sc_Int1eCints man page

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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MPQC Version 2.3.1 Fri May 6 2016