sc::R12IntEvalInfo Class Reference
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators. More...
#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 } |
Describes the method of storing transformed MO integrals. See MBPT2_R12. | |
Public Member Functions | |
| R12IntEvalInfo (StateIn &) | |
| R12IntEvalInfo (MBPT2_R12 *) | |
| Constructs an R12IntEvalInfo object using data from the MBPT2_R12 object. | |
| 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. | |
| void | set_dynamic (bool dynamic) |
| Sets whether to use dynamic load balancing in parallel MO transformations. | |
| void | set_print_percent (double print_percent) |
| Sets how frequently updates of progress are printed out. Default is 10%. | |
| void | set_debug_level (int debug) |
| Set debug level. Default is 0. | |
| void | set_ints_method (const StoreMethod method) |
| Sets the method of storing transformed MO integrals. | |
| void | set_ints_file (const std::string &filename) |
| Sets name of the file used to store transformed integrals. | |
| void | set_memory (const size_t nbytes) |
| Sets the amount of memory to use for the calculation. | |
| void | set_absmethod (LinearR12::ABSMethod abs_method) |
| Sets the ABS approach to be used (ABS or CABS). | |
| Wavefunction * | wfn () const |
| Ref< SCF > | ref () const |
| Ref< Integral > | integral () const |
| Ref< GaussianBasisSet > | basis () const |
| Returns the orbital basis set (OBS) object. | |
| Ref< GaussianBasisSet > | basis_vir () const |
| Returns the virtuals basis set (VBS) object. | |
| Ref< GaussianBasisSet > | basis_ri () const |
| Returns the resolution-of-the-identity basis set (RIBS) object. | |
| Ref< SCMatrixKit > | matrixkit () const |
| Ref< MemoryGrp > | mem () const |
| Ref< MessageGrp > | msg () const |
| Ref< ThreadGrp > | thr () const |
| bool | dynamic () const |
| double | print_percent () const |
| int | debug_level () const |
| const StoreMethod | ints_method () const |
| const std::string & | ints_file () const |
| const size_t | memory () const |
| const int | nocc () const |
| const int | nocc_act () const |
| const int | nfzc () const |
| const int | nvir () const |
| const int | nvir_act () const |
| const int | nfzv () const |
| LinearR12::ABSMethod | abs_method () const |
| Ref< MOIndexSpace > | mo_space () const |
| Returns the MOIndexSpace object for symmetry-blocked MOs in OBS. | |
| Ref< MOIndexSpace > | obs_space () const |
| Returns the MOIndexSpace object for energy-sorted MOs in OBS. | |
| Ref< MOIndexSpace > | act_occ_space () const |
| Returns the MOIndexSpace object for the active occupied MOs. | |
| Ref< MOIndexSpace > | act_vir_space () const |
| Returns the MOIndexSpace object for the active unoccupied MOs. | |
| Ref< MOIndexSpace > | occ_space () const |
| Returns the MOIndexSpace object for all occupied MOs sorted by energy. | |
| Ref< MOIndexSpace > | occ_space_symblk () const |
| Returns the MOIndexSpace object for all occupied MOs symmetry-blocked. | |
| Ref< MOIndexSpace > | vir_space () const |
| Returns the MOIndexSpace object for all unoccupied MOs ordered by energy. | |
| Ref< MOIndexSpace > | vir_space_symblk () const |
| Returns the MOIndexSpace object for all unoccupied MOs ordered by symmetry. | |
| Ref< MOIndexSpace > | abs_space () const |
| Returns the MOIndexSpace object for ABS. | |
| Ref< MOIndexSpace > | ribs_space () const |
| Returns the MOIndexSpace object for RI-BS. | |
| Ref< MOIntsTransformFactory > | tfactory () const |
| Returns the MOIntsTransformFactory object. | |
Static Public Member Functions | |
| static Ref< MOIndexSpace > | orthog_comp (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol) |
| Compute subspace of space2 which is orthogonal complement to space1. | |
| static Ref< MOIndexSpace > | orthogonalize (const std::string &name, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int &nlindep) |
| Compute span of bs and create corresponding mospace referred to by name. | |
| static Ref< MOIndexSpace > | gen_project (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol) |
| Project space1 on space2. | |
| static void | compute_overlap_ints (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &S) |
| Compute overlap matrices in the basis of space1 and space2. | |
| static void | compute_multipole_ints (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &MX, RefSCMatrix &MY, RefSCMatrix &MZ, RefSCMatrix &MXX, RefSCMatrix &MYY, RefSCMatrix &MZZ) |
| Compute electric dipole and quadrupole moment matrices in the basis of space1 and space2. | |
Detailed Description
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
Member Function Documentation
| static Ref<MOIndexSpace> sc::R12IntEvalInfo::gen_project | ( | const Ref< MOIndexSpace > & | space1, | |
| const Ref< MOIndexSpace > & | space2, | |||
| const std::string & | name, | |||
| double | lindep_tol | |||
| ) | [static] |
Project space1 on space2.
This routine computes X2 such that C1.S12.X2 = I, where I is identity matrix and X2 spans subspace of space2. X2 is returned.
| static Ref<MOIndexSpace> sc::R12IntEvalInfo::orthogonalize | ( | const std::string & | name, | |
| const Ref< GaussianBasisSet > & | bs, | |||
| const Ref< Integral > & | integral, | |||
| OverlapOrthog::OrthogMethod | orthog_method, | |||
| double | lindep_tol, | |||
| int & | nlindep | |||
| ) | [static] |
Compute span of bs and create corresponding mospace referred to by name.
Number linear dependencies is returned in nlindep
| void sc::R12IntEvalInfo::save_data_state | ( | StateOut & | ) | [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::SavableState.
| void sc::R12IntEvalInfo::set_absmethod | ( | LinearR12::ABSMethod | abs_method | ) |
Sets the ABS approach to be used (ABS or CABS).
Default depends on how the object was constructed.
| void sc::R12IntEvalInfo::set_dynamic | ( | bool | dynamic | ) | [inline] |
Sets whether to use dynamic load balancing in parallel MO transformations.
Default is no
| void sc::R12IntEvalInfo::set_ints_file | ( | const std::string & | filename | ) | [inline] |
Sets name of the file used to store transformed integrals.
Default depends on how the object was constructed.
| void sc::R12IntEvalInfo::set_ints_method | ( | const StoreMethod | method | ) | [inline] |
Sets the method of storing transformed MO integrals.
Default depends on how the object was constructed.
| void sc::R12IntEvalInfo::set_memory | ( | const size_t | nbytes | ) |
Sets the amount of memory to use for the calculation.
Default is determined by DEFAULT_SC_MEMORY.
The documentation for this class was generated from the following file: