sc_Int1eV33

Inherits sc::RefCount.

Public Member Functions

Int1eV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order)

double * buffer ()

Protected Member Functions

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)

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_dipole (double *dipole, int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)

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_done_1e ()

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_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_

double * fjttable_

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

int third_centernum

int init_order

double * buff

double * cartesianbuffer

double * cartesianbuffer_scratch

int mu

IntV3Arraydoublep3 inter

IntV3Arraydoublep3 efield_inter

double * source

int nsourcemax