sc::Int2eV3(3) MPQC sc::Int2eV3(3) 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< Gaus- sianBasisSet > &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_cen- tersv3_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 Public Member Functions inherited from sc::RefCount 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 void unmanage () Turn off the reference counting mechanism for this object. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. 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< GaussianBasis- Set > c1, int s1, Ref< GaussianBasisSet > c2, int s2, Ref< GaussianBa- sisSet > 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< Gaussian- BasisSet > cs2, int, int) double * int_initialize_erep (size_t storage, int order, const Ref< Gaus- sianBasisSet > &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, Gaussian- Shell *sh4) void transform_2e (Integral *, double *integrals, double *target, Gaussian- Shell *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 Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) 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. Version 2.3.1 Thu Sep 3 2026 sc::Int2eV3(3)
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