sc::OSSSCF(3)

🌸 NAME 🌸

okay so you're looking at the manual page for sc::OSSSCF(3) from MPQC, and the class itself is sc::OSSSCF. That's the name section, short and iconic, no cap.

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✨ SYNOPSIS ✨

Inherits sc::SCF.

Inherited by sc::OSSHF.

It's giving whole inheritance family tree energy: sc::SCF is the parent vibe, and sc::OSSHF inherits from this one. 🫶

💖 Public Member Functions 💖

• OSSSCF (StateIn &)
• OSSSCF (const Ref< KeyVal > &)
• 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.
• void print (std::ostream &o=ExEnv::out0()) const — print information about the object. The stream defaults to ExEnv::out0(), bestie.
• double occupation (int ir, int vectornum) — returns the occupation.
• double alpha_occupation (int irrep, int vectornum) — returns the alpha occupation.
• double beta_occupation (int irrep, int vectornum) — returns the beta occupation.
• int n_fock_matrices () const
• RefSymmSCMatrix fock (int)
• RefSymmSCMatrix effective_fock ()
• RefSymmSCMatrix density () — returns the SO density.
• RefSymmSCMatrix alpha_density () — return alpha electron densities in the SO basis.
• RefSymmSCMatrix beta_density () — return beta electron densities in the SO basis.
• void symmetry_changed () — call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
• int spin_polarized () — return 1 if the alpha density is not equal to the beta density.

🛡️ Protected Member Functions 🛡️

• void set_occupations (const RefDiagSCMatrix &evals)
• void init_vector ()
• void done_vector ()
• void reset_density ()
• double new_density ()
• double scf_energy ()
• Ref< SCExtrapData > extrap_data ()
• void init_gradient ()
• void done_gradient ()
• RefSymmSCMatrix lagrangian ()
• RefSymmSCMatrix gradient_density ()
• void init_hessian ()
• void done_hessian ()

🎀 Protected Attributes 🎀

• int user_occupations_
• int tndocc_
• int nirrep_
• int * ndocc_
• int osa_
• int osb_
• ResultRefSymmSCMatrix cl_fock_
• ResultRefSymmSCMatrix op_focka_
• ResultRefSymmSCMatrix op_fockb_
• RefSymmSCMatrix cl_dens_
• RefSymmSCMatrix cl_dens_diff_
• RefSymmSCMatrix cl_gmat_
• RefSymmSCMatrix op_densa_
• RefSymmSCMatrix op_densa_diff_
• RefSymmSCMatrix op_gmata_
• RefSymmSCMatrix op_densb_
• RefSymmSCMatrix op_densb_diff_
• RefSymmSCMatrix op_gmatb_
• RefSymmSCMatrix cl_hcore_

🌈 Additional Inherited Members 🌈

This section is just vibing here, and the original page doesn't list any extra inherited member details underneath it. Periodt.

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📚 Member Function Documentation 📚

💖 double sc::OSSSCF::alpha_occupation (int irrep, int vectornum) [virtual] 💖

Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from sc::OneBodyWavefunction.

💖 double sc::OSSSCF::beta_occupation (int irrep, int vectornum) [virtual] 💖

Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from sc::OneBodyWavefunction.

💖 double sc::OSSSCF::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::OSSSCF::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.

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✍️ Author ✍️

Generated automatically by Doxygen for MPQC from the source code.

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xoxo, bestie 💅✨ — this iconic little page is Version 2.3.1, dated Sun Oct 4 2020, and yes the manual is sc::OSSSCF(3). Signing off fr fr 🎀🦋