MPQC  3.0.0-alpha
sc::Int1eLibint2 Class Reference

Int1eLibint2 is used by OneBodyIntLibint2 and OneBodyDerivIntLibint2 to implement IntegralLibint2. More...

#include <chemistry/qc/libint2/int1e.h>

Inheritance diagram for sc::Int1eLibint2:
sc::RefCount

Public Member Functions

 Int1eLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order, bool need_overlap, bool need_coulomb, int ntypes)
 
void set_params (const Ref< IntParams > &p)
 
void set_EdotV_origin (const Ref< EfieldDotVectorData > &)
 
void set_Q_origin (const Ref< PointChargeData > &)
 
Ref< IntParamsparams ()
 
Ref< IntParamsOriginorigin ()
 
Ref< EfieldDotVectorDataEdotV_origin ()
 
Ref< PointChargeDataQ_origin ()
 
double * buffer ()
 
Ref< GaussianBasisSetbasis ()
 
Ref< GaussianBasisSetbasis1 ()
 
Ref< GaussianBasisSetbasis2 ()
 
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)
 
void efield (int ish, int jsh)
 
void efield_grad (int ish, int jsh)
 
void p4 (int ish, int jsh)
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
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. More...
 

Protected Types

typedef ::libint2::FmEval_Taylor< double, 7 > _FmEvalType
 
typedef CoreIntsEngine< _FmEvalType >::Engine FmEvalType
 

Protected Member Functions

template<int Order>
void AI_OSrecurs_ (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 norm_contrcart1_ (double *data)
 
template<unsigned int ntypes>
void norm_contrcart_ (double *data)
 
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_ ()
 
void efield_full_general_ ()
 
void efield_grad_full_general_ ()
 
void p4_full_general_ ()
 
double ** init_block_ (int, int)
 
void free_block_ (double **)
 
double *** init_box_ (int, int, int)
 
void free_box_ (double ***)
 
template<int Order>
void AI_OSrecurs_ (double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang)
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Protected Attributes

Integralintegral_
 
Ref< GaussianBasisSetbs1_
 
Ref< GaussianBasisSetbs2_
 
Ref< IntParamsoperset_params_
 
Ref< EfieldDotVectorDataEdotV_origin_
 
Ref< PointChargeDataQ_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_
 
GaussianShellint_shell1_
 
GaussianShellint_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_
 
double *** AIX_
 
double *** AIY_
 
double *** AIZ_
 
double *** AIXX_
 
double *** AIXY_
 
double *** AIXZ_
 
double *** AIYY_
 
double *** AIYZ_
 
double *** AIZZ_
 
int indmax_
 
Ref< FmEvalTypeFm_Eval_
 
double * Fm_table_
 

Detailed Description

Int1eLibint2 is used by OneBodyIntLibint2 and OneBodyDerivIntLibint2 to implement IntegralLibint2.


The documentation for this class was generated from the following files:

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