#include <int1e.h>
Inheritance diagram for Int1eV3
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 im, int jm, int km, 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 |
| 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 |
It is used by OneBodyIntV3 and OneBodyDerivIntV3 to implement IntegralV3.