28 #ifndef _chemistry_qc_basis_sointegral_h
29 #define _chemistry_qc_basis_sointegral_h
31 #include <chemistry/qc/basis/integral.h>
32 #include <chemistry/qc/basis/tbint.h>
33 #include <chemistry/qc/basis/sobasis.h>
48 int only_totally_symmetric_;
58 const double *
buffer()
const {
return buffer_; }
68 virtual void reinitialize();
70 int only_totally_symmetric()
const {
return only_totally_symmetric_; }
71 void set_only_totally_symmetric(
int i) { only_totally_symmetric_ = i; }
86 int only_totally_symmetric_;
96 const double *
buffer()
const {
return buffer_; }
106 virtual void reinitialize();
108 int only_totally_symmetric()
const {
return only_totally_symmetric_; }
109 void set_only_totally_symmetric(
int i) { only_totally_symmetric_ = i; }
126 int only_totally_symmetric_;
138 const double *
buffer()
const {
return buffer_; }
145 virtual void compute_shell(
int so_shell1,
int so_shell2,
int so_shell3,
int so_shell4);
152 int redundant()
const {
return redundant_; }
156 int only_totally_symmetric()
const {
return only_totally_symmetric_; }
157 void set_only_totally_symmetric(
int i) { only_totally_symmetric_ = i; }
174 int only_totally_symmetric_;
186 const double *
buffer()
const {
return buffer_; }
193 virtual void compute_shell(
int so_shell1,
int so_shell2,
int so_shell3,
int so_shell4);
200 int redundant()
const {
return redundant_; }
204 int only_totally_symmetric()
const {
return only_totally_symmetric_; }
205 void set_only_totally_symmetric(
int i) { only_totally_symmetric_ = i; }
OneBodySOInt computes two-center one-electron integrals in a symmetry-adapted basis.
Definition: sointegral.h:39
virtual void compute_shell(int so_shell1, int so_shell2)
computes an SO shell doublet of integrals
TwoBodySODerivInt computes four-center two-electron derivative integrals in a symmetry-adapted basis.
Definition: sointegral.h:162
A template class that maintains references counts.
Definition: ref.h:361
const double * buffer() const
TODO document OneBodySOInt::buffer()
Definition: sointegral.h:58
virtual void compute_shell(int so_shell1, int so_shell2)
computes an SO shell doublet of integrals
OneBodySODerivInt computes two-center one-electron integrals in a symmetry-adapted basis.
Definition: sointegral.h:77
const double * buffer() const
TODO document TwoBodySODerivInt::buffer()
Definition: sointegral.h:186
virtual void compute_shell(int so_shell1, int so_shell2, int so_shell3, int so_shell4)
computes an SO shell quartet of integrals
const double * buffer() const
TODO document TwoBodySOInt::buffer()
Definition: sointegral.h:138
The base class for all reference counted objects.
Definition: ref.h:192
const double * buffer() const
TODO document OneBodySODerivInt::buffer()
Definition: sointegral.h:96
TwoBodySOInt computes four-center two-electron integrals in a symmetry-adapted basis.
Definition: sointegral.h:114
virtual void compute_shell(int so_shell1, int so_shell2, int so_shell3, int so_shell4)
computes an SO shell quartet of derivative integrals
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
Generated at Sun Jan 26 2020 23:23:57 for MPQC
3.0.0-alpha using the documentation package Doxygen
1.8.16.