sc::MP2R12Energy(3)

💖 NAME 💖

okay so this is the MPQC manual page for sc::MP2R12Energy(3), bestie — and the class is literally the object that computes and maintains MP2-R12 energies. Main character energy fr fr. 💅

✨ SYNOPSIS ✨

#include <mp2r12_energy.h>

Inherits sc::SavableState.

🫶 Public Member Functions 🫶

• MP2R12Energy (StateIn &) — public constructor listed in the API.
• MP2R12Energy (Ref< R12IntEval > &r12eval, LinearR12::StandardApproximation stdapp, int debug) — public constructor listed in the API.
• 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 obsolete () — public member function, exactly as listed.
• void print (std::ostream &o=ExEnv::out0()) const — print the object.
• void print_pair_energies (bool spinadapted, std::ostream &so=ExEnv::out0()) — public member function, exactly as listed.
• Ref< R12IntEval > r12eval () const — public member function, exactly as listed.
• LinearR12::StandardApproximation stdapp () const — public member function, exactly as listed.
• bool gbc () const — returns whether Generalized Brillouin Condition (GBC) was used in evaluation of the MP2-R12 intermediates.
• bool ebc () const — returns whether Extended Brillouin Condition (EBC) was used in evaluation of the MP2-R12 intermediates and the MP2-R12 energy.
• void set_debug (int debug) — public member function, exactly as listed.
• int get_debug () const — public member function, exactly as listed.
• RefSCDimension dim_aa () const — public member function, exactly as listed.
• RefSCDimension dim_ab () const — public member function, exactly as listed.
• RefSCDimension dim_s () const — public member function, exactly as listed.
• RefSCDimension dim_t () const — public member function, exactly as listed.
• void compute () — computes the first-order R12 wave function and MP2-R12 energy.
• double compute_pair_function_aa (int ij, const SCVector3 &r1, const SCVector3 &r2) — computes the value of the alpha-alpha pair function ij when electrons 1 and 2 reside at r1 and r2.
• double compute_pair_function_ab (int ij, const SCVector3 &r1, const SCVector3 &r2) — computes the value of the alpha-beta pair function ij when electrons 1 and 2 reside at r1 and r2.
• void compute_pair_function_aa (int ij, const Ref< TwoBodyGrid > &tbgrid) — computes values of the alpha-alpha pair function ij on tbgrid.
• void compute_pair_function_ab (int ij, const Ref< TwoBodyGrid > &tbgrid) — computes values of the alpha-beta pair function ij on tbgrid.
• RefSCVector emp2_aa () const — returns the vector of MP2 alpha-alpha pair energies.
• RefSCVector emp2_ab () const — returns the vector of MP2 alpha-beta pair energies.
• RefSCVector er12_aa () const — returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies.
• RefSCVector er12_ab () const — returns the vector of R12 correction to MP2-R12 alpha-beta pair energies.
• RefSCVector emp2r12_aa () const — returns the vector of MP2-R12 alpha-alpha pair energies.
• RefSCVector emp2r12_ab () const — returns the vector of MP2-R12 alpha-beta pair energies.
• double energy () — returns total MP2-R12 correlation energy.
• RefSCMatrix C_aa () — returns the matrix of amplitudes of alpha-alpha r12-multiplied occupied orbital pairs in the first-order pair function.
• RefSCMatrix C_ab () — returns the matrix of amplitudes of alpha-beta r12-multiplied occupied orbital pairs in the first-order pair function.
• RefSCMatrix T2_aa () — returns the matrix of amplitudes of alpha-alpha virtuals orbital pairs in the first-order pair function.
• RefSCMatrix T2_ab () — returns the matrix of amplitudes of alpha-beta virtuals orbital pairs in the first-order pair function.

🌈 Additional Inherited Members 🌈

There are additional inherited members too, but the original page doesn’t list them here. The vibes are inherited, the details are not re-listed. 💅

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🌸 Detailed Description 🌸

Class MP2R12Energy is the object that computes and maintains MP2-R12 energies. Periodt. ✨

📚 Member Function Documentation 📚

🛟 void sc::MP2R12Energy::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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okay bye bestie — this iconic page is Version 2.3.1, dated Sun Oct 4 2020, and it’s the sc::MP2R12Energy(3) MPQC manual page. Slay, no cap. 💖✨🎀