sc::MOIndexSpace(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💅 sc::MOIndexSpace — MPQC manual, section 3 💅

okay so bestie, this is the MPQC manual page for sc::MOIndexSpace(3). It's giving class-that-describes-a-range-of-molecular-orbitals energy, and we're gonna get into every constructor, member, and inherited bit. no cap. ✨

✨ NAME ✨

sc::MOIndexSpace — Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g. atomic orbitals).

🦋 SYNOPSIS 🦋

#include <moindexspace.h>

Inherits sc::SavableState. periodt. 💅

🌈 Public Types 🌈

  • enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 } — Describes the ordering of indices. iykyk.

🎀 Public Member Functions 🎀

  • MOIndexSpace (StateIn &) — constructor that takes a StateIn &; the page doesn't add extra prose for this one.
  • MOIndexSpace (std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral, const vector< int > &offsets, const vector< int > &nmopi, IndexOrder moorder=symmetry, const RefDiagSCMatrix &evals=0) — constructs an MOIndexSpace from the (blocked) space full_coefs. This function constructs an MOIndexSpace from (blocked) space full_coefs.
  • MOIndexSpace (std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral, const RefDiagSCMatrix &evals, int nfzc, int nfzv, IndexOrder moorder=energy) — use this when the MOIndexSpace object is a subspace of a full orbital space. This constructor should be used when the MOIndexSpace object is a subspace of a full orbital space.
  • MOIndexSpace (std::string name, const RefSCMatrix &full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &integral) — use this when the MOIndexSpace object is the full orbital space; the orbitals will be symmetry-blocked. iconic. 🌸
  • MOIndexSpace (std::string name, const Ref< MOIndexSpace > &orig_space, const RefSCMatrix &new_coefs, const Ref< GaussianBasisSet > &new_basis) — this constructor is a true hack introduced because the author had no idea how to construct what they needed. It copies orig_space but replaces its coefs with new_coefs, and its basis with new_basis.
  • 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.
  • const std::string name () const — Returns the name of this MOIndexSpace.
  • const Ref< GaussianBasisSet > basis () const — Returns the AO basis set.
  • Ref< Integral > integral () const — Returns the integral factory used to instantiate the coefficient matrix.
  • const RefSCMatrix coefs () const — Returns the coefficient matrix.
  • const RefDiagSCMatrix evals () const — Returns the 'eigenvalues' matrix.
  • vector< int > mosym () const — Returns the orbital symmetry array.
  • IndexOrder moorder () const — Returns the order of the orbitals.
  • int rank () const — Returns the rank of the space.
  • int full_rank () const — Returns the rank of the full space.
  • int nblocks () const — Returns the number of blocks.
  • vector< int > nmo () const — Returns the number of orbitals in each block.
  • vector< int > offsets () const — Returns the full-space index of the first orbital in each block.
  • int to_full_space (const int i) const — Returns the full-space index.
  • size_t memory_in_use () const — Returns how much 'significant' (i.e. O^2) memory this object uses.
  • void print (std::ostream &o=ExEnv::out0()) const — Prints out this.
  • void print_summary (std::ostream &os) const — Produces a short summary.

🫶 Additional Inherited Members 🫶

The original page puts this heading here but doesn't list any extra inherited members under it. so yeah, nothing else to report, bestie. 💀

🌸 Detailed Description 🌸

Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g. atomic orbitals). In general, such sets are subspaces of a full space of orbitals supported by the given basis. Orbitals can be symmetry-blocked, ordered by energy, etc. Examples of sets that can be described using MOIndexSpace are occupied MOs and virtual MOs. literally iconic. 💖

👑 Constructor & Destructor Documentation 👑

🎀 sc::MOIndexSpace::MOIndexSpace — the blocked-space constructor 🎀

sc::MOIndexSpace::MOIndexSpace (std::string name, const RefSCMatrix &
    full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &
    integral, const vector< int > & offsets, const vector< int > & nmopi,
    IndexOrder moorder = symmetry, const RefDiagSCMatrix & evals = 0)

This function constructs an MOIndexSpace from (blocked) space full_coefs. Block i will contain vectors [ offsets[i], offsets[i]+nmopi[i]-1 ].

By default, the space maintains the same blocked structure and the same order within blocks as the original space (moorder=symmetry). If moorder=energy and eigenvalues evals are provided, then all vectors will be put in one block and sorted according to ascending evals. slay. ✨

📋 Parameters

  • name — the name of this MOIndexSpace
  • full_coefs — symmetry-blocked transformation coefficient matrix (AO by MO) for the full space
  • basis — basis set
  • integral — integral factory
  • offsets — block offsets
  • nmopi — new block sizes
  • moorder — specifies new ordering of vectors
  • evals — used to sort the vectors

💜 sc::MOIndexSpace::MOIndexSpace — the subspace constructor 💜

sc::MOIndexSpace::MOIndexSpace (std::string name, const RefSCMatrix &
    full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &
    integral, const RefDiagSCMatrix & evals, int nfzc, int nfzv, IndexOrder
    moorder = energy)

This constructor should be used when the MOIndexSpace object is a subspace of a full orbital space. Similarly to the previous constructor, it constructs an MOIndexSpace object using a symmetry-blocked transformation coefficient matrix (AO by MO) for the full space, basis set, 'eigenvalues' and the number of orbitals with lowest (nfzc) and highest (nfzv) eigenvalues to be dropped. The orbitals in the constructed space are ordered by energy. bestie, it's giving sorted. 🫶

🦋 sc::MOIndexSpace::MOIndexSpace — the full-space constructor 🦋

sc::MOIndexSpace::MOIndexSpace (std::string name, const RefSCMatrix &
    full_coefs, const Ref< GaussianBasisSet > basis, const Ref< Integral > &
    integral)

This constructor should be used when the MOIndexSpace object is the full orbital space. The orbitals will be symmetry-blocked. main character energy fr fr. 👑

🧚 sc::MOIndexSpace::MOIndexSpace — the hack constructor 🧚

sc::MOIndexSpace::MOIndexSpace (std::string name, const Ref< MOIndexSpace >
    & orig_space, const RefSCMatrix & new_coefs, const Ref< GaussianBasisSet
    > & new_basis)

This constructor is a true hack introduced because the author had no idea how to construct what they needed. It will copy orig_space but replace its coefs with new_coefs, and its basis with new_basis.

The original page literally calls this one "a true hack" — iconic, honestly. 💀

🔥 Member Function Documentation 🔥

⭐ void sc::MOIndexSpace::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. periodt. 💅

🫶 AUTHOR 🫶

The page says: Generated automatically by Doxygen for MPQC from the source code. slay, Doxygen. 🌈

💖 Version 2.3.1, Sun Oct 4 2020, sc::MOIndexSpace(3) — generated automatically by Doxygen for MPQC from the source code. byeeee bestie 🫶

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