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sc::ShellPairCints(3) MPQC sc::ShellPairCints(3)

NAME

sc::ShellPairCints - ShellPairCints provides all primitive pair data for a given shell pair.

SYNOPSIS

#include <shellpairs.h>

Inherits sc::SavableState.

Public Member Functions


ShellPairCints (Ref< PrimPairsCints > &)
ShellPairCints (StateIn &)
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. void init (const int, const int)
prim_pair_t * prim_pair (int p1, int p2) const
double prim_pair_P (int p1, int p2, int xyz) const
double prim_pair_gamma (int p1, int p2) const
double prim_pair_ovlp (int p1, int p2) const

Friends


void init_shell_pair (ShellPairsCints &)

Additional Inherited Members

Detailed Description

ShellPairCints provides all primitive pair data for a given shell pair.

Member Function Documentation

void sc::ShellPairCints::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.

Author

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Sun Oct 4 2020 Version 2.3.1