man sc_Int2eV3 (Fonctions bibliothèques) - Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.
NAME
sc::Int2eV3 - Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.
SYNOPSIS
#include <int2e.h>
Inherits sc::RefCount.
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
typedef store_list store_list_t
typedef int n_store_last
typedef store_list_t * store
typedef int(BuildIntV3::* intfunc )()
typedef intfunc build_routine [4][4][4][4][2]
typedef int osh1
typedef int osh2
typedef int osh3
typedef int osh4
typedef int opr1
typedef int opr2
typedef int opr3
typedef int opr4
typedef int saved_am12
typedef int saved_am34
typedef int saved_ncon
typedef IntV3Arrayint3 contract_length
typedef int g1
typedef int g2
typedef int g3
typedef int g4
typedef double AmB [3]
typedef double CmD [3]
typedef int eAB
typedef double * buf34
typedef double * buf12
typedef double * bufshared
typedef int redundant_
typedef int permute_
typedef Ref< FJT > fjt_
typedef int * int_shell_to_prim
typedef IntV3Arraydouble2 int_shell_r
typedef IntV3Arraydouble2 int_prim_zeta
typedef IntV3Arraydouble2 int_prim_k
typedef IntV3Arraydouble2 int_prim_oo2zeta
typedef IntV3Arraydouble3 int_prim_p
typedef double * int_buffer
typedef double * int_derint_buffer
typedef Ref< GaussianBasisSet > int_cs1
typedef Ref< GaussianBasisSet > int_cs2
typedef Ref< GaussianBasisSet > int_cs3
typedef Ref< GaussianBasisSet > int_cs4
typedef GaussianShell * int_shell1
typedef GaussianShell * int_shell2
typedef GaussianShell * int_shell3
typedef GaussianShell * int_shell4
typedef IntV3Arraydoublep2 **** e0f0_con_ints_array
typedef int int_expweight1
typedef int int_expweight2
typedef int int_expweight3
typedef int int_expweight4
typedef int int_unit2
typedef int int_unit4
typedef GaussianShell * int_unit_shell
typedef int int_integral_storage
typedef int int_store1
typedef int int_store2
typedef int int_derivative_bounds
typedef double * source
typedef double * target
typedef double * scratch
typedef int nsourcemax
typedef signed char int_bound_t
enum { int_bound_min = SCHAR_MIN, int_bound_max = SCHAR_MAX }
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_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_
Classes
struct store_list
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.