Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints. More...
#include <int1e.h>
Inheritance diagram for sc::Int1eCints:
Collaboration diagram for sc::Int1eCints:
Public Member Functions | |
| Int1eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order, bool need_overlap, bool need_coulomb, int ntypes) | |
| void | set_multipole_origin (const Ref< DipoleData > &) |
| void | set_EdotV_origin (const Ref< EfieldDotVectorData > &) |
| void | set_Q_origin (const Ref< PointChargeData > &) |
| Ref< DipoleData > | multipole_origin () |
| Ref< EfieldDotVectorData > | EdotV_origin () |
| Ref< PointChargeData > | Q_origin () |
| double * | buffer () |
| Ref< GaussianBasisSet > | basis () |
| Ref< GaussianBasisSet > | basis1 () |
| Ref< GaussianBasisSet > | basis2 () |
| void | kinetic (int ish, int jsh) |
| void | nuclear (int ish, int jsh) |
| void | overlap (int ish, int jsh) |
| void | hcore (int ish, int jsh) |
| void | edipole (int ish, int jsh) |
| void | equadrupole (int ish, int jsh) |
 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. More... | |
| 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. More... | |
Protected Member Functions | |
| void | AI_OSrecurs_ (double ***AI0, double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang) |
| void | OI_OSrecurs_ (double **OIX, double **OIY, double **OIZ, double PA[3], double PB[3], double gamma, int lmaxi, int lmaxj) |
| void | compute_doublet_info_ (int, int) |
| void | zero_buffers_ () |
| void | transform_contrquartets_ (double *, double *) |
| void | sort_contrdoublets_to_shelldoublet_ (double *, double *) |
| void | zero_buffers_vec_ (const int) |
| void | transform_contrquartets_vec_ (const int, double *, double *) |
| void | sort_contrdoublets_to_shelldoublet_vec_ (const int, double *, double *) |
| void | overlap_full_general_ () |
| void | overlap_sameam_general_ () |
| void | kinetic_full_general_ () |
| void | kinetic_sameam_general_ () |
| void | nuclear_full_general_ () |
| void | nuclear_sameam_general_ () |
| void | hcore_full_general_ () |
| void | hcore_sameam_general_ () |
| void | edipole_full_general_ () |
| void | equadrupole_full_general_ () |
| double ** | init_block_ (int, int) |
| void | free_block_ (double **) |
| double *** | init_box_ (int, int, int) |
| void | free_box_ (double ***) |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| Ref< DipoleData > | multipole_origin_ |
| Ref< EfieldDotVectorData > | EdotV_origin_ |
| Ref< PointChargeData > | Q_origin_ |
| bool | need_overlap_ |
| bool | need_coulomb_ |
| int | ntypes_ |
| double * | target_ints_buffer_ |
| int | max_doublet_size_ |
| double * | cart_ints_ |
| double * | sphharm_ints_ |
| double * | tformbuf_ |
| int | max_cart_doublet_size_ |
| double * | prim_ints_ |
| double * | contr_doublets_ |
| double * | shell_doublet_ |
| GaussianShell * | int_shell1_ |
| GaussianShell * | int_shell2_ |
| struct { | |
| double A [3] | |
| double B [3] | |
| double AB2 | |
| int gc1 | |
| int gc2 | |
| int p1 | |
| int p2 | |
| int am | |
| } | doublet_info_ |
| double ** | OIX_ |
| double ** | OIY_ |
| double ** | OIZ_ |
| double *** | AI0_ |
| int | indmax_ |
| Ref< FJT > | Fm_Eval_ |
Detailed Description
Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
The documentation for this class was generated from the following file: