32#ifndef _chemistry_qc_cints_shellpairs_h
33#define _chemistry_qc_cints_shellpairs_h
35#include <util/ref/ref.h>
36#include <chemistry/qc/basis/basis.h>
37#include <chemistry/qc/cints/primpairs.h>
44class ShellPairCints :
virtual public SavableState {
61 prim_pair_t* prim_pair(
int p1,
int p2)
const {
return prim_pairs_->prim_pair(p1+prim1_offset_,p2+prim2_offset_); };
62 double prim_pair_P(
int p1,
int p2,
int xyz)
const {
return prim_pairs_->P(p1+prim1_offset_,p2+prim2_offset_,xyz); };
63 double prim_pair_gamma(
int p1,
int p2)
const {
return prim_pairs_->gamma(p1+prim1_offset_,p2+prim2_offset_); };
64 double prim_pair_ovlp(
int p1,
int p2)
const {
return prim_pairs_->ovlp(p1+prim1_offset_,p2+prim2_offset_); }
69class ShellPairsCints:
virtual public SavableState {
86 friend void init_shell_pair(ShellPairsCints&);
88 shell_pair_->init(bs1_->shell_to_primitive(si), bs2_->shell_to_primitive(sj));
89 return shell_pair_.pointer();
A template class that maintains references counts.
Definition ref.h:332
ShellPairCints provides all primitive pair data for a given shell pair.
Definition shellpairs.h:44
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
ShellPairsCints contains primitive pair data for all shell pairs.
Definition shellpairs.h:69
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61
Definition primpairs.h:40