28 #ifndef _chemistry_qc_basis_obint_h
29 #define _chemistry_qc_basis_obint_h
35 #include <util/ref/ref.h>
36 #include <util/state/state.h>
37 #include <math/scmat/matrix.h>
38 #include <math/scmat/elemop.h>
40 #include <chemistry/qc/basis/gaussbas.h>
41 #include <chemistry/qc/basis/dercent.h>
58 void set_position(
double*);
59 void set_vector(
double*);
68 DipoleData(
double *d) {origin[0]=d[0]; origin[1]=d[1]; origin[2]=d[2];}
69 DipoleData() {origin[0]=origin[1]=origin[2]=0.0;}
71 void set_origin(
double*);
79 const double *charges_;
80 const double *
const*positions_;
81 double *alloced_charges_;
82 double **alloced_positions_;
88 const double *
const*positions,
const double *charges,
92 int ncharges()
const {
return ncharges_; }
93 const double *charges()
const {
return charges_; }
94 const double *
const*positions()
const {
return positions_; }
160 Integral *integral()
const {
return integral_; }
219 Integral *integral()
const {
return integral_; }
257 void init(
const double * buffer,
int ishell,
int jshell,
258 int ioff,
int joff,
int nfunci,
int nfuncj,
int redund=0,
261 void start() { icur=jcur=index=0; }
262 int ready()
const {
return (icur < iend); }
265 if (jcur < ((e12)?(icur):((jend)-1))) {
277 int current_i()
const {
return icur; }
278 int current_j()
const {
return jcur; }
280 int i()
const {
return icur+ioffset; }
281 int j()
const {
return jcur+joffset; }
283 int nint()
const {
return iend*jend; }
285 double val()
const {
return buf[index]*scale_; }
313 virtual void start(
int ist=0,
int jst=0,
int ien=0,
int jen=0);
316 int ready()
const {
return (icur < iend); }
318 int ishell()
const {
return icur; }
319 int jshell()
const {
return jcur; }
321 int ijshell()
const {
return ij; }
323 int redundant()
const {
return redund; }
324 void set_redundant(
int i) { redund=i; }
326 virtual double scale()
const;
332 virtual bool cloneable();
380 int has_side_effects();
381 int has_side_effects_in_arg1();
382 int has_side_effects_in_arg2();
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
OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
Definition: obint.h:390
int nshell2() const
Return the number of shells on center two.
int nshell1() const
Return the number of shells on center one.
virtual void compute_shell(int ish, int jsh, int center)=0
Compute the derivative integrals with respect to the given center and place the result in the buffer ...
int nbasis1() const
Return the number of basis functions on the center one.
int nbasis2() const
Return the number of basis functions on the center two.
const double * buffer() const
The computed shell integrals will be put in the buffer returned by this member.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
int nshell() const
Return the number of shells on center one.
virtual void compute_shell(int ish, int jsh, DerivCenters &)=0
Compute the derivative integrals and place the result in the buffer returned by buffer().
Ref< GaussianBasisSet > basis2()
Return the basis set on center two.
int nbasis() const
Return the number of basis functions on center one.
int has_side_effects()
By default this returns nonzero.
bool cloneable()
Returns true if this SCElementOp supports the cloneable member.
void process(SCMatrixBlockIter &)
This is the fallback routine to process blocks and is called by process_spec members that are not ove...
Ref< SCElementOp > clone()
Returns a clone of this object.
void process_spec_rect(SCMatrixRectBlock *)
Matrices should call these members when the type of block is known.
OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
Definition: obint.h:100
virtual bool cloneable()
Return true if the clone member can be called.
Ref< GaussianBasisSet > basis2()
Return the basis set on the center two.
virtual Ref< OneBodyInt > clone()
Returns a clone of this.
int nshell2() const
Return the number of shells on the center two.
Ref< GaussianBasisSet > basis1()
Return the basis set on the center one.
const double * buffer() const
Returns the buffer where the integrals are placed.
virtual void compute_shell(int, int)=0
Computes the integrals between basis functions in the given shell pair.
int nbasis1() const
Returns the number of basis functions on the center one.
int nbasis() const
Returns the number of basis functions on center one.
virtual void reinitialize()
This is called for one body integrals that take data to let them know that the data they reference ha...
int nbasis2() const
Returns the number of basis functions on the center two.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
int nshell1() const
Return the number of shells on the center one.
int nshell() const
Return the number of shells on center one.
OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integ...
Definition: obint.h:444
int nshell1() const
Return the number of shells on center one.
const double * buffer() const
The computed shell integrals will be put in the buffer returned by this member.
Ref< GaussianBasisSet > basis1()
Return the basis set on center one.
virtual void compute_shell(int ish, int center)=0
Compute the derivative integrals with respect to the given center and place the result in the buffer ...
int nbasis1() const
Return the number of basis functions on center one.
int nbasis() const
Return the number of basis functions on center one.
int nshell() const
Return the number of shells on center one.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
virtual void compute_shell(int ish, DerivCenters &)=0
Compute the derivative integrals and place the result in the buffer returned by buffer().
OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis fu...
Definition: obint.h:167
int nshell1() const
Return the number of shells on the center one.
const double * buffer() const
Returns the buffer where the integrals are placed.
virtual Ref< OneBodyOneCenterInt > clone()
Returns a clone of this.
Ref< GaussianBasisSet > basis()
Return the basis set on center one.
virtual bool cloneable()
Return true if the clone member can be called.
Ref< GaussianBasisSet > basis1()
Return the basis set on the center one.
virtual void reinitialize()
This is called for one body integrals that take data to let them know that the data they reference ha...
int nbasis1() const
Returns the number of basis functions on the center one.
virtual void compute_shell(int)=0
Computes the integrals for basis functions on the given shell.
int nbasis() const
Returns the number of basis functions on center one.
int nshell() const
Return the number of shells on center one.
void compute_shell(int)
Computes the integrals for basis functions on the given shell.
The base class for all reference counted objects.
Definition: ref.h:194
The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is tr...
Definition: elemop.h:147
Objects of class SCElementOp are used to perform operations on the elements of matrices.
Definition: elemop.h:60
The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block.
Definition: blkiter.h:50
The SCMatrixLTriBlock describes a triangular piece of a matrix.
Definition: block.h:257
The SCMatrixLTriSubBlock describes a triangular subblock of a matrix.
Definition: block.h:292
The SCMatrixRectBlock describes a rectangular piece of a matrix.
Definition: block.h:187
The SCMatrixRectSubBlock describes a rectangular piece of a matrix.
Definition: block.h:223