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sc::Int1eV3 Class Reference Int2eV3 is a class wrapper for the one body part of the C language IntV3 library. More... #include <int1e.h> Inheritance diagram for sc::Int1eV3: [legend]Collaboration diagram for sc::Int1eV3: [legend]List of all members. Public Methods   Int1eV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order)   ~Int1eV3 () 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 Methods 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 Int2eV3 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. The documentation for this class was generated from the following file: int1e.h