119class PetiteList :
public RefCount {
150 int nirrep()
const {
return nirrep_; }
151 int order()
const {
return ng_; }
152 int atom_map(
int n,
int g)
const {
return (c1_) ? n : atom_map_[n][g]; }
153 int shell_map(
int n,
int g)
const {
return (c1_) ? n : shell_map_[n][g]; }
154 int lambda(
int ij)
const {
return (c1_) ? 1 : (int) lamij_[ij]; }
155 int lambda(
int i,
int j)
const
156 {
return (c1_) ? 1 : (int) lamij_[ij_offset(i,j)]; }
158 int in_p1(
int n)
const {
return (c1_) ? 1 : (int) p1_[n]; }
159 int in_p2(
int ij)
const {
return (c1_) ? 1 : (int) lamij_[ij]; }
161 int in_p2(
int i,
int j)
const {
return (c1_) ? 1 : (int) lamij_[ij_offset(i,j)]; }
162 int in_p4(
int ij,
int kl,
int i,
int j,
int k,
int l)
const;
164 int in_p4(
int i,
int j,
int k,
int l)
const;
166 int nfunction(
int i)
const
167 {
return (c1_) ? gbs_->nbasis() : nbf_in_ir_[i]; }
169 int nblocks()
const {
return nblocks_; }
171 void print(std::ostream& =
ExEnv::out0(),
int verbose=1);
174 RefSCDimension AO_basisdim();
175 RefSCDimension SO_basisdim();
178 RefSCMatrix r(
int g);
181 SO_block * aotoso_info();
182 RefSCMatrix aotoso();
183 RefSCMatrix sotoao();
186 void symmetrize(
const RefSymmSCMatrix& skel,
const RefSymmSCMatrix& sym);
190 RefSymmSCMatrix to_SO_basis(
const RefSymmSCMatrix&);
193 RefSymmSCMatrix to_AO_basis(
const RefSymmSCMatrix&);
197 RefSCMatrix evecs_to_AO_basis(
const RefSCMatrix&);
199 RefSCMatrix evecs_to_SO_basis(
const RefSCMatrix&);
226PetiteList::in_p4(
int i,
int j,
int k,
int l)
const
231 int ij = ij_offset(i,j);
232 int kl = ij_offset(k,l);
233 sc_int_least64_t ijkl = ij_offset64(ij,kl);
236 for (
int g=1; g < ng_; g++) {
237 int gij = ij_offset(shell_map_[i][g],shell_map_[j][g]);
238 int gkl = ij_offset(shell_map_[k][g],shell_map_[l][g]);
239 sc_int_least64_t gijkl = ij_offset64(gij,gkl);
243 else if (gijkl == ijkl)