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

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