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Man Pages


Manual Reference Pages  -  SC_INT2EV3 (3)

NAME

sc::Int2eV3 - Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.

CONTENTS

Synopsis

SYNOPSIS

#include <int2e.h>

Inherits sc::RefCount.

    Classes

    struct store_list

    Public Types

    enum { STORAGE_CHUNK = 4096 }

    Public Member Functions

    Int2eV3 (Integral *, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2, const Ref< GaussianBasisSet > &bs3, const Ref< GaussianBasisSet > &bs4, int order, size_t storage)    
void init_storage (int size)    
void done_storage ()    
int storage_used ()    
void init_bounds ()    
void init_bounds_1der ()    
void done_bounds ()    
void done_bounds_1der ()    
int redundant ()    
void set_redundant (int i)    
int permute ()    
void set_permute (int i)    
int used_storage () const    
void erep (int &psh1, int &psh2, int &psh3, int &psh4)    
void erep (int *shells, int *sizes)    
void erep_all1der (int &psh1, int &psh2, int &psh3, int &psh4, der_centersv3_t *der_centers)    
void erep_all1der (int *shells, int *sizes, der_centersv3_t *dercenters)    
void erep_2center (int &psh1, int &psh2)    
void erep_2center (int *shells, int *sizes)    
void erep_3center (int &psh1, int &psh2, int &psh3)    
void erep_3center (int *shells, int *sizes)    
int erep_4bound (int s1, int s2, int s3, int s4)    
int erep_4bound_1der (int s1, int s2, int s3, int s4)    
double * buffer ()    
Ref< GaussianBasisSet > basis ()    
Ref< GaussianBasisSet > basis1 ()    
Ref< GaussianBasisSet > basis2 ()    
Ref< GaussianBasisSet > basis3 ()    
Ref< GaussianBasisSet > basis4 ()    
Ref< GaussianBasisSet > cs1 () const    
Ref< GaussianBasisSet > cs2 () const    
Ref< GaussianBasisSet > cs3 () const    
Ref< GaussianBasisSet > cs4 () const    
GaussianBasisSet * pcs1 () const    
GaussianBasisSet * pcs2 () const    
GaussianBasisSet * pcs3 () const    
GaussianBasisSet * pcs4 () const

    Static Public Member Functions

    static double logbound_to_bound (int)    
static int bound_to_logbound (double value)

    Protected Types

    enum { int_bound_min = SCHAR_MIN, int_bound_max = SCHAR_MAX }    
typedef struct store_list store_list_t    
typedef int(BuildIntV3::* intfunc) ()    
typedef signed char int_bound_t

    Protected Member Functions

    void add_store (void *p)    
void free_store ()    
void _free_store (store_list_t *s, int n)    
void build_not_using_gcs (int nc1, int nc2, int nc3, int nc4, int minam1, int minam3, int maxam12, int maxam34, int dam1, int dam2, int dam3, int dam4, int eAB)    
void build_using_gcs (int nc1, int nc2, int nc3, int nc4, int minam1, int minam3, int maxam12, int maxam34, int dam1, int dam2, int dam3, int dam4, int eAB)    
void gen_prim_intermediates (int pr1, int pr2, int pr3, int pr4, int am)    
void gen_prim_intermediates_with_norm (int pr1, int pr2, int pr3, int pr4, int am, double norm)    
void gen_shell_intermediates (int sh1, int sh2, int sh3, int sh4)    
void blockbuildprim (int minam1, int maxam12, int minam3, int maxam34)    
void blockbuildprim_1 (int am12min, int am12max, int am34, int m)    
void blockbuildprim_3 (int am34min, int am34max, int m)    
void int_init_buildgc (int order, int am1, int am2, int am3, int am4, int nc1, int nc2, int nc3, int nc4)    
void int_done_buildgc ()    
void int_buildgcam (int minam1, int minam2, int minam3, int minam4, int maxam1, int maxam2, int maxam3, int maxam4, int dam1, int dam2, int dam3, int dam4, int sh1, int sh2, int sh3, int sh4, int eAB)    
void int_offset_print (std::ostream &, double *buffer, Ref< GaussianBasisSet > c1, int s1, Ref< GaussianBasisSet > c2, int s2, Ref< GaussianBasisSet > c3, int s3, Ref< GaussianBasisSet > c4, int s4)    
void int_offset_print_n (std::ostream &, double *buffer, int n1, int n2, int n3, int n4, int o1, int o2, int o3, int o4, int e12, int e13e24, int e34)    
void int_print (std::ostream &, double *buffer, Ref< GaussianBasisSet > c1, int s1, Ref< GaussianBasisSet > c2, int s2, Ref< GaussianBasisSet > c3, int s3, Ref< GaussianBasisSet > c4, int s4)    
void int_print_n (std::ostream &, double *buffer, int n1, int n2, int n3, int n4, int e12, int e13e24, int e34)    
void int_print_intermediates (std::ostream &)    
void shiftam_12 (double *I0100, double *I1000, double *I0000, int am1, int am2, int am3, int am4)    
void shiftam_12eAB (double *I0100, double *I1000, double *I0000, int am1, int am2, int am3, int am4)    
void shiftam_34 (double *I0001, double *I0010, double *I0000, int am1, int am2, int am3, int am4)    
void int_init_shiftgc (int order, int am1, int am2, int am3, int am4)    
void int_done_shiftgc ()    
double * int_shiftgcam (int gc1, int gc2, int gc3, int gc4, int tam1, int tam2, int tam3, int tam4, int peAB)    
void alloc_inter (int nprim, int nshell)    
void compute_shell_1 (Ref< GaussianBasisSet > cs, int, int)    
void compute_prim_2 (Ref< GaussianBasisSet > cs1, int, int, Ref< GaussianBasisSet > cs2, int, int)    
double * int_initialize_erep (size_t storage, int order, const Ref< GaussianBasisSet > &cs1, const Ref< GaussianBasisSet > &cs2, const Ref< GaussianBasisSet > &cs3, const Ref< GaussianBasisSet > &cs4)    
void int_done_erep ()    
void transform_init ()    
void transform_done ()    
void source_space (int nsource)    
void copy_to_source (double *integrals, int nsource)    
void do_gencon_sparse_transform_2e (Integral *integ, double *integrals, double *target, int index, GaussianShell *sh1, GaussianShell *sh2, GaussianShell *sh3, GaussianShell *sh4)    
void transform_2e_slow (Integral *, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2, GaussianShell *sh3, GaussianShell *sh4)    
void transform_2e (Integral *, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2, GaussianShell *sh3, GaussianShell *sh4)    
void compute_erep (int flags, int *psh1, int *psh2, int *psh3, int *psh4, int dam1, int dam2, int dam3, int dam4)    
void compute_erep_1der (int flags, double *buffer, int *psh1, int *psh2, int *psh3, int *psh4, int dercenter)    
void nonredundant_erep (double *buffer, int e12, int e34, int e13e24, int n1, int n2, int n3, int n4, int *red_off, int *nonred_off)    
void compute_erep_bound1der (int flags, double *buffer, int *psh1, int *psh2, int *psh3, int *psh4)    
void int_erep_bound1der (int flags, int bsh1, int bsh2, int *size)    
void int_init_bounds_nocomp ()    
void int_init_bounds_1der_nocomp ()    
void int_bounds_comp (int s1, int s2)    
void int_bounds_1der_comp (int s1, int s2)    
int int_erep_2bound (int s1, int s2)    
int int_erep_0bound_1der ()    
int int_erep_2bound_1der (int s1, int s2)    
void compute_bounds (int_bound_t *overall, int_bound_t *vec, int flag)    
void compute_bounds_shell (int_bound_t *overall, int_bound_t *vec, int flag, int sh1, int sh2)    
int int_have_stored_integral (int sh1, int sh2, int sh3, int sh4, int p12, int p34, int p13p24)    
void int_store_integral (int sh1, int sh2, int sh3, int sh4, int p12, int p34, int p13p24, int size)    
void int_initialize_offsets2 ()    
void int_done_offsets2 ()    
void make_int_unit_shell ()    
void delete_int_unit_shell ()

    Protected Attributes

    Integral * integral_    
BuildIntV3 build    
Ref< IntegralStorer > storer    
Ref< GaussianBasisSet > bs1_    
Ref< GaussianBasisSet > bs2_    
Ref< GaussianBasisSet > bs3_    
Ref< GaussianBasisSet > bs4_    
Ref< GaussianBasisSet > pbs1_    
Ref< GaussianBasisSet > pbs2_    
Ref< GaussianBasisSet > pbs3_    
Ref< GaussianBasisSet > pbs4_    
Ref< MessageGrp > grp_    
int bs1_shell_offset_    
int bs2_shell_offset_    
int bs3_shell_offset_    
int bs4_shell_offset_    
int bs1_func_offset_    
int bs2_func_offset_    
int bs3_func_offset_    
int bs4_func_offset_    
int bs1_prim_offset_    
int bs2_prim_offset_    
int bs3_prim_offset_    
int bs4_prim_offset_    
int n_store_last    
store_list_t * store    
intfunc build_routine [4][4][4][4][2]    
int osh1    
int osh2    
int osh3    
int osh4    
int opr1    
int opr2    
int opr3    
int opr4    
int saved_am12    
int saved_am34    
int saved_ncon    
IntV3Arrayint3 contract_length    
int g1    
int g2    
int g3    
int g4    
double AmB [3]    
double CmD [3]    
int eAB    
double * buf34    
double * buf12    
double * bufshared    
int redundant_    
int permute_    
Ref< FJT > fjt_    
int * int_shell_to_prim    
IntV3Arraydouble2 int_shell_r    
IntV3Arraydouble2 int_prim_zeta    
IntV3Arraydouble2 int_prim_k    
IntV3Arraydouble2 int_prim_oo2zeta    
IntV3Arraydouble3 int_prim_p    
double * int_buffer    
double * int_derint_buffer    
Ref< GaussianBasisSet > int_cs1    
Ref< GaussianBasisSet > int_cs2    
Ref< GaussianBasisSet > int_cs3    
Ref< GaussianBasisSet > int_cs4    
GaussianShell * int_shell1    
GaussianShell * int_shell2    
GaussianShell * int_shell3    
GaussianShell * int_shell4    
IntV3Arraydoublep2 **** e0f0_con_ints_array    
int int_expweight1    
int int_expweight2    
int int_expweight3    
int int_expweight4    
int int_unit2    
int int_unit4    
GaussianShell * int_unit_shell    
int int_integral_storage    
int int_store1    
int int_store2    
int int_derivative_bounds    
double * source    
double * target    
double * scratch    
int nsourcemax    
int_bound_t int_Q    
int_bound_t int_R    
int_bound_t * int_Qvec    
int_bound_t * int_Rvec    
int used_storage_    
int used_storage_build_    
int used_storage_shift_

Detailed Description

Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.

It is used by TwoBodyIntV3 and TwoBodyDerivIntV3 to implement IntegralV3.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::INT2EV3 (3) Sun Apr 3 2016

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