸
  • RefSymmSCMatrix density () — Returns the SO density. 💜
  • int spin_polarized () — Return 1 if the alpha density is not equal to the beta density. 🔥
  • int spin_unrestricted () — Return 1 if the alpha orbitals are not equal to the beta orbitals. ⭐
  • int value_implemented () const — Information about the availability of values, gradients, and hessians. 👑

🦋 Additional Inherited Members 🦋

The original page has this heading, and it doesn't list any extra member details underneath it on this page. 🫶

👑 Member Function Documentation 👑

🍓 double sc::ExtendedHuckelWfn::occupation (int irrep, int vectornum) 🍓

[virtual] — Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments.

Implements sc::OneBodyWavefunction. 💖

🌸 void sc::ExtendedHuckelWfn::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::MolecularEnergy. 🔥

✍️ Author ✍️

Generated automatically by Doxygen for MPQC from the source code. 🎀

That's the whole page, bestie! 💖 This is from MPQC version 2.3.1, dated Sun Oct 4 2020 — sign-off complete, mwah! 💋✨🫶

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