sc::PsiWavefunction(3)

💅 sc::PsiWavefunction(3) — MPQC manual page, bestie 💅

🌸 NAME 🌸

okay so sc::PsiWavefunction — PsiWavefunction is an abstract base for all Psi wave functions. no cap, that's literally the NAME section and it ate. 💖

✨ SYNOPSIS ✨

#include <psiwfn.h>

• Inherits sc::Wavefunction.
• Inherited by sc::PsiCCSD, sc::PsiCCSD_T, and sc::PsiSCF.

🌟 Public Member Functions 🌟

• PsiWavefunction (const Ref< KeyVal > &) — the KeyVal constructor. 👑
• PsiWavefunction (StateIn &) — the other constructor; the original page gives it no extra description. 🫶
• 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. yes, that exact order, periodt. 💾
• virtual void write_basic_input (int conv) — writes out Psi input file entries specific to this PsiWavefunction. 📝
• void compute () — recompute at least the results that have compute true and are not already computed. 🔁
• void print (std::ostream &o=ExEnv::out0()) const — print information about the object. 🖨️
• RefSymmSCMatrix density () — returns the SO density. 🧪
• int nelectron () — returns the number of electrons. ⚛️
• Ref< PsiExEnv > get_psi_exenv () const — return an associated PsiExEnv object. 🔗
• Ref< PsiInput > get_psi_input () const — return an associated PsiInput object. 🔗

🛡️ Protected Member Functions 🛡️

• virtual void write_input (int conv)=0 — prepares a complete Psi input file. The input file is assumed to have been opened. 📂

🔒 Protected Attributes 🔒

• int nirrep_
• int * docc_
• int * socc_
• int * frozen_docc_
• int * frozen_uocc_
• int multp_
• int charge_
• char * memory_

🧬 Additional Inherited Members 🧬

lowkey the page just says Additional Inherited Members and dips — it doesn't list them out any further here. 🙈

🌈 Detailed Description 🌈

PsiWavefunction is an abstract base for all Psi wave functions. it's giving foundational abstract-base main character energy. 💅

Its KeyVal constructor is invoked by all KeyVal constructors of concrete implementations of PsiWavefunction. iykyk. 🫶

🎀 Constructor & Destructor Documentation 🎀

sc::PsiWavefunction::PsiWavefunction (const Ref< KeyVal > &)

The KeyVal constructor.

• psienv — specifies a PsiExEnv object. There is no default. 🚨
• memory — this integer specifies the amount of memory (in bytes) for Psi to use. The default is 2000000. 🧠
• debug — this integer can be used to produce output for debugging. The default is 0. 🐞

💜 Member Function Documentation 💜

void sc::PsiWavefunction::compute () [virtual]

Recompute at least the results that have compute true and are not already computed. This should only be called by Result's members. 🔁

Implements sc::Compute.

void sc::PsiWavefunction::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. highkey important. 💾

Reimplemented from sc::MolecularEnergy.

Reimplemented in sc::PsiCCSD_T, sc::PsiCCSD, and sc::PsiSCF.

virtual void sc::PsiWavefunction::write_basic_input (int conv) [virtual]

Writes out Psi input file entries specific to this PsiWavefunction. The input file is assumed to have been opened. 📝

Reimplemented in sc::PsiUHF, sc::PsiHSOSHF, and sc::PsiCLHF.

✍️ Author ✍️

Generated automatically by Doxygen for MPQC from the source code.

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That's the whole manual page, bestie. It's from the MPQC manual, version 2.3.1, dated Sun Oct 4 2020, and the page is sc::PsiWavefunction(3). fr fr, slay. 💅🫶