sc_Int1eCints - Man Page

Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.


#include <int1e.h>

Inherits sc::RefCount.

Public Member Functions

Int1eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order, bool need_overlap, bool need_coulomb, int ntypes)
void set_multipole_origin (const Ref< DipoleData > &)
void set_EdotV_origin (const Ref< EfieldDotVectorData > &)
void set_Q_origin (const Ref< PointChargeData > &)
Ref< DipoleData > multipole_origin ()
Ref< EfieldDotVectorData > EdotV_origin ()
Ref< PointChargeData > Q_origin ()
double * buffer ()
Ref< GaussianBasisSet > basis ()
Ref< GaussianBasisSet > basis1 ()
Ref< GaussianBasisSet > basis2 ()
void kinetic (int ish, int jsh)
void nuclear (int ish, int jsh)
void overlap (int ish, int jsh)
void hcore (int ish, int jsh)
void edipole (int ish, int jsh)
void equadrupole (int ish, int jsh)

Public Member Functions inherited from sc::RefCount
int lock_ptr () const
Lock this object.
int unlock_ptr () const
Unlock this object.
void use_locks (bool inVal)
start and stop using locks on this object
refcount_t nreference () const
Return the reference count.
refcount_t reference ()
Increment the reference count and return the new count.
refcount_t dereference ()
Decrement the reference count and return the new count.
int managed () const
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Protected Member Functions

void AI_OSrecurs_ (double ***AI0, double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang)
void OI_OSrecurs_ (double **OIX, double **OIY, double **OIZ, double PA[3], double PB[3], double gamma, int lmaxi, int lmaxj)
void compute_doublet_info_ (int, int)
void zero_buffers_ ()
void transform_contrquartets_ (double *, double *)
void sort_contrdoublets_to_shelldoublet_ (double *, double *)
void zero_buffers_vec_ (const int)
void transform_contrquartets_vec_ (const int, double *, double *)
void sort_contrdoublets_to_shelldoublet_vec_ (const int, double *, double *)
void overlap_full_general_ ()
void overlap_sameam_general_ ()
void kinetic_full_general_ ()
void kinetic_sameam_general_ ()
void nuclear_full_general_ ()
void nuclear_sameam_general_ ()
void hcore_full_general_ ()
void hcore_sameam_general_ ()
void edipole_full_general_ ()
void equadrupole_full_general_ ()
double ** init_block_ (int, int)
void free_block_ (double **)
double *** init_box_ (int, int, int)
void free_box_ (double ***)

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

Protected Attributes

Integral * integral_
Ref< GaussianBasisSet > bs1_
Ref< GaussianBasisSet > bs2_
Ref< DipoleData > multipole_origin_
Ref< EfieldDotVectorData > EdotV_origin_
Ref< PointChargeData > Q_origin_
bool need_overlap_
bool need_coulomb_
int ntypes_
double * target_ints_buffer_
int max_doublet_size_
double * cart_ints_
double * sphharm_ints_
double * tformbuf_
int max_cart_doublet_size_
double * prim_ints_
double * contr_doublets_
double * shell_doublet_
GaussianShell * int_shell1_
GaussianShell * int_shell2_
struct {
  double A [3]
  double B [3]
  double AB2
  int gc1
  int gc2
  int p1
  int p2
  int am
} doublet_info_
double ** OIX_
double ** OIY_
double ** OIZ_
double *** AI0_
int indmax_
Ref< FJT > Fm_Eval_

Detailed Description

Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.


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Version 2.3.1 MPQC