Member 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 (C-style array of arrays!! not single block 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.

Member 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.)

Member sc::Integral::electron_repulsion ()

Use sc::Integral::coulomb<4>() instead.

Member sc::Integral::electron_repulsion2 ()

Use sc::Integral::coulomb<2>() instead.

Member sc::Integral::electron_repulsion3 ()

Use sc::Integral::coulomb<3>() instead.