sc::GaussianShell(3)

Hey bestie 💖 welcome to the sc::GaussianShell(3) page — the MPQC manual page for sc::GaussianShell, rewritten with group-chat energy but keeping every single technical detail. This is the whole Gaussian orbital shell moment. No cap. ✨

🌸 NAME 🌸

sc::GaussianShell — a Gaussian orbital shell. That's the name, that's the assignment. 💅

✨ SYNOPSIS ✨

#include <gaussshell.h>

Inherits sc::SavableState.

🎀 Public Types 🎀

• enum PrimitiveType { Normalized, Unnormalized } — the two primitive-type labels, bestie. 🫶
• enum GaussianType { Cartesian, Pure } — the two Gaussian-type labels. Slay. 💅

💅 Public Member Functions 💅

• GaussianShell (int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized, bool do_normalize_shell=true) — a GaussianShell constructor. 👑
• GaussianShell (int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, PrimitiveType pt=GaussianShell::Normalized) — another GaussianShell constructor. 💖
• GaussianShell (const Ref< KeyVal > &) — construct a GaussianShell from KeyVal input. 🎀
• GaussianShell (StateIn &) — restore a GaussianShell from a StateIn object. 🦋
• GaussianShell (const Ref< KeyVal > &, int pure) — construct a GaussianShell from KeyVal input. 🌸
• 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. 💾
• int nprimitive () const — the number of primitive Gaussian shells. ✨
• int ncontraction () const — the number of contractions formed from the primitives. 🧚
• int nfunction () const — the number of basis functions. 🔥
• int max_angular_momentum () const — the maximum angular momentum in the shell. 👑
• int min_angular_momentum () const — the minimum angular momentum in the shell. 🌈
• int max_cartesian () const — the maximum number of Cartesian functions in any contraction. 💅
• int am (int con) const — the angular momentum of the given contraction. 🎀
• int max_am () const — the maximum angular momentum of any contraction. ⭐
• int min_am () const — the minimum angular momentum of any contraction. 🌸
• char amchar (int con) const — the character symbol for the angular momentum of the given contraction. 🔤
• int nfunction (int con) const — the number of basis functions coming from the given contraction. 🫶
• int ncartesian () const — the total number of functions if this shell was Cartesian. 📦
• int ncartesian_with_aminc (int aminc) const — the total number of Cartesian functions if this shift is applied to all of the angular momentums. 🌀
• int ncartesian (int con) const — the number of Cartesian functions for the given contraction. 🍓
• int is_cartesian (int con) const — returns nonzero if contraction con is Cartesian. ✅
• int is_pure (int con) const — returns nonzero if contraction con is solid harmonics. 💫
• int has_pure () const — returns nonzero if any contraction is solid harmonics. 🌟
• double coefficient_unnorm (int con, int prim) const — returns the contraction coef for unnormalized primitives. 🧮
• double coefficient_norm (int con, int prim) const — returns the contraction coef for normalized primitives. 📐
• double exponent (int iprim) const — returns the exponent of the given primitive. ⚡
• int values (CartesianIter **, SphericalTransformIter **, const SCVector3 &r, double *basis_values) — compute the values for this shell at position r. 📍
• int grad_values (CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *g_values, double *basis_values=0) const — like values(...), but computes gradients of the basis function values, too. 📈
• int hessian_values (CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *h_values, double *g_values=0, double *basis_values=0) const — like values(...), but computes first and second derivatives of the basis function values, too. 🧠
• double relative_overlap (const Ref< Integral > &, int con, int func1, int func2) const — returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. 💞
• double relative_overlap (int con, int a1, int b1, int c1, int a2, int b2, int c2) const — returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. 💖
• int equiv (const GaussianShell *s) — returns true if this and the argument are equivalent. 🟰
• double extent (double threshold) const — returns a radius. 🌐
• double monobound (double r) const — returns a bound for the basis function. 🧚
• void print (std::ostream &=ExEnv::out0()) const — print the object. 🖨️

🦋 Additional Inherited Members 🦋

This heading exists, but the page doesn't list the inherited members here. That's it. 💀

💖 Detailed Description 💖

A Gaussian orbital shell. The whole class is the moment. 💅✨

🍓 Constructor & Destructor Documentation 🍓

sc::GaussianShell::GaussianShell (int ncn, int nprm, double * e, int * am, int * pure, double ** c, PrimitiveType pt = GaussianShell::Normalized, bool do_normalize_shell = true)

A GaussianShell constructor. Users of GaussianShell must pass pointers to newed memory that is kept by GaussianShell and deleted by the destructor. The arguments for the following ctor are:

• ncn is the number of contracted functions (1 except for SP and gen. con.)
• nprm is the number of primitives
• e gives the exponents (length nprm)
• am gives the angular momentum (length ncn)
• pure is 1 for pure am and 0 for cartesian (length ncn)
• c are the contraction coefficients (length ncn by nprm)
• pt describes whether the primitive functions are to be considered normalized or unnormalized. This affects whether or not c is manipulated to give the correct normalization.
• If do_normalize_shell is true (the default), then the shell normalization constants will be folded into the coefficients.

Bestie, this is the memory-ownership caveat: those pointers are kept by GaussianShell and deleted by the destructor. Do not lose the plot. 💀🫶

sc::GaussianShell::GaussianShell (int ncn, int nprm, double * e, int * am, GaussianType pure, double ** c, PrimitiveType pt = GaussianShell::Normalized)

A GaussianShell constructor. In this ctor pure is either GaussianShell::Cartesian or Gaussian::Pure and all of the contracted functions are treated in that way. (The user doesn't need to compute generate a int*pure vector in this case.) 🧚

sc::GaussianShell::GaussianShell (const Ref< KeyVal > &, int pure)

Construct a GaussianShell from KeyVal input. If pure is nonzero Cartesian functions will be used, otherwise, solid harmonics will be used. 🌸

🔥 <orange>Member Function Documentation</orange> 🔥

double sc::GaussianShell::extent (double threshold) const

Returns a radius. All functions in the shell are below threshold outside this radius. 🌐

double sc::GaussianShell::monobound (double r) const

Returns a bound for the basis function. This bound is defined so that it is positive and monotonically decreasing as a function of r. 📉

double sc::GaussianShell::relative_overlap (int con, int a1, int b1, int c1, int a2, int b2, int c2) const

Returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. func1 and func2 are determined according to the axis exponents, a1, b1, c1, a2, b2, and c2. 💞

void sc::GaussianShell::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. 💾

int sc::GaussianShell::values (CartesianIter **, SphericalTransformIter **, const SCVector3 & r, double * basis_values)

Compute the values for this shell at position r. The basis_values argument must be vector of length nfunction(). 📍

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

That's the whole page, bestie. Version 2.3.1, dated Sun Oct 4 2020, pulled from the MPQC source code — stan the auto-generated docs. 💖✨🎀