--- name: "sc_GaussianShell" section: "3" platform: "linux" package: "libsc-doc" version: "2.3.1-22" release: "Debian 12 (Bookworm)" platforms: ["linux"] url: "https://new.carta.tech/sc_GaussianShell" --- # sc\_GaussianShell(3) A Gaussian orbital shell. ## NAME sc::GaussianShell - A Gaussian orbital shell. ## SYNOPSIS `#include ` Inherits **sc::SavableState**. ### Public Types enum **PrimitiveType** { **Normalized**, **Unnormalized** }\ enum **GaussianType** { **Cartesian**, **Pure** }\ ### 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)\ A **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 \ 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 \ 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 ## Detailed Description A Gaussian orbital shell. ## 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 effects 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. ### 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. ## Member Function Documentation ### 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. ### void sc::GaussianShell::print (std::ostream & = ExEnv::out0`()`) const` [virtual]` Print the object. Reimplemented from **sc::DescribedClass**. ### 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 \ 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.