Psi4
|
#include <onebody.h>
Public Member Functions | |
virtual | ~OneBodyAOInt () |
std::shared_ptr< BasisSet > | basis () |
Basis set on center one. More... | |
std::shared_ptr< BasisSet > | basis1 () |
Basis set on center one. More... | |
std::shared_ptr< BasisSet > | basis2 () |
Basis set on center two. More... | |
int | nchunk () const |
Number of chunks. Normally 1, but dipoles (3) quadrupoles (6). More... | |
void | set_force_cartesian (bool t_f) |
Sets whether we're forcing this object to always generate Cartesian integrals. More... | |
const double * | buffer () const |
Buffer where the integrals are placed. More... | |
void | compute_shell (int, int) |
Compute the integrals between basis function in the given shell pair. More... | |
virtual void | compute (std::vector< SharedMatrix > &result) |
Computes all integrals and stores them in result by default this method throws. More... | |
virtual bool | has_deriv1 () |
Does the method provide first derivatives? More... | |
virtual bool | has_deriv2 () |
Does the method provide second derivatives? More... | |
int | deriv () const |
What order of derivative was requested? More... | |
virtual void | compute_deriv1 (std::vector< SharedMatrix > &result) |
Computes the first derivatives and stores them in result. More... | |
virtual void | compute_deriv2 (std::vector< SharedMatrix > &result) |
Computes the second derivatives and stores them in result. More... | |
virtual void | compute_shell_deriv1 (int, int) |
Computes the integrals between basis function in the given shell pair. More... | |
virtual void | compute_shell_deriv2 (int, int) |
Computes the integrals between basis function in the given shell pair. More... | |
virtual bool | cloneable () const |
Return true if the clone member can be called. By default returns false. More... | |
virtual OneBodyAOInt * | clone () const |
Returns a clone of this object. By default throws an exception. More... | |
Vector3 | origin () const |
Returns the origin (useful for properties) More... | |
void | set_origin (const Vector3 &_origin) |
Set the origin (useful for properties) More... | |
void | compute (SharedMatrix &result) |
Protected Member Functions | |
OneBodyAOInt (std::vector< SphericalTransform > &, std::shared_ptr< BasisSet > bs1, std::shared_ptr< BasisSet > bs2, int deriv=0) | |
virtual void | compute_pair (const GaussianShell &s1, const GaussianShell &s2)=0 |
virtual void | compute_pair_deriv1 (const GaussianShell &s1, const GaussianShell &s2) |
virtual void | compute_pair_deriv2 (const GaussianShell &s1, const GaussianShell &s2) |
void | set_chunks (int nchunk) |
void | pure_transform (const GaussianShell &, const GaussianShell &, int=1) |
void | normalize_am (const GaussianShell &, const GaussianShell &, int nchunk=1) |
Normalize Cartesian functions based on angular momentum. More... | |
Protected Attributes | |
std::shared_ptr< BasisSet > | bs1_ |
std::shared_ptr< BasisSet > | bs2_ |
std::vector< SphericalTransform > & | spherical_transforms_ |
Vector3 | origin_ |
double * | buffer_ |
double * | target_ |
double * | tformbuf_ |
bool | force_cartesian_ |
Whether we want to always generate Cartesian integrals;. More... | |
size_t | count_ |
int | deriv_ |
int | natom_ |
int | nchunk_ |
int | buffer_size_ |
|
protected |
|
virtual |
std::shared_ptr< BasisSet > psi::OneBodyAOInt::basis | ( | ) |
Basis set on center one.
std::shared_ptr< BasisSet > psi::OneBodyAOInt::basis1 | ( | ) |
Basis set on center one.
std::shared_ptr< BasisSet > psi::OneBodyAOInt::basis2 | ( | ) |
Basis set on center two.
const double * psi::OneBodyAOInt::buffer | ( | ) | const |
Buffer where the integrals are placed.
|
virtual |
Returns a clone of this object. By default throws an exception.
|
virtual |
Return true if the clone member can be called. By default returns false.
void psi::OneBodyAOInt::compute | ( | SharedMatrix & | result | ) |
Computes all integrals and stores them in result
result | Shared matrix object that will hold the results. |
|
virtual |
Computes all integrals and stores them in result by default this method throws.
|
virtual |
Computes the first derivatives and stores them in result.
Reimplemented in psi::RelPotentialInt, and psi::PotentialInt.
|
virtual |
Computes the second derivatives and stores them in result.
Reimplemented in psi::PotentialInt, and psi::RelPotentialInt.
|
protectedpure virtual |
Implemented in psi::ECPInt, psi::EFPMultipolePotentialInt, psi::KineticInt, psi::AngularMomentumInt, psi::NablaInt, psi::TracelessQuadrupoleInt, psi::RelPotentialInt, psi::ElectricFieldInt, psi::PseudospectralInt, psi::DipoleInt, psi::OverlapInt, psi::PotentialInt, psi::MultipoleInt, psi::QuadrupoleInt, and psi::ElectrostaticInt.
|
protectedvirtual |
Reimplemented in psi::KineticInt, psi::ElectricFieldInt, psi::RelPotentialInt, psi::PseudospectralInt, psi::PotentialInt, psi::DipoleInt, psi::MultipoleInt, and psi::OverlapInt.
|
protectedvirtual |
Reimplemented in psi::KineticInt, psi::RelPotentialInt, psi::PotentialInt, and psi::OverlapInt.
void psi::OneBodyAOInt::compute_shell | ( | int | sh1, |
int | sh2 | ||
) |
Compute the integrals between basis function in the given shell pair.
|
virtual |
Computes the integrals between basis function in the given shell pair.
Reimplemented in psi::PseudospectralInt.
|
virtual |
Computes the integrals between basis function in the given shell pair.
|
inline |
What order of derivative was requested?
|
inlinevirtual |
Does the method provide first derivatives?
Reimplemented in psi::PseudospectralInt, psi::PotentialInt, psi::RelPotentialInt, psi::ElectrostaticInt, psi::KineticInt, psi::AngularMomentumInt, psi::NablaInt, psi::ElectricFieldInt, psi::MultipoleInt, psi::DipoleInt, and psi::OverlapInt.
|
inlinevirtual |
Does the method provide second derivatives?
Reimplemented in psi::KineticInt, and psi::OverlapInt.
|
inline |
Number of chunks. Normally 1, but dipoles (3) quadrupoles (6).
|
protected |
Normalize Cartesian functions based on angular momentum.
|
inline |
Returns the origin (useful for properties)
|
protected |
|
inlineprotected |
|
inline |
Sets whether we're forcing this object to always generate Cartesian integrals.
|
inline |
Set the origin (useful for properties)
|
protected |
|
protected |
|
protected |
|
protected |
|
protected |
|
protected |
|
protected |
Whether we want to always generate Cartesian integrals;.
|
protected |
|
protected |
|
protected |
|
protected |
|
protected |
|
protected |