sc::MolecularEnergy(3)

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version 2.3.1 · 5 versions
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💖 sc::MolecularEnergy(3) — the MolecularEnergy abstract class, bestie edition 💖

Okay so this is from the MPQC manual, section 3. The header says sc::MolecularEnergy(3), and the whole vibe is: this is the MolecularEnergy abstract class, and it inherits from the Function class. Yes bestie, that's the NAME section. Slay.

🌸 NAME 🌸

sc::MolecularEnergy — The MolecularEnergy abstract class inherits from the Function class. Periodt.

✨ SYNOPSIS ✨

#include <energy.h>

Inherits sc::Function.

Inherited by sc::SumMolecularEnergy, sc::TaylorMolecularEnergy, and sc::Wavefunction.

🫶 Public Member Functions

  • MolecularEnergy (const MolecularEnergy &) — copy constructor energy.
  • MolecularEnergy (const Ref< KeyVal > &) — The KeyVal constructor. Keywords are below, bestie 💅
  • MolecularEnergy (StateIn &) — constructor from StateIn.
  • 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 set_checkpoint () — Set up checkpointing.
  • void set_checkpoint_file (const char *) — signature only, no extra tea in the manual.
  • void set_checkpoint_freq (int freq) — signature only, no extra tea in the manual.
  • bool if_to_checkpoint () const — Check if need to checkpoint.
  • const char * checkpoint_file () const — signature only, no extra tea in the manual.
  • int checkpoint_freq () const — signature only, no extra tea in the manual.
  • MolecularEnergy & operator= (const MolecularEnergy &) — assignment operator.
  • virtual double energy () — A wrapper around value().
  • virtual Ref< Molecule > molecule () const — signature only, no extra tea in the manual.
  • virtual RefSCDimension moldim () const — signature only, no extra tea in the manual.
  • void guess_hessian (RefSymmSCMatrix &) — Compute a quick, approximate hessian.
  • RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &) — signature only, no extra tea in the manual.
  • RefSymmSCMatrix hessian () — If a molecule hessian object is given, it will be used to provide a hessian.
  • int hessian_implemented () const — signature only, no extra tea in the manual.
  • void set_x (const RefSCVector &) — Set and retrieve the coordinate values.
  • RefSCVector get_cartesian_x () — Return the cartesian coordinates.
  • RefSCVector get_cartesian_gradient () — Return the cartesian gradient.
  • RefSymmSCMatrix get_cartesian_hessian () — Return the cartesian hessian.
  • Ref< MolecularCoor > molecularcoor () — signature only, no extra tea in the manual.
  • virtual void symmetry_changed () — Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
  • Ref< NonlinearTransform > change_coordinates () — An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system.
  • void print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const — Nicely print n x 3 data that are stored in a vector.
  • void print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const — another overload, same name, same signature energy.
  • void print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const — another overload, same name, same signature energy.
  • virtual void print (std::ostream &=ExEnv::out0()) const — Print information about the object.

🛡️ Protected Member Functions

  • void failure (const char *) — signature only, no extra tea in the manual.
  • virtual void set_energy (double) — This is just a wrapper around set_value().
  • virtual void set_gradient (RefSCVector &) — These are passed gradients and hessian in cartesian coordinates.
  • virtual void set_hessian (RefSymmSCMatrix &) — signature only, no extra tea in the manual.
  • void x_to_molecule () — signature only, no extra tea in the manual.
  • void molecule_to_x () — signature only, no extra tea in the manual.

🔒 Protected Attributes

  • Ref< PointGroup > initial_pg_ — protected attribute, right there in the manual.
  • int print_molecule_when_changed_ — protected attribute, right there in the manual.

🧬 Additional Inherited Members

There are additional inherited members from the base class, bestie. The manual just drops this heading here and keeps it moving.

💅 DETAILED DESCRIPTION 💅

The MolecularEnergy abstract class inherits from the Function class.

It computes the energy of the molecule as a function of the geometry. The coordinate system used can be either internal or cartesian.

🎀 CONSTRUCTOR & DESTRUCTOR DOCUMENTATION 🎀

🌟 sc::MolecularEnergy::MolecularEnergy (const Ref< KeyVal > &) 🌟

The KeyVal constructor. Here are the keywords it reads, no cap:

  • molecule — A Molecule object. There is no default.
  • coor — A MolecularCoor object that describes the coordinates. If this is not given cartesian coordinates will be used. For convenience, two keywords needed by the MolecularCoor object are automatically provided: natom3 and matrixkit.
  • value_accuracy — Sets the accuracy to which values are computed. The default is 1.0e-6 atomic units.
  • gradient_accuracy — Sets the accuracy to which gradients are computed. The default is 1.0e-6 atomic units.
  • hessian_accuracy — Sets the accuracy to which hessians are computed. The default is 1.0e-4 atomic units.
  • hessian — Specifies a MolecularHessian object that is used to compute the hessian. If this MolecularEnergy specialization does not provide a hessian of its own, and a hessian is needed, then this keyword must be specified.
  • guess_hessian — Specifies a MolecularHessian object that is used to compute a guess hessian. Guess hessians are used to improve the rate of convergence of optimizations. If this keyword is not specified, and a MolecularCoor object is given by coor, then the guess hessian is obtained from the MolecularCoor object. If neither this nor coor are given, then Function::guess_hessian is used, which returns a unit matrix.
  • print_molecule_when_changed — If true, then whenever the molecule's coordinates are updated they will be printed. The default is true.
  • checkpoint — If true, then this object will be checkpointed during its evaluation. Not all implementations of MolecularEnergy support checkpointing. The default is false.
  • checkpoint_file — Specifies the name of the file into which this object will be checkpointed. Default is '<inpubasename>.ckpt', where '<inputbasename>' is the name of the input file without '.in'.
  • checkpoint_freq — Specifies how often this object to be checkpointed. Only matters for objects which are computed iteratively. Default is 1.

🔥 MEMBER FUNCTION DOCUMENTATION 🔥

🌈 Ref<NonlinearTransform> sc::MolecularEnergy::change_coordinates () [virtual] 🌈

An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. A return value of 0 means the coordinates were not changed. Otherwise, a transform object to the new coordinate system is return. The function object applies the transform to any objects it contains. This will obsolete the function data.

Reimplemented from sc::Function.

🦋 void sc::MolecularEnergy::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::Function.

Reimplemented in sc::MBPT2, sc::MBPT2_R12, sc::SumMolecularEnergy, sc::HCoreWfn, sc::SCF, sc::PsiCCSD_T, sc::PsiCCSD, sc::Wavefunction, sc::HSOSSCF, sc::PsiSCF, sc::HSOSKS, sc::OneBodyWavefunction, sc::UKS, sc::CLSCF, sc::CLKS, sc::UnrestrictedSCF, sc::TaylorMolecularEnergy, sc::TCSCF, sc::ExtendedHuckelWfn, sc::OSSSCF, sc::PsiWavefunction, sc::UHF, sc::CLHF, sc::HSOSHF, sc::MP2BasisExtrap, sc::OSSHF, and sc::TCHF.

💜 virtual void sc::MolecularEnergy::set_gradient (RefSCVector &) [protected], [virtual] 💜

These are passed gradients and hessian in cartesian coordinates. The gradient and hessian in internal coordinates are computed.

Reimplemented from sc::Function.

🦋 AUTHOR 🦋

Generated automatically by Doxygen for MPQC from the source code.

💖 cute sign-off: that's the whole page from MPQC — Version 2.3.1, dated Sun Oct 4 2020. Bye bestie, go compute some energies 💅✨

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