sc::DenIntegrator(3)

🌸 NAME 🌸

okay bestie, welcome to the sc::DenIntegrator(3) page from the MPQC manual, section 3. This is an abstract base class for integrating the electron density. That's the whole name vibe: it's the blueprint, not the final boss. 💅

✨ SYNOPSIS ✨

#include <integrator.h>

Inherits sc::SavableState.

Inherited by sc::RadialAngularIntegrator.

💖 Public Member Functions 💖

• DenIntegrator () — Construct a new DenIntegrator.
• DenIntegrator (const Ref< KeyVal > &) — Construct a new DenIntegrator given the KeyVal input.
• DenIntegrator (StateIn &) — Construct a new DenIntegrator given the StateIn data.
• 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.
• Ref< Wavefunction > wavefunction () const — Returns the wavefunction used for the integration.
• double value () const — Returns the result of the integration.
• void set_accuracy (double a) — Sets the accuracy to use in the integration.
• double get_accuracy (void) — no extra description was given on the page, bestie; that's literally it.
• void set_compute_potential_integrals (int) — Call with non zero if the potential integrals are to be computed.
• const double * alpha_vmat () const — Returns the alpha potential integrals.
• const double * beta_vmat () const — Returns the beta potential integrals.
• virtual void init (const Ref< Wavefunction > &) — Called before integrate.
• virtual void done () — Must be called between calls to init.
• virtual void integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix &densa=0, const RefSymmSCMatrix &densb=0, double *nuclear_grad=0)=0 — Performs the integration of the given functional using the given alpha and beta density matrices.

🎀 Protected Member Functions 🎀

• void init_integration (const Ref< DenFunctional > &func, const RefSymmSCMatrix &densa, const RefSymmSCMatrix &densb, double *nuclear_gradient) — no extra blurb on the page.
• void done_integration () — no extra blurb on the page.
• void init_object () — no extra blurb on the page.

🦋 Protected Attributes 🦋

• Ref< Wavefunction > wfn_ — protected attribute, listed exactly like that.
• Ref< BatchElectronDensity > den_ — protected attribute, listed exactly like that.
• Ref< ThreadGrp > threadgrp_ — protected attribute, listed exactly like that.
• Ref< MessageGrp > messagegrp_ — protected attribute, listed exactly like that.
• double value_ — protected attribute, listed exactly like that.
• double accuracy_ — protected attribute, listed exactly like that.
• double * alpha_vmat_ — protected attribute, listed exactly like that.
• double * beta_vmat_ — protected attribute, listed exactly like that.
• int spin_polarized_ — protected attribute, listed exactly like that.
• int need_density_ — protected attribute, listed exactly like that.
• double density_ — protected attribute, listed exactly like that.
• int nbasis_ — protected attribute, listed exactly like that.
• int nshell_ — protected attribute, listed exactly like that.
• int n_integration_center_ — protected attribute, listed exactly like that.
• int natom_ — protected attribute, listed exactly like that.
• int compute_potential_integrals_ — protected attribute, listed exactly like that.
• int linear_scaling_ — protected attribute, listed exactly like that.
• int use_dmat_bound_ — protected attribute, listed exactly like that.

🌈 Additional Inherited Members 🌈

This heading is here to say there are additional inherited members, and then the detailed description follows. No extra inherited-member list appears on the original page.

💜 Detailed Description 💜

An abstract base class for integrating the electron density.

🔥 Member Function Documentation 🔥

const double* sc::DenIntegrator::alpha_vmat () const [inline]

Returns the alpha potential integrals. Stored as the lower triangular, row-major format.

const double* sc::DenIntegrator::beta_vmat () const [inline]

Returns the beta potential integrals. Stored as the lower triangular, row-major format.

virtual void sc::DenIntegrator::init (const Ref< Wavefunction > &) [virtual]

Called before integrate. Does not need to be called again unless the geometry changes or done is called.

virtual void sc::DenIntegrator::integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix & densa = 0, const RefSymmSCMatrix & densb = 0, double * nuclear_grad = 0) [pure virtual]

Performs the integration of the given functional using the given alpha and beta density matrices. The nuclear derivative contribution is placed in nuclear_grad, if it is non-null.

Implemented in sc::RadialAngularIntegrator.

void sc::DenIntegrator::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::SavableState.

Reimplemented in sc::RadialAngularIntegrator.

void sc::DenIntegrator::set_compute_potential_integrals (int)

Call with non zero if the potential integrals are to be computed. They can be returned with the vmat() member.

⭐ Author ⭐

Generated automatically by Doxygen for MPQC from the source code.

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That's the whole sc::DenIntegrator(3) page, bestie. Cute sign-off: from the MPQC source, this is Version 2.3.1, dated Sun Oct 4 2020. 🫶✨