sc::PsiFile11(3)

✨ NAME ✨

sc::PsiFile11 — okay so this is the page for sc::PsiFile11(3) from the MPQC manual, and the whole vibe is: PsiFile11 is a Psi gradient file. That's the name and the tea ☕💅.

✨ SYNOPSIS ✨

#include <psifile11.h>

Inherits sc::RefCount. 🫶

💖 Public Member Functions 💖

• PsiFile11 (const string &name) — constructor moment, takes a const string &name. 👑
• void open () — opens it, no args, no drama. ✨
• void close () — closes it. bye bestie 👋
• void remove () — removes it. 💀
• int get_natom (int entry) — grabs get_natom for an int entry, returns an int. 🔥
• double get_energy (int entry) — gets the energy for int entry, returns a double. ⚡
• double get_coord (int entry, int atom, int xyz) — gets a coordinate: int entry, int atom, int xyz in, double out. 🎀
• double get_grad (int entry, int atom, int xyz) — gets a gradient: int entry, int atom, int xyz in, double out. 🌈

🦋 Additional Inherited Members 🦋

There's literally no extra member list under this heading in the original — it's just the Additional Inherited Members section, bestie. The inherited-member fact we do have is up top: PsiFile11 inherits sc::RefCount. No cap. 💜

🌸 Detailed Description 🌸

PsiFile11 is a Psi gradient file. That's the whole detailed description, and honestly? iconic. ✨

🎀 Author 🎀

Generated automatically by Doxygen for MPQC from the source code. So not a human author bio — it's the Doxygen machine doing its thing 🤖💅.

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Version 2.3.1 • Sun Oct 4 2020 • sc::PsiFile11(3) — that's the source/version and date sign-off, mwah 💋💖