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sc::SCF(3) MPQC sc::SCF(3)NAMEsc::SCF - TheSCFclass is the base for all classes that use a self- consistent field procedure to solve an effective one body problem.SYNOPSIS#include <scf.h> Inheritssc::OneBodyWavefunction. Inherited bysc::CLSCF,sc::HSOSSCF,sc::OSSSCF,sc::TCSCF, andsc::UnrestrictedSCF.PublicMemberFunctionsSCF(StateIn&)SCF(constRef<KeyVal> &) TheKeyValconstructor. voidsave_data_state(StateOut&) Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them.RefSCMatrixoso_eigenvectors() Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.RefDiagSCMatrixeigenvalues() Returns the MO basis eigenvalues. intspin_unrestricted() Return 1 if the alpha orbitals are not equal to the beta orbitals. virtual intn_fock_matrices() const =0 virtualRefSymmSCMatrixfock(int)=0 virtualRefSymmSCMatrixeffective_fock()=0 virtual doubleone_body_energy() virtual voidtwo_body_energy(double &ec, double &ex) voidsymmetry_changed() Call this if you have changed the molecular symmetry of the molecule contained by thisMolecularEnergy. voidobsolete() Marks all results as being out of date. voidExEnv::out0()) const Print information about the object.ProtectedTypesenumAccess{Read,Write,Accum}ProtectedMemberFunctionsvirtual voidinit_threads() virtual voiddone_threads() virtual voidcompute() Recompute at least the results that have compute true and are not already computed. virtual doublecompute_vector(double &, double enuclear) virtualRef<SCExtrapError>extrap_error() virtual voidcompute_gradient(constRefSCVector&) virtual voidcompute_hessian(constRefSymmSCMatrix&) virtual voidsavestate_iter(int) virtual voidsavestate_to_file(const std::string &filename) signed char *init_pmax(double *)RefSymmSCMatrixget_local_data(constRefSymmSCMatrix&, double *&, Access) virtual voidinitial_vector(int needv=1) voidinit_mem(int) voidso_density(constRefSymmSCMatrix&d, double occ, int alp=1) int *read_occ(constRef<KeyVal> &, const char *name, int nirrep) virtual voidset_occupations(constRefDiagSCMatrix&)=0 virtual voidinit_vector()=0 virtual voiddone_vector()=0 virtual doublenew_density()=0 virtual voidreset_density()=0 virtual doublescf_energy()=0 virtualRef<SCExtrapData>extrap_data()=0 virtual voidao_fock(double accuracy)=0 virtual voidinit_gradient()=0 virtual voiddone_gradient()=0 virtualRefSymmSCMatrixlagrangian()=0 virtualRefSymmSCMatrixgradient_density()=0 virtual voidtwo_body_deriv(double *)=0 virtual voidinit_hessian()=0 virtual voiddone_hessian()=0ProtectedAttributesintneed_vec_ intcompute_guess_ intkeep_guess_wfn_Ref<OneBodyWavefunction>guess_wfn_ intalways_use_guess_wfn_Ref<SelfConsistentExtrapolation>extrap_Ref<AccumH>accumdih_Ref<AccumH>accumddh_ intmaxiter_ intdens_reset_freq_ intreset_occ_ intlocal_dens_ size_tstorage_ intall_evals_ intocc_evals_ doublelevel_shift_Ref<MessageGrp>scf_grp_Ref<ThreadGrp>threadgrp_ intlocal_Ref<TwoBodyInt> *tbis_ std::stringprevious_savestate_file_RefSCMatrixoso_scf_vector_RefSCMatrixoso_scf_vector_beta_RefSymmSCMatrixhcore_AdditionalInheritedMembersDetailed DescriptionTheSCFclass is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.Constructor & Destructor Documentationsc::SCF::SCF(constRef<KeyVal> &)TheKeyValconstructor.maxiterThis integer specifies the maximum number ofSCFiterations. The default is 40.density_reset_frequencyThis integer specifies how often, in term ofSCFiterations, $ reset to $D$. The default is 10.reset_occuptionsReassign the occupations after each iteration based on the eigenvalues. This only has an effect for molecules with higher than $C_1$ symmetry. The default is false.level_shiftThe default is 0.extrapThis specifies an object of typeSelfConsistentExtrapolation. The default is aDIISobject.memoryThe amount of memory that each processor may use. The default is 0 (minimal memory use).local_densityIf this is true, a local copy of the density and $G$ matrix will be made on all nodes, even if a distributed matrix specialization is used. The default is true.guess_wavefunctionThis specifies the initial guess for the solution to theSCFequations. This can be either aOneBodyWavefunctionobject or the name of file that contains the saved state of aOneBodyWavefunctionobject. By default the one-electron hamiltonian will be diagonalized to obtain the initial guess.keep_guess_wavefunctionThe guess wavefunction is normally discarded after it is projected. Setting this boolean variable to true will cause the guess to be kept. This is useful when doing frequencies of symmetric molecules by finite displacements, because the wavefunction is lost whenever the molecule is displaced into lower symmetry.always_use_guess_wavefunctionIf the orbitals must be recomputed after they have already been computed once, then the old orbitals are used as the initial guess by default. However, if this option is true, then the guess wavefunction will be used, if available. If a guess wavefunction is not available, then a core Hamiltonian guess will be used. If this option is set to true, then keep_guess_wavefunction should also be set to true.evalsTakes a boolean value. If true, print all eigenvalues after theSCFprocedure converges. Takes a boolean value. The default is false.occ_evalsTakes a boolean value. If true, print the occupied eigenvalues after theSCFprocedure converges. The default is false.Member Function Documentationvirtualvoidsc::SCF::compute()[protected],[virtual]Recompute at least the results that have compute true and are not already computed. This should only be called byResult's members. Implementssc::Compute.virtualRefSymmSCMatrixsc::SCF::effective_fock()[purevirtual]Implemented insc::CLSCF,sc::HSOSSCF, andsc::UnrestrictedSCF.RefDiagSCMatrixsc::SCF::eigenvalues()[virtual]Returns the MO basis eigenvalues. Implementssc::OneBodyWavefunction. Reimplemented insc::UnrestrictedSCF.virtualRefSymmSCMatrixsc::SCF::fock(int)[purevirtual]Implemented insc::CLSCF,sc::HSOSSCF, andsc::UnrestrictedSCF.voidsc::SCF::obsolete()[virtual]Marks all results as being out of date. Any subsequent access to results will causeCompute::compute()to be called. Reimplemented fromsc::Compute.RefSCMatrixsc::SCF::oso_eigenvectors()[virtual]Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. Implementssc::OneBodyWavefunction.voidsc::SCF::print(std::ostream&=ExEnv::out0())const[virtual]Print information about the object. Reimplemented fromsc::MolecularEnergy. Reimplemented insc::TCHF,sc::TCSCF,sc::UHF, andsc::UnrestrictedSCF.voidsc::SCF::save_data_state(StateOut&)[virtual]Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented fromsc::MolecularEnergy. Reimplemented insc::TCHF,sc::TCSCF,sc::UHF, andsc::UnrestrictedSCF.intsc::SCF::spin_unrestricted()[virtual]Return 1 if the alpha orbitals are not equal to the beta orbitals. Implementssc::OneBodyWavefunction. Reimplemented insc::UnrestrictedSCF.voidsc::SCF::symmetry_changed()[virtual]Call this if you have changed the molecular symmetry of the molecule contained by thisMolecularEnergy. Reimplemented fromsc::MolecularEnergy. Reimplemented insc::TCSCF, andsc::UnrestrictedSCF.AuthorGenerated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Sun Jan 22 2023 sc::SCF(3)

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