.TH "sc::Int1eV3" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*- .ad l .nh .SH NAME sc::Int1eV3 \- \fBInt1eV3\fP is a class wrapper for the one body part of the C language IntV3 library\&. .SH SYNOPSIS .br .PP .PP \fC#include \fP .PP Inherits \fBsc::RefCount\fP\&. .SS "Public Member Functions" .in +1c .ti -1c .RI "\fBInt1eV3\fP (\fBIntegral\fP *, const \fBRef\fP< \fBGaussianBasisSet\fP > &, const \fBRef\fP< \fBGaussianBasisSet\fP > &, int order)" .br .ti -1c .RI "double * \fBbuffer\fP ()" .br .ti -1c .RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbasis\fP ()" .br .ti -1c .RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbasis1\fP ()" .br .ti -1c .RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbasis2\fP ()" .br .ti -1c .RI "void \fBkinetic\fP (int ish, int jsh)" .br .ti -1c .RI "void \fBnuclear_slow\fP (int ish, int jsh)" .br .ti -1c .RI "void \fBnuclear\fP (int ish, int jsh)" .br .ti -1c .RI "void \fBoverlap\fP (int ish, int jsh)" .br .ti -1c .RI "void \fBhcore\fP (int ish, int jsh)" .br .ti -1c .RI "void \fBefield\fP (int ish, int jsh, double position[3])" .br .ti -1c .RI "void \fBpoint_charge\fP (int ish, int jsh, int ncharge, const double *charge, const double *const *position)" .br .ti -1c .RI "void \fBdipole\fP (int ish, int jsh, double *com)" .br .ti -1c .RI "void \fBhcore_1der\fP (int ish, int jsh, int dercs, int centernum)" .br .ti -1c .RI "void \fBkinetic_1der\fP (int ish, int jsh, int dercs, int centernum)" .br .ti -1c .RI "void \fBnuclear_1der\fP (int ish, int jsh, int dercs, int centernum)" .br .ti -1c .RI "void \fBoverlap_1der\fP (int ish, int jsh, int dercs, int centernum)" .br .in -1c .SS "Protected Member Functions" .in +1c .ti -1c .RI "void \fBaccum_shell_1der\fP (double *buff, int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum, double(Int1eV3::*)(int, int, int, int, int, int, int, int))" .br .ti -1c .RI "void \fBaccum_shell_block_1der\fP (double *buff, int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > 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))" .br .ti -1c .RI "double \fBcomp_shell_overlap\fP (int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)" .br .ti -1c .RI "double \fBcomp_prim_overlap\fP (int i1, int j1, int k1, int i2, int j2, int k2)" .br .ti -1c .RI "double \fBcomp_shell_kinetic\fP (int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)" .br .ti -1c .RI "double \fBcomp_prim_kinetic\fP (int i1, int j1, int k1, int i2, int j2, int k2)" .br .ti -1c .RI "double \fBcomp_shell_nuclear\fP (int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)" .br .ti -1c .RI "void \fBaccum_shell_efield\fP (double *buff, int ish, int jsh)" .br .ti -1c .RI "void \fBaccum_shell_block_efield\fP (double *buff, int ish, int jsh)" .br .ti -1c .RI "double \fBcomp_prim_nuclear\fP (int i1, int j1, int k1, int i2, int j2, int k2, int m)" .br .ti -1c .RI "void \fBcomp_shell_efield\fP (double *efield, int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)" .br .ti -1c .RI "void \fBcomp_shell_block_efield\fP (int gc1, int a, int gc2, int b, int gcsize2, int gcoff1, int gcoff2, double coef, double *buffer)" .br .ti -1c .RI "double \fBcomp_prim_efield\fP (int xyz, int i1, int j1, int k1, int i2, int j2, int k2, int m)" .br .ti -1c .RI "void \fBcomp_shell_dipole\fP (double *dipole, int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)" .br .ti -1c .RI "double \fBcomp_prim_dipole\fP (int axis, int i1, int j1, int k1, int i2, int j2, int k2)" .br .ti -1c .RI "void \fBcomp_shell_block_nuclear\fP (int gc1, int a, int gc2, int b, int gcsize2, int gcoff1, int gcoff2, double coef, double *buffer)" .br .ti -1c .RI "void \fBcomp_prim_block_nuclear\fP (int a, int b)" .br .ti -1c .RI "void \fBcomp_prim_block_nuclear_build_a\fP (int a, int b, int m)" .br .ti -1c .RI "void \fBcomp_prim_block_nuclear_build_b\fP (int b, int m)" .br .ti -1c .RI "void \fBcomp_prim_block_efield\fP (int a, int b)" .br .ti -1c .RI "void \fBcomp_prim_block_efield_build_a\fP (int a, int b, int m)" .br .ti -1c .RI "void \fBcomp_prim_block_efield_build_b\fP (int b, int m)" .br .ti -1c .RI "void \fBint_accum_shell_overlap_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_done_1e\fP ()" .br .ti -1c .RI "void \fBint_initialize_1e\fP (int flags, int order)" .br .ti -1c .RI "double \fBint_prim_overlap\fP (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)" .br .ti -1c .RI "void \fBint_accum_shell_kinetic\fP (int ish, int jsh)" .br .ti -1c .RI "void \fBint_accum_shell_kinetic_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_accum_shell_nuclear_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_accum_shell_nuclear_hfc_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_accum_shell_nuclear_hf_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_accum_shell_nuclear_nonhf_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_accum_shell_efield\fP (int ish, int jsh, double *position)" .br .ti -1c .RI "void \fBint_accum_shell_point_charge\fP (int ish, int jsh, int ncharge, const double *charge, const double *const *position)" .br .ti -1c .RI "void \fBint_shell_nuclear_hf_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_shell_nuclear_nonhf_1der\fP (int ish, int jsh, \fBRef\fP< \fBGaussianBasisSet\fP > dercs, int centernum)" .br .ti -1c .RI "void \fBint_accum_shell_dipole\fP (int ish, int jsh, double *com)" .br .ti -1c .RI "void \fBint_initialize_offsets1\fP ()" .br .ti -1c .RI "void \fBint_done_offsets1\fP ()" .br .ti -1c .RI "void \fBtransform_init\fP ()" .br .ti -1c .RI "void \fBtransform_done\fP ()" .br .ti -1c .RI "void \fBsource_space\fP (int nsource)" .br .ti -1c .RI "void \fBcopy_to_source\fP (double *integrals, int nsource)" .br .ti -1c .RI "void \fBdo_transform_1e\fP (\fBIntegral\fP *integ, double *integrals, \fBGaussianShell\fP *sh1, \fBGaussianShell\fP *sh2, int chunk)" .br .ti -1c .RI "void \fBtransform_1e\fP (\fBIntegral\fP *integ, double *integrals, double *target, \fBGaussianShell\fP *sh1, \fBGaussianShell\fP *sh2, int chunk)" .br .ti -1c .RI "void \fBaccum_transform_1e\fP (\fBIntegral\fP *integ, double *integrals, double *target, \fBGaussianShell\fP *sh1, \fBGaussianShell\fP *sh2, int chunk)" .br .ti -1c .RI "void \fBtransform_1e\fP (\fBIntegral\fP *integ, double *integrals, double *target, \fBGaussianShell\fP *sh1, \fBGaussianShell\fP *sh2)" .br .ti -1c .RI "void \fBaccum_transform_1e\fP (\fBIntegral\fP *integ, double *integrals, double *target, \fBGaussianShell\fP *sh1, \fBGaussianShell\fP *sh2)" .br .ti -1c .RI "void \fBtransform_1e_xyz\fP (\fBIntegral\fP *integ, double *integrals, double *target, \fBGaussianShell\fP *sh1, \fBGaussianShell\fP *sh2)" .br .ti -1c .RI "void \fBaccum_transform_1e_xyz\fP (\fBIntegral\fP *integ, double *integrals, double *target, \fBGaussianShell\fP *sh1, \fBGaussianShell\fP *sh2)" .br .in -1c .SS "Protected Attributes" .in +1c .ti -1c .RI "\fBIntegral\fP * \fBintegral_\fP" .br .ti -1c .RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbs1_\fP" .br .ti -1c .RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBbs2_\fP" .br .ti -1c .RI "double * \fBfjttable_\fP" .br .ti -1c .RI "\fBRef\fP< \fBFJT\fP > \fBfjt_\fP" .br .ti -1c .RI "int \fBbs1_shell_offset_\fP" .br .ti -1c .RI "int \fBbs2_shell_offset_\fP" .br .ti -1c .RI "int \fBbs1_func_offset_\fP" .br .ti -1c .RI "int \fBbs2_func_offset_\fP" .br .ti -1c .RI "int \fBbs1_prim_offset_\fP" .br .ti -1c .RI "int \fBbs2_prim_offset_\fP" .br .ti -1c .RI "double \fBoo2zeta_a\fP" .br .ti -1c .RI "double \fBoo2zeta_b\fP" .br .ti -1c .RI "double \fBsMus\fP [3]" .br .ti -1c .RI "double \fBsTs\fP" .br .ti -1c .RI "double \fBxi\fP" .br .ti -1c .RI "double \fBA\fP [3]" .br .ti -1c .RI "double \fBB\fP [3]" .br .ti -1c .RI "double \fBC\fP [3]" .br .ti -1c .RI "double \fBss\fP" .br .ti -1c .RI "double \fBPmA\fP [3]" .br .ti -1c .RI "double \fBPmB\fP [3]" .br .ti -1c .RI "double \fBPmC\fP [3]" .br .ti -1c .RI "double \fBzeta\fP" .br .ti -1c .RI "double \fBoo2zeta\fP" .br .ti -1c .RI "\fBGaussianShell\fP * \fBgshell1\fP" .br .ti -1c .RI "\fBGaussianShell\fP * \fBgshell2\fP" .br .ti -1c .RI "int \fBexponent_weighted\fP" .br .ti -1c .RI "int \fBscale_shell_result\fP" .br .ti -1c .RI "double \fBresult_scale_factor\fP" .br .ti -1c .RI "int \fBthree_center\fP" .br .ti -1c .RI "\fBRef\fP< \fBGaussianBasisSet\fP > \fBthird_centers\fP" .br .ti -1c .RI "int \fBthird_centernum\fP" .br .ti -1c .RI "int \fBinit_order\fP" .br .ti -1c .RI "double * \fBbuff\fP" .br .ti -1c .RI "double * \fBcartesianbuffer\fP" .br .ti -1c .RI "double * \fBcartesianbuffer_scratch\fP" .br .ti -1c .RI "int \fBmu\fP" .br .ti -1c .RI "\fBIntV3Arraydoublep3\fP \fBinter\fP" .br .ti -1c .RI "\fBIntV3Arraydoublep3\fP \fBefield_inter\fP" .br .ti -1c .RI "double * \fBsource\fP" .br .ti -1c .RI "int \fBnsourcemax\fP" .br .in -1c .SH "Detailed Description" .PP \fBInt1eV3\fP is a class wrapper for the one body part of the C language IntV3 library\&. It is used by \fBOneBodyIntV3\fP and \fBOneBodyDerivIntV3\fP to implement \fBIntegralV3\fP\&. .SH "Author" .PP Generated automatically by Doxygen for MPQC from the source code\&.