Provided by: libsc-doc_2.3.1-22_all bug

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.

   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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