sc::TransformedDensityFitting Class Reference
Computes density fitting for |ij) density from fitting of |iq) DensityFitting where q is the AO space supporting j. More...
#include <chemistry/qc/lcao/df.h>
Inheritance diagram for sc::TransformedDensityFitting:
Public Types | |
| typedef DensityFitting::MOIntsRuntime | MOIntsRuntime |
 Public Types inherited from sc::DensityFitting | |
| enum | SolveMethod { SolveMethod_InverseCholesky = 0, SolveMethod_Cholesky = 1, SolveMethod_RefinedCholesky = 2, SolveMethod_InverseBunchKaufman = 3, SolveMethod_BunchKaufman = 4, SolveMethod_RefinedBunchKaufman = 5 } |
| typedef TwoBodyMOIntsRuntimeUnion23 | MOIntsRuntime |
Public Member Functions | |
| TransformedDensityFitting (const Ref< MOIntsRuntime > &rtime, const std::string &kernel_key, SolveMethod solver, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< GaussianBasisSet > &fitting_basis, const Ref< DistArray4 > &mo1_ao2_df) | |
| compute density fitting for |mo1 mo2) from |mo1 ao2) | |
| TransformedDensityFitting (StateIn &) | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More... | |
| Public Member Functions inherited from sc::DensityFitting | |
| DensityFitting (const Ref< MOIntsRuntime > &rtime, const std::string &kernel_key, SolveMethod solver, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< GaussianBasisSet > &fitting_basis, bool ri=false) | |
| Determines density fitting of product (space1 space2) in terms of fitting basis. More... | |
| DensityFitting (StateIn &) | |
| const Ref< MOIntsRuntime > & | runtime () const |
| const Ref< Integral > & | integral () const |
| const Ref< OrbitalSpace > & | space1 () const |
| const Ref< OrbitalSpace > & | space2 () const |
| const Ref< GaussianBasisSet > & | fbasis () const |
| const std::string & | kernel_key () const |
| SolveMethod | solver () const |
| const Ref< DistArray4 > & | C () const |
| returns the fitting coeffcients | |
| RefSCDimension | product_dimension () const |
| produces RefSCDimension that corresponds to the product space | |
| Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (const SavableState &) |
| void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. More... | |
| void | save_object_state (StateOut &) |
| This can be used for saving state when the exact type of the object is known for both the save and the restore. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More... | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| 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... | |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::DensityFitting | |
| static int | definite_kernel (TwoBodyOper::type kernel_type, const Ref< IntParams > &kernel_params) |
| Test whether a density-fitting kernel has definite sign. More... | |
| static int | definite_kernel (TwoBodyOper::type kernel_type, const std::string &kernel_params_key) |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. More... | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
| Protected Member Functions inherited from sc::DensityFitting | |
| const RefSymmSCMatrix & | kernel () const |
returns the kernel matrix in the fitting basis, i.e.  . | |
| const Ref< DistArray4 > & | conjugateC () const |
returns the conjugate expansion matrix defined as  . More... | |
| Protected Member Functions inherited from sc::SavableState | |
| SavableState (const SavableState &) | |
| SavableState (StateIn &) | |
| Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
| Protected Attributes inherited from sc::DensityFitting | |
| Ref< DistArray4 > | C_ |
| RefSymmSCMatrix | kernel_ |
| Ref< DistArray4 > | cC_ |
Detailed Description
Computes density fitting for |ij) density from fitting of |iq) DensityFitting where q is the AO space supporting j.
Member Function Documentation
◆ save_data_state()
|
virtual |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::DensityFitting.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/lcao/df.h