NAME
sc::Int1eV3 -
Int1eV3 is a class wrapper for the one body part of the C language
IntV3 library.
SYNOPSIS
#include <int1e.h>
Inherits sc::RefCount.
Public Member Functions
Int1eV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref<
GaussianBasisSet > &, int order)
double * buffer ()
Ref< GaussianBasisSet > basis ()
Ref< GaussianBasisSet > basis1 ()
Ref< GaussianBasisSet > basis2 ()
void kinetic (int ish, int jsh)
void nuclear_slow (int ish, int jsh)
void nuclear (int ish, int jsh)
void overlap (int ish, int jsh)
void hcore (int ish, int jsh)
void efield (int ish, int jsh, double position[3])
void point_charge (int ish, int jsh, int ncharge, const double *charge,
const double *const *position)
void dipole (int ish, int jsh, double *com)
void hcore_1der (int ish, int jsh, int dercs, int centernum)
void kinetic_1der (int ish, int jsh, int dercs, int centernum)
void nuclear_1der (int ish, int jsh, int dercs, int centernum)
void overlap_1der (int ish, int jsh, int dercs, int centernum)
Protected Member Functions
void accum_shell_1der (double *buff, int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum, double(Int1eV3::*)(int,
int, int, int, int, int, int, int))
void accum_shell_block_1der (double *buff, int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum,
void(Int1eV3::*shell_block_function)(int gc1, int a, int gc2, int
b, int gcsize2, int gcoff1, int gcoff2, double coef, double
*buffer))
double comp_shell_overlap (int gc1, int i1, int j1, int k1, int gc2,
int i2, int j2, int k2)
double comp_prim_overlap (int i1, int j1, int k1, int i2, int j2, int
k2)
double comp_shell_kinetic (int gc1, int i1, int j1, int k1, int gc2,
int i2, int j2, int k2)
double comp_prim_kinetic (int i1, int j1, int k1, int i2, int j2, int
k2)
double comp_shell_nuclear (int gc1, int i1, int j1, int k1, int gc2,
int i2, int j2, int k2)
void accum_shell_efield (double *buff, int ish, int jsh)
void accum_shell_block_efield (double *buff, int ish, int jsh)
double comp_prim_nuclear (int i1, int j1, int k1, int i2, int j2, int
k2, int m)
void comp_shell_efield (double *efield, int gc1, int i1, int j1, int
k1, int gc2, int i2, int j2, int k2)
void comp_shell_block_efield (int gc1, int a, int gc2, int b, int
gcsize2, int gcoff1, int gcoff2, double coef, double *buffer)
double comp_prim_efield (int xyz, int i1, int j1, int k1, int i2, int
j2, int k2, int m)
void comp_shell_dipole (double *dipole, int gc1, int i1, int j1, int
k1, int gc2, int i2, int j2, int k2)
double comp_prim_dipole (int axis, int i1, int j1, int k1, int i2, int
j2, int k2)
void comp_shell_block_nuclear (int gc1, int a, int gc2, int b, int
gcsize2, int gcoff1, int gcoff2, double coef, double *buffer)
void comp_prim_block_nuclear (int a, int b)
void comp_prim_block_nuclear_build_a (int a, int b, int m)
void comp_prim_block_nuclear_build_b (int b, int m)
void comp_prim_block_efield (int a, int b)
void comp_prim_block_efield_build_a (int a, int b, int m)
void comp_prim_block_efield_build_b (int b, int m)
void int_accum_shell_overlap_1der (int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum)
void int_done_1e ()
void int_initialize_1e (int flags, int order)
double int_prim_overlap (shell_t *pshell1, shell_t *pshell2, double
*pA, double *pB, int prim1, int prim2, int i1, int j1, int k1, int
i2, int j2, int k2)
void int_accum_shell_kinetic (int ish, int jsh)
void int_accum_shell_kinetic_1der (int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum)
void int_accum_shell_nuclear_1der (int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum)
void int_accum_shell_nuclear_hfc_1der (int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum)
void int_accum_shell_nuclear_hf_1der (int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum)
void int_accum_shell_nuclear_nonhf_1der (int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum)
void int_accum_shell_efield (int ish, int jsh, double *position)
void int_accum_shell_point_charge (int ish, int jsh, int ncharge, const
double *charge, const double *const *position)
void int_shell_nuclear_hf_1der (int ish, int jsh, Ref< GaussianBasisSet
> dercs, int centernum)
void int_shell_nuclear_nonhf_1der (int ish, int jsh, Ref<
GaussianBasisSet > dercs, int centernum)
void int_accum_shell_dipole (int ish, int jsh, double *com)
void int_initialize_offsets1 ()
void int_done_offsets1 ()
void transform_init ()
void transform_done ()
void source_space (int nsource)
void copy_to_source (double *integrals, int nsource)
void do_transform_1e (Integral *integ, double *integrals, GaussianShell
*sh1, GaussianShell *sh2, int chunk)
void transform_1e (Integral *integ, double *integrals, double *target,
GaussianShell *sh1, GaussianShell *sh2, int chunk)
void accum_transform_1e (Integral *integ, double *integrals, double
*target, GaussianShell *sh1, GaussianShell *sh2, int chunk)
void transform_1e (Integral *integ, double *integrals, double *target,
GaussianShell *sh1, GaussianShell *sh2)
void accum_transform_1e (Integral *integ, double *integrals, double
*target, GaussianShell *sh1, GaussianShell *sh2)
void transform_1e_xyz (Integral *integ, double *integrals, double
*target, GaussianShell *sh1, GaussianShell *sh2)
void accum_transform_1e_xyz (Integral *integ, double *integrals, double
*target, GaussianShell *sh1, GaussianShell *sh2)
Protected Attributes
Integral * integral_
Ref< GaussianBasisSet > bs1_
Ref< GaussianBasisSet > bs2_
double * fjttable_
Ref< FJT > fjt_
int bs1_shell_offset_
int bs2_shell_offset_
int bs1_func_offset_
int bs2_func_offset_
int bs1_prim_offset_
int bs2_prim_offset_
double oo2zeta_a
double oo2zeta_b
double sMus [3]
double sTs
double xi
double A [3]
double B [3]
double C [3]
double ss
double PmA [3]
double PmB [3]
double PmC [3]
double zeta
double oo2zeta
GaussianShell * gshell1
GaussianShell * gshell2
int exponent_weighted
int scale_shell_result
double result_scale_factor
int three_center
Ref< GaussianBasisSet > third_centers
int third_centernum
int init_order
double * buff
double * cartesianbuffer
double * cartesianbuffer_scratch
int mu
IntV3Arraydoublep3 inter
IntV3Arraydoublep3 efield_inter
double * source
int nsourcemax
Detailed Description
Int1eV3 is a class wrapper for the one body part of the C language
IntV3 library.
It is used by OneBodyIntV3 and OneBodyDerivIntV3 to implement
IntegralV3.
Author
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