sc::OneBodyWavefunction(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

🎀 sc::OneBodyWavefunction(3) — MPQC manual 🎀

okay bestie, welcome to the MPQC manual page for sc::OneBodyWavefunction(3). it’s giving big class-hierarchy energy, but we’re gonna make it make sense. 💖✨

💖 NAME 💖

sc::OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. that’s the whole vibe — slay. 💅

🌸 SYNOPSIS 🌸

#include <obwfn.h>
  • Inherits sc::Wavefunction.
  • Inherited by sc::ExtendedHuckelWfn, sc::HCoreWfn, and sc::SCF.

💅 Public Member Functions 💅

  • OneBodyWavefunction (StateIn &)
  • OneBodyWavefunction (const Ref< KeyVal > &) — the KeyVal constructor.
  • void save_data_state (StateOut &) — saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
  • int nelectron () — returns the number of electrons.
  • void set_desired_value_accuracy (double eps) — overload of Function::set_desired_value_accuracy().
  • RefSCMatrix so_to_mo () — returns the SO to MO transformation matrix.
  • RefSCMatrix orthog_so_to_mo () — returns the orthogonal-SO to MO transformation matrix.
  • RefSCMatrix mo_to_so () — returns the MO to SO transformation matrix.
  • RefSCMatrix mo_to_orthog_so () — returns the MO to orthogonal-SO transformation matrix.
  • RefSCMatrix eigenvectors () — deprecated.
  • virtual RefSCMatrix oso_eigenvectors ()=0 — returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
  • virtual RefDiagSCMatrix eigenvalues ()=0 — returns the MO basis eigenvalues.
  • virtual double occupation (int irrep, int vectornum)=0 — returns the occupation.
  • double occupation (int vectornum) — returns the occupation.
  • virtual int spin_unrestricted ()=0 — return 1 if the alpha orbitals are not equal to the beta orbitals.
  • virtual double alpha_occupation (int irrep, int vectornum) — returns the alpha occupation.
  • virtual double beta_occupation (int irrep, int vectornum) — returns the beta occupation.
  • double alpha_occupation (int vectornum) — returns the alpha occupation.
  • double beta_occupation (int vectornum) — returns the beta occupation.
  • virtual RefSCMatrix oso_alpha_eigenvectors ()
  • virtual RefSCMatrix oso_beta_eigenvectors ()
  • virtual RefSCMatrix alpha_eigenvectors ()
  • virtual RefSCMatrix beta_eigenvectors ()
  • virtual RefDiagSCMatrix alpha_eigenvalues ()
  • virtual RefDiagSCMatrix beta_eigenvalues ()
  • virtual RefDiagSCMatrix projected_eigenvalues (const Ref< OneBodyWavefunction > &, int alp=1)
  • virtual RefSCMatrix projected_eigenvectors (const Ref< OneBodyWavefunction > &, int alp=1) — projects the density into the current basis set.
  • virtual RefSCMatrix hcore_guess () — return a guess vector.
  • virtual RefSCMatrix hcore_guess (RefDiagSCMatrix &val) — return a guess vector and the eigenvalues.
  • void symmetry_changed () — call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
  • double orbital (const SCVector3 &r, int iorb)
  • double orbital_density (const SCVector3 &r, int iorb, double *orbval=0)
  • void print (std::ostream &o=ExEnv::out0()) const — print information about the object.

🧚 Protected Member Functions 🧚

  • void init_sym_info ()
  • int form_occupations (int *&newocc, const int *oldocc)

🍓 Protected Attributes 🍓

  • ResultRefSymmSCMatrix density_
  • AccResultRefSCMatrix oso_eigenvectors_
  • AccResultRefDiagSCMatrix eigenvalues_
  • int nirrep_
  • int * nvecperirrep_
  • double * occupations_
  • double * alpha_occupations_
  • double * beta_occupations_

🌈 Additional Inherited Members 🌈

the original page just leaves this heading here with no extra list. iconic minimalism, honestly. 💅

💖 Detailed Description 💖

A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. periodt. ✨

🎀 Constructor & Destructor Documentation 🎀

💫 sc::OneBodyWavefunction::OneBodyWavefunction (const Ref< KeyVal > &)

the KeyVal constructor. 🫶

💅 eigenvector_accuracy

gives the accuracy to which eigenvectors are initially computed. the default is 1.0e-7. accuracies are usually adjusted as needed anyway, so it should not be necessary to change this. no cap. 🌸

🔥 Member Function Documentation 🔥

💜 virtual double sc::OneBodyWavefunction::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 in sc::UnrestrictedSCF, sc::HSOSSCF, sc::TCSCF, and sc::OSSSCF.

💜 double sc::OneBodyWavefunction::alpha_occupation (int vectornum)

returns the alpha occupation. the vector number in the MO basis is given as an argument. 💖

💜 virtual double sc::OneBodyWavefunction::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 in sc::UnrestrictedSCF, sc::HSOSSCF, sc::TCSCF, and sc::OSSSCF.

💜 double sc::OneBodyWavefunction::beta_occupation (int vectornum)

returns the beta occupation. the vector number in the MO basis is given as an argument. 🫶

💜 RefSCMatrix sc::OneBodyWavefunction::eigenvectors ()

deprecated. use so_to_mo().t() instead. ⚠️

💜 virtual RefSCMatrix sc::OneBodyWavefunction::hcore_guess () [virtual]

return a guess vector. the guess transforms the orthogonal SO basis to the MO basis. ✨

💜 virtual RefSCMatrix sc::OneBodyWavefunction::hcore_guess (RefDiagSCMatrix & val) [virtual]

return a guess vector and the eigenvalues. the guess transforms the orthogonal SO basis to the MO basis. storage for the eigenvalues will be allocated. 🎀

💜 RefSCMatrix sc::OneBodyWavefunction::mo_to_orthog_so ()

returns the MO to orthogonal-SO transformation matrix. this returns the same matrix as oso_eigenvectors(). 💅

💜 virtual double sc::OneBodyWavefunction::occupation (int irrep, int vectornum) [pure virtual]

returns the occupation. the irreducible representation and the vector number within that representation are given as arguments.

Implemented in sc::UnrestrictedSCF, sc::HCoreWfn, sc::HSOSSCF, sc::CLSCF, sc::ExtendedHuckelWfn, sc::TCSCF, and sc::OSSSCF.

💜 double sc::OneBodyWavefunction::occupation (int vectornum)

returns the occupation. the vector number in the MO basis is given as an argument. 🌸

💜 virtual RefSCMatrix sc::OneBodyWavefunction::projected_eigenvectors (const Ref< OneBodyWavefunction > &, int alp = 1) [virtual]

projects the density into the current basis set. returns an orthogonalized SO to MO transformation with the orbitals. ✨

💜 void sc::OneBodyWavefunction::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.

Reimplemented in sc::HCoreWfn.

💜 void sc::OneBodyWavefunction::set_desired_value_accuracy (double eps) [virtual]

overload of Function::set_desired_value_accuracy(). must update accuracy of the eigenvectors and the eigenvalues.

Reimplemented from sc::Function.

⭐ Author ⭐

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

mwah 💋 that’s the whole page, bestie. it’s from MPQC source/version 2.3.1, dated Sun Oct 4 2020, and it’s the sc::OneBodyWavefunction(3) manual page. byeee 🦋✨

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