#include <vxb_eval_info.h>
Inheritance diagram for sc::R12IntEvalInfo:
Public Types | |
| enum | StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 } |
Public Methods | |
| R12IntEvalInfo (StateIn &) | |
| R12IntEvalInfo (MBPT2_R12 *) | |
| ~R12IntEvalInfo () | |
| 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... | |
| void | set_dynamic (bool dynamic) |
| void | set_debug_level (int debug) |
| void | set_ints_method (const StoreMethod method) |
| void | set_ints_file (const char *filename) |
| void | set_memory (size_t nbytes) |
| MolecularEnergy * | mole () const |
| Ref< SCF > | ref () const |
| Ref< Integral > | integral () const |
| Ref< GaussianBasisSet > | basis () const |
| Ref< GaussianBasisSet > | basis_aux () const |
| Ref< SCMatrixKit > | matrixkit () const |
| Ref< MemoryGrp > | mem () const |
| Ref< MessageGrp > | msg () const |
| Ref< ThreadGrp > | thr () const |
| bool | dynamic () const |
| int | debug_level () const |
| const StoreMethod | ints_method () const |
| char * | ints_file () const |
| const size_t | memory () const |
| const int | nocc () const |
| const int | nocc_act () const |
| const int | noso () const |
| const int | nfzc () const |
| const int | nfzv () const |
| RefSCMatrix | scf_vec () const |
| RefDiagSCMatrix | evals () const |
| int * | orbsym () const |
| void | compute_multipole_ints (RefSymmSCMatrix &MX, RefSymmSCMatrix &MY, RefSymmSCMatrix &MZ, RefSymmSCMatrix &MXX, RefSymmSCMatrix &MYY, RefSymmSCMatrix &MZZ) |
| Compute dipole and quadrupole moment matrices in active MO basis. | |
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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::SavableState. |