The MBPT2 class implements several second-order perturbation theory methods. More...
#include <mbpt.h>
Public Member Functions | |
| MBPT2 (StateIn &) | |
| MBPT2 (const Ref< KeyVal > &) | |
| The KeyVal constructor. | |
| 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. | |
| Ref< SCF > | ref () |
| double | ref_energy () |
| double | corr_energy () |
| RefSCVector | ref_energy_gradient () |
| RefSCVector | corr_energy_gradient () |
| int | nelectron () |
| Returns the number of electrons. | |
| int | nfzcore () const |
| int | nfzvirt () const |
| RefSymmSCMatrix | density () |
| Returns the SO density. | |
| int | spin_polarized () |
| Return 1 if the alpha density is not equal to the beta density. | |
| int | gradient_implemented () const |
| int | value_implemented () const |
| Information about the availability of values, gradients, and hessians. | |
| void | symmetry_changed () |
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. | |
| void | obsolete () |
| Marks all results as being out of date. | |
| void | print (std::ostream &o=ExEnv::out0()) const |
| Print information about the object. | |
Protected Member Functions | |
| void | init_variables () |
| void | compute () |
| Recompute at least the results that have compute true and are not already computed. | |
| void | eigen (RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs) |
| void | compute_hsos_v1 () |
| distsize_t | compute_v2_memory (int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc) |
| void | compute_hsos_v2 () |
| void | compute_hsos_v2_lb () |
| int | compute_cs_batchsize (size_t mem_static, int nocc_act) |
| distsize_t | compute_cs_dynamic_memory (int ni, int nocc_act) |
| int | make_cs_gmat (RefSymmSCMatrix &Gmat, double *DPmat) |
| int | make_cs_gmat_new (RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat) |
| void | form_max_dens (double *DPmat, signed char *maxp) |
| int | init_cs_gmat () |
| void | done_cs_gmat () |
| int | make_g_d_nor (RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff) |
| void | cs_cphf (double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj) |
| void | s2pdm_contrib (const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter) |
| void | hcore_cs_grad (double *PHF, double *PMP2, double **hf_ginter, double **ginter) |
| void | overlap_cs_grad (double *WHF, double *WMP2, double **hf_ginter, double **ginter) |
| void | compute_cs_grad () |
Protected Attributes | |
| Ref< SCF > | reference_ |
| Ref< MemoryGrp > | mem |
| int | nfzc |
| int | nfzv |
| size_t | mem_alloc |
| double | cphf_epsilon_ |
| int | eliminate_in_gmat_ |
| const double * | intbuf_ |
| Ref< TwoBodyInt > | tbint_ |
| Ref< TwoBodyInt > * | tbints_ |
| Ref< TwoBodyDerivInt > * | tbintder_ |
| int | nbasis |
| int | noso |
| Ref< MessageGrp > | msg_ |
| int | nvir |
| int | nocc |
| int | nsocc |
| Ref< ThreadGrp > | thr_ |
| int | dynamic_ |
| double | print_percent_ |
| int | max_norb_ |
| int * | symorb_irrep_ |
| int * | symorb_num_ |
| char * | method_ |
| char * | algorithm_ |
| int | do_d1_ |
| int | do_d2_ |
| int | nfuncmax |
| double | hf_energy_ |
| RefSCVector | hf_gradient_ |
| double | restart_ecorr_ |
| int | restart_orbital_v1_ |
| int | restart_orbital_memgrp_ |
Detailed Description
The MBPT2 class implements several second-order perturbation theory methods.
Constructor & Destructor Documentation
The KeyVal constructor.
referenceThis gives the reference wavefunction. It must be an object of type CLSCF for closed-shell molecules and HSOSSCF for open-shell molecules. The is no default.
nfzcThe number of frozen core orbitals. The default is 0. If no atoms have an atomic number greater than 30, then the number of orbitals to be frozen can be automatically determined by specifying nfzc = auto.
nfzvThe number of frozen virtual orbitals. The default is 0.
memoryThe amount of memory, in bytes, that each processor may use.
methodThis gives a string that must take on one of the values below. The default is mp for closed-shell systems and zapt for open-shell systems.
mpUse Møller-Plesset perturbation theory. This is only valid for closed-shell systems. Energies and gradients can be computed with this method.
opt1Use the OPT1 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.
opt2Use the OPT2 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.
zaptUse the ZAPT variant of open-shell perturbation theory. Only energies can be computed for open-shell systems.
algorithmThis gives a string that must take on one of the values given below. The default is memgrp for closed-shell systems. For open-shell systems v1 is used for a small number of processors and v2 is used otherwise.
memgrpUse the distributed shared memory algorithm (which uses a MemoryGrp object). This is only valid for MP2 energies and gradients.
v1Use algorithm V1. Only energies can be computed. The maximum number of processors that can be utilized is the number of virtual orbitals. This algorithm computes few integrals than the others, but has higher communication requirements.
v2Use algorithm V2. Only energies can be computed. The maximum number of processors that can be utilized is the number of shells.
v2lbUse a modified V2 algorithm that may compute more two electron integrals, but may get better load balance on the
part of the calculation. Only energies can be computed. This is recommended only for computations involving large molecules (where the transformation is dominant) on very many processors (approaching the number of shells).
The v1 and v2 algorithms are discussed in Ida M. B. Nielsen and Edward T. Seidl, J. Comp. Chem. 16, 1301 (1995). The memgrp algorithm is discussed in Ida M. B. Nielsen, Chem. Phys. Lett. 255, 210 (1996).
memorygrpA MemoryGrp object is used by the memgrp algorithm. If this is not given the program will try to find an appropriate default.
Member Function Documentation
| void sc::MBPT2::compute | ( | ) | [protected, virtual] |
Recompute at least the results that have compute true and are not already computed.
This should only be called by Result's members.
Implements sc::Compute.
Reimplemented in sc::MBPT2_R12.
| void sc::MBPT2::obsolete | ( | ) | [virtual] |
Marks all results as being out of date.
Any subsequent access to results will cause Compute::compute() to be called.
Reimplemented from sc::Wavefunction.
Reimplemented in sc::MBPT2_R12.
| void sc::MBPT2::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::Wavefunction.
Reimplemented in sc::MBPT2_R12.
| void sc::MBPT2::symmetry_changed | ( | ) | [virtual] |
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Reimplemented from sc::Wavefunction.
| int sc::MBPT2::value_implemented | ( | ) | const [virtual] |
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.
Reimplemented in sc::MBPT2_R12.
The documentation for this class was generated from the following file: