table of contents
| sc::Int1eCints(3) | MPQC | sc::Int1eCints(3) |
NAME¶
sc::Int1eCints - Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
SYNOPSIS¶
#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.
Author¶
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| Sun Oct 4 2020 | Version 2.3.1 |