sc::TCSCF(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

🌟 NAME 🌟

okay so bestie, this is the manual page for sc::TCSCF from MPQC, and we're about to get into it 💅✨

🦋 SYNOPSIS 🦋

Inherits sc::SCF.

Inherited by sc::TCHF.

like, it's part of the sc::SCF family tree and sc::TCHF is its child, iykyk 🌈

💖 Public Member Functions 💖

  • TCSCF(StateIn &) — constructor from a StateIn object, periodt
  • TCSCF(const Ref<KeyVal> &) — constructor from a KeyVal reference, iconic
  • void save_data_state(StateOut &) — saves the base classes (with save_data_state) and the members in the exact same order that the StateIn CTOR initializes them, no cap 🔥
  • void print(std::ostream &o=ExEnv::out0()) const — prints info about the object to the stream, default is ExEnv::out0() because convenience slay
  • double occupation(int ir, int vectornum) — returns the occupation, bestie 🎀
  • double alpha_occupation(int irrep, int vectornum) — returns the alpha occupation, giving what it needs to give 💜
  • double beta_occupation(int irrep, int vectornum) — returns the beta occupation, fr fr
  • int n_fock_matrices() const — how many Fock matrices, lowkey important
  • RefSymmSCMatrix fock(int) — gets you a Fock matrix, obsessed
  • RefSymmSCMatrix effective_fock() — returns the effective Fock, main character energy ✨
  • RefSymmSCMatrix density() — returns the SO density, periodt 💅
  • RefSymmSCMatrix alpha_density() — returns alpha electron densities in the SO basis, we love to see it
  • RefSymmSCMatrix beta_density() — returns beta electron densities in the SO basis, slay
  • void symmetry_changed() — call this if you've changed the molecular symmetry of the molecule contained by this MolecularEnergy, like duh 😭
  • int spin_polarized() — returns 1 if the alpha density is not equal to the beta density, that's the whole vibe check

🌸 Protected Member Functions 🌸

  • void set_occupations(const RefDiagSCMatrix &evals) — sets those occupations, bestie
  • void init_vector() — initializes the vector, iconic
  • void done_vector() — finishes the vector, done and dusted
  • void reset_density() — resets the density, clean slate energy
  • double new_density() — returns a new density value, giving what it needs to give
  • double scf_energy() — the SCF energy, the whole point tbh
  • Ref<SCExtrapData> extrap_data() — returns extrapolation data, fancy 🧚
  • void init_gradient() — initializes the gradient, we're going places
  • void done_gradient() — finishes the gradient, slay
  • RefSymmSCMatrix lagrangian() — the Lagrangian matrix, very main character
  • RefSymmSCMatrix gradient_density() — density for the gradient, lowkey essential
  • void init_hessian() — initializes the Hessian, big brain moment
  • void done_hessian() — finishes the Hessian, periodt 🫶

🎀 Protected Attributes 🎀

okay so there are a LOT of these, bestie, and we're listing every single one because that's the assignment 💖

  • int user_occupations_
  • int tndocc_
  • int nirrep_
  • int * ndocc_
  • int osa_
  • int osb_
  • double occa_
  • double occb_
  • double ci1_
  • double ci2_
  • ResultRefSymmSCMatrix focka_
  • ResultRefSymmSCMatrix fockb_
  • ResultRefSymmSCMatrix ka_
  • ResultRefSymmSCMatrix kb_
  • RefSymmSCMatrix cl_dens_
  • RefSymmSCMatrix cl_dens_diff_
  • RefSymmSCMatrix op_densa_
  • RefSymmSCMatrix op_densa_diff_
  • RefSymmSCMatrix op_densb_
  • RefSymmSCMatrix op_densb_diff_
  • RefSymmSCMatrix ao_gmata_
  • RefSymmSCMatrix ao_gmatb_
  • RefSymmSCMatrix ao_ka_
  • RefSymmSCMatrix ao_kb_
  • RefSymmSCMatrix cl_hcore_

like, that's a whole collection, and we respect it 🦋

✨ Additional Inherited Members ✨

they exist, bestie, and they're inherited 💜

🔥 Member Function Documentation 🔥

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

returns the alpha occupation, and the irreducible representation and the vector number within that representation are given as arguments, okay so specifics matter 💅

Reimplemented from sc::OneBodyWavefunction.

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

returns the beta occupation, and the irreducible representation and the vector number within that representation are given as arguments, same energy as alpha but beta 🎀

Reimplemented from sc::OneBodyWavefunction.

double sc::TCSCF::occupation(int irrep, int vectornum) [virtual]

returns the occupation, and yes bestie, the irreducible representation and the vector number within that representation are the arguments, we've been over this but it's important 🌸

Implements sc::OneBodyWavefunction.

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

saves 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, no cap 😤

Reimplemented from sc::SCF.

👑 Author 👑

generated automatically by Doxygen for MPQC from the source code, so you know it's official ✨

and that's the whole page, bestie 🫶💖 this was Version 2.3.1 from Sun Oct 4 2020, and we ate, periodt 💅🌈⭐

📦 where this page comes from