28#ifndef _chemistry_qc_basis_tbint_h
29#define _chemistry_qc_basis_tbint_h
35#include <util/ref/ref.h>
36#include <util/group/message.h>
37#include <chemistry/qc/basis/gaussbas.h>
38#include <chemistry/qc/basis/dercent.h>
49class TwoBodyInt :
public RefCount {
69 virtual ~TwoBodyInt();
150class TwoBodyThreeCenterInt :
public RefCount {
168 virtual ~TwoBodyThreeCenterInt();
244class TwoBodyTwoCenterInt :
public RefCount {
260 virtual ~TwoBodyTwoCenterInt();
326class ShellQuartetIter {
361 virtual ~ShellQuartetIter();
363 virtual void init(
const double *,
369 virtual void start();
372 int ready()
const {
return icur < iend; }
374 int i()
const {
return i_; }
375 int j()
const {
return j_; }
376 int k()
const {
return k_; }
377 int l()
const {
return l_; }
379 int nint()
const {
return iend*jend*kend*lend; }
381 double val()
const {
return buf[index]*scale_; }
384class TwoBodyIntIter {
400 virtual ~TwoBodyIntIter();
402 virtual void start();
405 int ready()
const {
return (icur < iend); }
407 int ishell()
const {
return icur; }
408 int jshell()
const {
return jcur; }
409 int kshell()
const {
return kcur; }
410 int lshell()
const {
return lcur; }
412 virtual double scale()
const;
422class TwoBodyDerivInt :
public RefCount {
440 virtual ~TwoBodyDerivInt();
497class TwoBodyThreeCenterDerivInt :
public RefCount {
508 TwoBodyThreeCenterDerivInt(
Integral* integral,
513 virtual ~TwoBodyThreeCenterDerivInt();
564class TwoBodyTwoCenterDerivInt :
public RefCount {
574 TwoBodyTwoCenterDerivInt(
Integral* integral,
578 virtual ~TwoBodyTwoCenterDerivInt();
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition dercent.h:41
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:58
A template class that maintains references counts.
Definition ref.h:332
int nshell2() const
Return the number of shells on center two.
virtual void compute_shell(int, int, int, int, DerivCenters &)=0
Given for shell indices, this will cause the integral buffer to be filled in.
int nbasis() const
Return the number of basis functions on center one.
int nshell3() const
Return the number of shells on center three.
int nshell1() const
Return the number of shells on center one.
virtual int log2_shell_bound(int=-1, int=-1, int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block.
Ref< GaussianBasisSet > basis2()
Return the basis set on center two.
int nshell4() const
Return the number of shells on center four.
int nbasis3() const
Return the number of basis functions on center three.
int nbasis2() const
Return the number of basis functions on center two.
int nbasis1() const
Return the number of basis functions on center one.
Ref< GaussianBasisSet > basis3()
Return the basis set on center three.
const double * buffer() const
The computed shell integrals will be put in the buffer returned by this member.
Ref< GaussianBasisSet > basis4()
Return the basis set on center four.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
int nbasis4() const
Return the number of basis functions on center four.
int nshell() const
Return the number of shells on center one.
virtual void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
int nbasis2() const
Return the number of basis functions on center two.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
virtual int redundant() const
If redundant is true, then keep redundant integrals in the buffer.
Definition tbint.h:133
virtual int log2_shell_bound(int=-1, int=-1, int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
int nbasis3() const
Return the number of basis functions on center three.
virtual void set_redundant(int i)
See redundant().
Definition tbint.h:135
Ref< GaussianBasisSet > basis2()
Return the basis set on center two.
int nbasis1() const
Return the number of basis functions on center one.
int nshell2() const
Return the number of shells on center two.
int nshell3() const
Return the number of shells on center three.
int nbasis4() const
Return the number of basis functions on center four.
int nshell1() const
Return the number of shells on center one.
virtual void compute_shell(int, int, int, int)=0
Given four shell indices, integrals will be computed and placed in the buffer.
Ref< GaussianBasisSet > basis4()
Return the basis set on center four.
static const int num_tbint_types
The total number of such types.
Definition tbint.h:113
virtual const double * buffer(tbint_type type=eri) const
The computed shell integrals will be put in the buffer returned by this member.
int nshell() const
Return the number of shells on center one.
int nbasis() const
Return the number of basis functions on center one.
tbint_type
Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral,...
Definition tbint.h:111
int nshell4() const
Return the number of shells on center four.
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
Ref< GaussianBasisSet > basis3()
Return the basis set on center three.
Integral * integral() const
Return the integral factory that was used to create this object.
Definition tbint.h:141
int nbasis() const
Return the number of basis functions on center one.
int nbasis3() const
Return the number of basis functions on center three.
virtual int log2_shell_bound(int=-1, int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block.
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
const double * buffer() const
The computed shell integrals will be put in the buffer returned by this member.
int nbasis2() const
Return the number of basis functions on center two.
int nshell() const
Return the number of shells on center one.
int nshell2() const
Return the number of shells on center two.
int nbasis1() const
Return the number of basis functions on center one.
virtual void compute_shell(int, int, int, DerivCenters &)=0
Given for shell indices, this will cause the integral buffer to be filled in.
Ref< GaussianBasisSet > basis2()
Return the basis set on center two.
int nshell1() const
Return the number of shells on center one.
Ref< GaussianBasisSet > basis3()
Return the basis set on center three.
int nshell3() const
Return the number of shells on center three.
int redundant() const
If redundant is true, then keep redundant integrals in the buffer.
Definition tbint.h:226
int nshell() const
Return the number of shells on center one.
virtual const double * buffer(tbint_type type=eri) const
The computed shell integrals will be put in the buffer returned by this member.
Ref< GaussianBasisSet > basis2()
Return the basis set on center two.
int nbasis3() const
Return the number of basis functions on center three.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
virtual void compute_shell(int, int, int)=0
Given three shell indices, integrals will be computed and placed in the buffer.
virtual void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
static const int num_tbint_types
The total number of such types.
Definition tbint.h:206
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
int nshell1() const
Return the number of shells on center one.
Ref< GaussianBasisSet > basis3()
Return the basis set on center three.
int nbasis2() const
Return the number of basis functions on center two.
int nbasis() const
Return the number of basis functions on center one.
virtual int log2_shell_bound(int=-1, int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
Integral * integral() const
Return the integral factory that was used to create this object.
Definition tbint.h:234
int nshell3() const
Return the number of shells on center three.
int nbasis1() const
Return the number of basis functions on center one.
int nshell2() const
Return the number of shells on center two.
tbint_type
Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral,...
Definition tbint.h:204
void set_redundant(int i)
See redundant().
Definition tbint.h:228
int nbasis() const
Return the number of basis functions on center one.
Ref< GaussianBasisSet > basis2()
Return the basis set on center two.
virtual void compute_shell(int, int, DerivCenters &)=0
Given for shell indices, this will cause the integral buffer to be filled in.
int nbasis1() const
Return the number of basis functions on center one.
int nshell() const
Return the number of shells on center one.
int nshell1() const
Return the number of shells on center one.
int nshell2() const
Return the number of shells on center two.
virtual int log2_shell_bound(int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
int nbasis2() const
Return the number of basis functions on center two.
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
const double * buffer() const
The computed shell integrals will be put in the buffer returned by this member.
tbint_type
Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral,...
Definition tbint.h:290
int nshell2() const
Return the number of shells on center two.
int nshell1() const
Return the number of shells on center one.
int nshell() const
Return the number of shells on center one.
int redundant() const
If redundant is true, then keep redundant integrals in the buffer.
Definition tbint.h:312
virtual void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
int nbasis1() const
Return the number of basis functions on center one.
virtual int log2_shell_bound(int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
int nbasis2() const
Return the number of basis functions on center two.
Ref< GaussianBasisSet > basis2()
Return the basis set on center two.
virtual const double * buffer(tbint_type type=eri) const
The computed shell integrals will be put in the buffer returned by this member.
void set_redundant(int i)
See redundant().
Definition tbint.h:314
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
Integral * integral() const
Return the integral factory that was used to create this object.
Definition tbint.h:320
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
static const int num_tbint_types
The total number of such types.
Definition tbint.h:292
int nbasis() const
Return the number of basis functions on center one.
virtual void compute_shell(int, int)=0
Given four shell indices, integrals will be computed and placed in the buffer.