sc::R12IntEvalInfo Class Reference
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators. More...
#include <chemistry/qc/mbptr12/vxb_eval_info.h>
Inheritance diagram for sc::R12IntEvalInfo:
Public Types | |
|
typedef MOIntsTransformFactory::StoreMethod | StoreMethod |
| Describes the method of storing transformed MO integrals. See MBPT2_R12. | |
Public Member Functions | |
| R12IntEvalInfo (StateIn &) | |
| R12IntEvalInfo (const Ref< KeyVal > &keyval, Wavefunction *wfn, const Ref< SCF > &ref, unsigned int nfzc, unsigned int nfzv, bool spinadapted, bool deflayed_initialization=false) | |
| KeyVal constructor uses keywords of R12Technology and the following keywords. | |
| 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 | initialize () |
| performs tasks that semantically belong in constructor but can't be performed there | |
| 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::type 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. | |
| Wavefunction * | wfn () const |
| Ref< R12Technology > | r12tech () 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) obje19ct. | |
| 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::type | ints_method () const |
| const std::string & | ints_file () const |
| const size_t | memory () const |
| int | nvir () const |
| int | nvir_act () const |
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const Ref < LinearR12::CorrelationFactor > & | corrfactor () const |
| LinearR12::StandardApproximation | stdapprox () const |
| const Ref< LinearR12Ansatz > & | ansatz () const |
| LinearR12::ABSMethod | abs_method () const |
| bool | bc () const |
| return true if the Brillouin condition does not hold (e.g., if ROHF reference is used, or VBS != OBS) | |
| bool | gbc () const |
| bool | ebc () const |
| bool | spinadapted () const |
| unsigned int | maxnabs () const |
| bool | omit_P () const |
| bool | safety_check () const |
|
const LinearR12::PositiveDefiniteB & | posdef_B () const |
| const Ref< OrbitalSpace > & | vir () const |
| Returns the OrbitalSpace object for all unoccupied MOs ordered by energy. | |
| const Ref< OrbitalSpace > & | vir_sb () const |
| Returns the OrbitalSpace object for all unoccupied MOs ordered by symmetry. | |
| const Ref< OrbitalSpace > & | vir_act () const |
| Returns the OrbitalSpace object for the active unoccupied MOs. | |
| const Ref< OrbitalSpace > & | vir (const SpinCase1 &S) const |
| Returns the OrbitalSpace object for all unoccupied MOs ordered by energy. | |
| const Ref< OrbitalSpace > & | vir_sb (const SpinCase1 &S) const |
| Returns the OrbitalSpace object for all unoccupied MOs ordered by symmetry. | |
| const Ref< OrbitalSpace > & | vir_act (const SpinCase1 &S) const |
| Returns the OrbitalSpace object for the active unoccupied MOs. | |
| void | vir (const SpinCase1 &S, const Ref< OrbitalSpace > &space) |
| Cheating! fock() is not available yet standalone, thus these spaces must be modified after canonicalization. | |
| void | vir_sb (const SpinCase1 &S, const Ref< OrbitalSpace > &space) |
| void | vir_act (const SpinCase1 &S, const Ref< OrbitalSpace > &space) |
| const Ref< OrbitalSpace > & | abs_space () const |
| Returns the OrbitalSpace object for ABS. | |
| const Ref< OrbitalSpace > & | ribs_space () const |
| Returns the OrbitalSpace object for RI-BS: approximates the identity. | |
| const Ref< OrbitalSpace > & | ribs_space (const SpinCase1 &S) const |
| Returns the OrbitalSpace object for RI-BS: if CABS/CABS+ -- approximates the complement to OBS, if ABS/ABS+ -- throw. | |
|
const Ref < MOIntsTransformFactory > & | tfactory () const |
| Returns the MOIntsTransformFactory object. | |
| const Ref< MOIntsRuntime > & | moints_runtime () const |
| Returns the MOIntsRuntime object. | |
| const Ref< FockBuildRuntime > & | fockbuild_runtime () const |
| Returns the MOIntsRuntime object. | |
| const Ref< SingleRefInfo > & | refinfo () const |
| Return the SingleRefInfo object. | |
| void | print (std::ostream &o) const |
| Print the object. | |
Static Public Member Functions | |
| static Ref< OrbitalSpace > | orthogonalize (const std::string &id, 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< OrbitalSpace > | gen_project (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const std::string &id, const std::string &name, double lindep_tol) |
| Project space1 on space2. | |
| static Ref< OrbitalSpace > | orthog_comp (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const std::string &id, const std::string &name, double lindep_tol) |
| Compute subspace X2 of space2 which is orthogonal complement to space1, i.e., C1.S12.X2=0, where 0 is the null matrix. | |
| static void | compute_overlap_ints (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, RefSCMatrix &S) |
| Compute overlap matrices in the basis of space1 and space2. | |
| static void | compute_multipole_ints (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &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. | |
Classes | |
| struct | SpinSpaces |
| Maintains virtual orbitals and RI space info if VBS != OBS. More... | |
Detailed Description
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.Constructor & Destructor Documentation
| sc::R12IntEvalInfo::R12IntEvalInfo | ( | const Ref< KeyVal > & | keyval, | |
| Wavefunction * | wfn, | |||
| const Ref< SCF > & | ref, | |||
| unsigned int | nfzc, | |||
| unsigned int | nfzv, | |||
| bool | spinadapted, | |||
| bool | deflayed_initialization = false | |||
| ) |
KeyVal constructor uses keywords of R12Technology and the following keywords.
store_ints- This specifies how to store transformed MO integrals. Valid values are:
posix- Store integrals in a binary file on task 0's node using POSIX I/O. This method does not allow all steps to be parallelized but it is most likely to work in all environments.
mpi- Store integrals in a binary file using MPI-I/O. This method allows parallelization of all steps, but requires MPI-I/O capability (including MPI-I/O capable file system; see keyword
ints_file) mem- Store integrals in memory. Can only be used with single-pass transformations for MP2-R12/A and MP2-R12/A' methods. This choice is the most efficient, but requires significant amount memory. It is probably only feasible when
stdapprox = A'. mem-posix- The program will choose between
memandposixautomatically. mem-mpi- The program will choose between
memandmpiautomatically.
The default is
posix. ints_file- This specifies the prefix for the transformed MO integrals file if
intsis set toposixormpi. If the prefix ends in '/' (slash character) then basename.mointsis appended to it where basename is the basename as defined in SCFormIO. The default value for the prefix is "./". If MPI-I/O is used then it is user's responsibility to ensure that the file resides on a file system that supports MPI-I/O. dynamic- This boolean keyword specifies whether dynamic load balancing is used by MO integrals transforms. The default is false.
Member Function Documentation
| 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_dynamic | ( | bool | dynamic | ) | [inline] |
Sets whether to use dynamic load balancing in parallel MO transformations.
| void sc::R12IntEvalInfo::set_ints_method | ( | const StoreMethod::type | method | ) | [inline] |
Sets the method of storing transformed MO integrals.
Default depends on how the object was constructed.
| 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_memory | ( | const size_t | nbytes | ) |
Sets the amount of memory to use for the calculation.
Default is determined by DEFAULT_SC_MEMORY.
| static Ref<OrbitalSpace> sc::R12IntEvalInfo::orthogonalize | ( | const std::string & | id, | |
| 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
| static Ref<OrbitalSpace> sc::R12IntEvalInfo::gen_project | ( | const Ref< OrbitalSpace > & | space1, | |
| const Ref< OrbitalSpace > & | space2, | |||
| const std::string & | id, | |||
| 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, C1 is space1, and X2 spans subspace of space2. X2 is returned.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/vxb_eval_info.h