sc::Int1eV3(3) 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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