28 #ifndef _chemistry_qc_basis_sobasis_h
29 #define _chemistry_qc_basis_sobasis_h
31 #include <chemistry/qc/basis/basis.h>
63 void add_func(
int irrep,
double coef,
int aofunc,
int sofunc);
71 int naoshell_allocated;
78 void set_naoshell(
int n);
81 double coef,
int aofunc,
int sofunc);
101 int *nfunc_in_irrep_;
104 int *func_within_irrep_;
117 int ncomponent(
int iirrep)
const {
return ncomp_[iirrep]; }
128 int nfunction(
int ishell,
int iirrep)
const;
139 int function(
int ishell);
142 int irrep(
int ishell,
int ifunc)
const;
156 return func_[ishell];
162 return irrep_[func_[ishell]+ifunc];
169 for (
int i=0; i<
irrep; i++) {
170 r += nfunc_in_irrep_[i];
178 return func_within_irrep_[func_[ishell]+ifunc];
184 return nfunc_[ishell][iirrep];
190 return funcoff_[ishell][iirrep];
int naofunction(int ishell) const
Return the number of functions in the AO shell that make up the given SO shell.
Definition: sobasis.h:126
int function_offset_within_shell(int ishell, int iirrep) const
Normally, SO shell numbering starts at zero within each irrep.
Definition: sobasis.h:188
int function_offset_for_irrep(int irrep) const
Return the offset for the first function of the given irrep.
Definition: sobasis.h:166
A template class that maintains references counts.
Definition: ref.h:361
int nfunction_in_irrep(int irrep) const
Return the number of functions in the given irrep.
Definition: sobasis.h:119
int irrep(int ishell, int ifunc) const
Convert SO shell and function number within shell to irrep.
Definition: sobasis.h:160
const SOTransform & trans(int ishell) const
Return the SOTransform object for the given shell.
Definition: sobasis.h:147
int function_within_irrep(int ishell, int ifunc) const
Convert SO shell and function number to number within irrep.
Definition: sobasis.h:176
int function(int ishell)
Convert the SO shell number to the overall number of the first function within that shell.
Definition: sobasis.h:154
int nfunction(int ishell) const
Return the number of functions in the given shell.
int nshell() const
Return the number of shells.
Definition: sobasis.h:114
int nirrep() const
Return the number of irreps.
Definition: sobasis.h:116
SOBasis(const Ref< GaussianBasisSet > &, const Ref< Integral > &)
Create an SOBasis object given a GaussianBasisSet and Integral objects.
static std::ostream & out0()
Return an ostream that writes from node 0.
A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basi...
Definition: sobasis.h:91
The base class for all reference counted objects.
Definition: ref.h:192
int max_nfunction_in_shell() const
Returns the maximum number of functions in a shell (summed over all irreps)
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
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