sc::UnrestrictedSCF(3)

💖 sc::UnrestrictedSCF(3) 💖

okay so welcome to the sc::UnrestrictedSCF(3) page from the MPQC manual, bestie. this is the main-character base class for unrestricted self-consistent-field methods, and the vibe is very “parent class handling the alpha/beta situation so you don’t have to.” fr fr.

🌸 NAME 🌸

sc::UnrestrictedSCF — a base class for unrestricted self-consistent-field methods.

✨ SYNOPSIS ✨

#include <uscf.h>

• Inherits sc::SCF.
• Inherited by sc::UHF, and sc::UKS.

🎀 Public Member Functions 🎀

• UnrestrictedSCF (StateIn &)
• UnrestrictedSCF (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.
• RefSCMatrix eigenvectors ()
• RefDiagSCMatrix eigenvalues () — returns the MO basis eigenvalues.
• RefSCMatrix oso_alpha_eigenvectors ()
• RefSCMatrix alpha_eigenvectors ()
• RefDiagSCMatrix alpha_eigenvalues ()
• RefSCMatrix oso_beta_eigenvectors ()
• RefSCMatrix beta_eigenvectors ()
• RefDiagSCMatrix beta_eigenvalues ()
• RefSymmSCMatrix alpha_density () — return alpha electron densities in the SO basis.
• RefSymmSCMatrix beta_density () — return beta electron densities in the SO basis.
• RefSymmSCMatrix density () — returns the SO density.
• void symmetry_changed () — call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
• double occupation (int, int) — returns the occupation.
• double alpha_occupation (int, int) — returns the alpha occupation.
• double beta_occupation (int, int) — returns the beta occupation.
• 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.
• void print (std::ostream &o=ExEnv::out0()) const — print information about the object.
• int n_fock_matrices () const
• RefSymmSCMatrix fock (int i) — returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to CLSCF and HSOSSCF!).
• RefSymmSCMatrix effective_fock () — spin-unrestricted SCF methods do not define effective Fock matrix, thus this function should never be called.
• void set_desired_value_accuracy (double eps) — overload of Function::set_desired_value_accuracy().

🦋 Protected Member Functions 🦋

• Ref< SCExtrapError > extrap_error ()
• double compute_vector (double &, double enuclear)
• void initial_vector (int needv=1)
• void set_occupations (const RefDiagSCMatrix &)
• void set_occupations (const RefDiagSCMatrix &, const RefDiagSCMatrix &)
• void init_vector ()
• void done_vector ()
• double new_density ()
• void reset_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 ()
• void two_body_deriv_hf (double *grad, double exchange_fraction)

🍓 Protected Attributes 🍓

• Ref< PointGroup > most_recent_pg_
• int user_occupations_
• int tnalpha_
• int tnbeta_
• int nirrep_
• int * nalpha_
• int * nbeta_
• int * initial_nalpha_
• int * initial_nbeta_
• AccResultRefSCMatrix oso_eigenvectors_beta_
• AccResultRefDiagSCMatrix eigenvalues_beta_
• ResultRefSymmSCMatrix focka_
• ResultRefSymmSCMatrix fockb_
• Ref< TwoBodyInt > tbi_
• RefSymmSCMatrix densa_
• RefSymmSCMatrix densb_
• RefSymmSCMatrix gmata_
• RefSymmSCMatrix gmatb_
• RefSymmSCMatrix diff_densa_
• RefSymmSCMatrix diff_densb_

🫶 Additional Inherited Members 🫶

this heading shows up in the dump with no list under it, so that’s literally the whole vibe here. don’t come for me 💅

👑 Detailed Description 👑

A base class for unrestricted self-consistent-field methods.

💜 Member Function Documentation 💜

double sc::UnrestrictedSCF::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::UnrestrictedSCF::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.

RefSymmSCMatrix sc::UnrestrictedSCF::fock (int i) [virtual]

Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to CLSCF and HSOSSCF!). Argument i must be 0.

Implements sc::SCF.

lowkey important: the docs say i==0 is alpha and i==1 is beta, and then also say argument i must be 0. both facts stay, bestie.

double sc::UnrestrictedSCF::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::UnrestrictedSCF::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::SCF.

void sc::UnrestrictedSCF::set_desired_value_accuracy (double eps) [virtual]

Overload of Function::set_desired_value_accuracy(). Must update accuracy of the eigenvalues and eigenvectors.

Reimplemented from sc::Function.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

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💖 okay that’s the whole manual page, bestie — Version 2.3.1, dated Sun Oct 4 2020, from the MPQC source, sc::UnrestrictedSCF(3), periodt. 💖