MPQC 3.0.0-alpha
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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.
 
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
 Return 1 if the object is managed. Otherwise return 0.
 

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 Wed Sep 25 2024 02:45:33 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.12.0.