MPQC  3.0.0-alpha
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
sc::Int1eV3 Class Reference

Int1eV3 is a class wrapper for the one body part of the C language IntV3 library. More...

#include <chemistry/qc/intv3/int1e.h>

Inheritance diagram for sc::Int1eV3:
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 p_dot_nuclear_p (int ish, int jsh)
 
void overlap (int ish, int jsh)
 
void hcore (int ish, int jsh)
 
void efield (int ish, int jsh, const 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, const 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)
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
int lock_ptr () const
 Lock this object.
 
int unlock_ptr () const
 Unlock this object.
 
void use_locks (bool inVal)
 start and stop using locks on this object
 
refcount_t nreference () const
 Return the reference count.
 
refcount_t reference ()
 Increment the reference count and return the new count.
 
refcount_t dereference ()
 Decrement the reference count and return the new count.
 
int managed () const
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

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_shell_block_p_dot_nuclear_p (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)
 
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 Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCount & operator= (const RefCount &)
 

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.

The documentation for this class was generated from the following file:
Generated at Sun Jan 26 2020 23:24:06 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.