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Manual Reference Pages  -  SC_INT1ECINTS (3)


sc::Int1eCints - 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)

    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 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 SC::INT1ECINTS (3) Sun Apr 3 2016

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