sc::SetIntCoor(3)

🦋 sc::SetIntCoor(3) — the MPQC manual page, bestie 🦋

🌸 NAME 🌸

sc::SetIntCoor — The SetIntCoor class describes a set of internal coordinates. That's the whole assignment, and it ate. 💅

✨ SYNOPSIS ✨

#include <coor.h>

Inherits sc::SavableState.

💖 Public Member Functions 💖

• SetIntCoor (StateIn &) — this overload is listed with no extra description in the original.
• SetIntCoor (const Ref< KeyVal > &) — The KeyVal constructor.
• 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 add (const Ref< IntCoor > &) — Adds an internal coordinate to the set.
• void add (const Ref< SetIntCoor > &) — Adds all the elements of another set to this one.
• void pop () — Removes the last coordinate from this set.
• void clear () — Removes all coordinates from the set.
• int n () const — Returns the number of coordinates in the set.
• Ref< IntCoor > coor (int i) const — Returns a reference to the i'th coordinate in the set.
• virtual void fd_bmat (const Ref< Molecule > &, RefSCMatrix &) — Compute the B matrix by finite displacements.
• virtual void bmat (const Ref< Molecule > &, RefSCMatrix &) — Compute the B matrix the old-fashioned way.
• virtual void guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &) — Create an approximate Hessian for this set of coordinates.
• virtual void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const — Print the coordinates in the set.
• virtual void update_values (const Ref< Molecule > &) — Recalculate the values of the internal coordinates in the set.
• virtual void values_to_vector (const RefSCVector &) — Copy the values of the internal coordinates to a vector.

🌈 Additional Inherited Members 🌈

The original page just puts this heading here and then immediately moves on — no extra deets listed. That's all, bestie. 🫶

💫 Detailed Description 💫

The SetIntCoor class describes a set of internal coordinates.

It can automatically generate these coordinates using a integral coordinate generator object (see the IntCoorGen class) or the internal coordinates can be explicity given.

The following is a sample ParsedKeyVal input for a SetIntCoor object.

setintcoor<SetIntCoor>: [
  <SumIntCoor>: (
    coor: [
      <StreSimpleCo>:( atoms = [ 1 2 ] )
      <StreSimpleCo>:( atoms = [ 2 3 ] )
      ]
    coef = [ 1.0 1.0 ]
    )
  <BendSimpleCo>:( atoms = [ 1 2 3 ] )
]

🎀 Constructor & Destructor Documentation 🎀

🧚 sc::SetIntCoor::SetIntCoor (const Ref< KeyVal > &)

The KeyVal constructor.

• generator — A IntCoorGen object that will be used to generate the internal coordinates.
• i — A sequence of integer keywords, all $i$ for $0 i < n$, can be assigned to IntCoor objects.

👑 Member Function Documentation 👑

⭐ virtual void sc::SetIntCoor::guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &) [virtual]

Create an approximate Hessian for this set of coordinates. This Hessian is a symmetric matrix whose i'th diagonal is the force constant for the i'th coordinate in the set.

💀 void sc::SetIntCoor::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.

✨ Author ✨

Generated automatically by Doxygen for MPQC from the source code.

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xoxo, from the MPQC source: Version 2.3.1, Sun Oct 4 2020, sc::SetIntCoor(3) 💖✨