.TH "sc::SCF" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::SCF \- The \fBSCF\fP class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem\&.  

.SH SYNOPSIS
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\fC#include <scf\&.h>\fP
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Inherits \fBsc::OneBodyWavefunction\fP\&.
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Inherited by \fBsc::CLSCF\fP, \fBsc::HSOSSCF\fP, \fBsc::OSSSCF\fP, \fBsc::TCSCF\fP, and \fBsc::UnrestrictedSCF\fP\&.
.SS "Public Member Functions"

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.RI "\fBSCF\fP (\fBStateIn\fP &)"
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.RI "\fBSCF\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
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.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
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.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
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.RI "\fBRefSCMatrix\fP \fBoso_eigenvectors\fP ()"
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.RI "Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix\&. "
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.RI "\fBRefDiagSCMatrix\fP \fBeigenvalues\fP ()"
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.RI "Returns the MO basis eigenvalues\&. "
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.RI "int \fBspin_unrestricted\fP ()"
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.RI "Return 1 if the alpha orbitals are not equal to the beta orbitals\&. "
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.RI "virtual int \fBn_fock_matrices\fP () const =0"
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.RI "virtual \fBRefSymmSCMatrix\fP \fBfock\fP (int)=0"
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.RI "virtual \fBRefSymmSCMatrix\fP \fBeffective_fock\fP ()=0"
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.RI "virtual double \fBone_body_energy\fP ()"
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.RI "virtual void \fBtwo_body_energy\fP (double &ec, double &ex)"
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.RI "void \fBsymmetry_changed\fP ()"
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.RI "Call this if you have changed the molecular symmetry of the molecule contained by this \fBMolecularEnergy\fP\&. "
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.RI "void \fBobsolete\fP ()"
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.RI "Marks all results as being out of date\&. "
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.RI "void \fBprint\fP (std::ostream &o=\fBExEnv::out0\fP()) const"
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.RI "Print information about the object\&. "
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.SS "Protected Types"

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.RI "enum \fBAccess\fP { \fBRead\fP, \fBWrite\fP, \fBAccum\fP }"
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.SS "Protected Member Functions"

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.RI "virtual void \fBinit_threads\fP ()"
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.RI "virtual void \fBdone_threads\fP ()"
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.RI "virtual void \fBcompute\fP ()"
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.RI "Recompute at least the results that have compute true and are not already computed\&. "
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.RI "virtual double \fBcompute_vector\fP (double &, double enuclear)"
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.RI "virtual \fBRef\fP< \fBSCExtrapError\fP > \fBextrap_error\fP ()"
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.RI "virtual void \fBcompute_gradient\fP (const \fBRefSCVector\fP &)"
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.RI "virtual void \fBcompute_hessian\fP (const \fBRefSymmSCMatrix\fP &)"
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.RI "virtual void \fBsavestate_iter\fP (int)"
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.RI "virtual void \fBsavestate_to_file\fP (const std::string &filename)"
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.RI "signed char * \fBinit_pmax\fP (double *)"
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.RI "\fBRefSymmSCMatrix\fP \fBget_local_data\fP (const \fBRefSymmSCMatrix\fP &, double *&, Access)"
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.RI "virtual void \fBinitial_vector\fP (int needv=1)"
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.RI "void \fBinit_mem\fP (int)"
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.RI "void \fBso_density\fP (const \fBRefSymmSCMatrix\fP &d, double occ, int alp=1)"
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.RI "int * \fBread_occ\fP (const \fBRef\fP< \fBKeyVal\fP > &, const char *name, int nirrep)"
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.RI "virtual void \fBset_occupations\fP (const \fBRefDiagSCMatrix\fP &)=0"
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.RI "virtual void \fBinit_vector\fP ()=0"
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.RI "virtual void \fBdone_vector\fP ()=0"
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.RI "virtual double \fBnew_density\fP ()=0"
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.RI "virtual void \fBreset_density\fP ()=0"
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.RI "virtual double \fBscf_energy\fP ()=0"
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.RI "virtual \fBRef\fP< \fBSCExtrapData\fP > \fBextrap_data\fP ()=0"
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.RI "virtual void \fBao_fock\fP (double accuracy)=0"
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.RI "virtual void \fBinit_gradient\fP ()=0"
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.RI "virtual void \fBdone_gradient\fP ()=0"
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.RI "virtual \fBRefSymmSCMatrix\fP \fBlagrangian\fP ()=0"
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.RI "virtual \fBRefSymmSCMatrix\fP \fBgradient_density\fP ()=0"
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.RI "virtual void \fBtwo_body_deriv\fP (double *)=0"
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.RI "virtual void \fBinit_hessian\fP ()=0"
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.RI "virtual void \fBdone_hessian\fP ()=0"
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.SS "Protected Attributes"

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.RI "int \fBneed_vec_\fP"
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.RI "int \fBcompute_guess_\fP"
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.RI "int \fBkeep_guess_wfn_\fP"
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.RI "\fBRef\fP< \fBOneBodyWavefunction\fP > \fBguess_wfn_\fP"
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.RI "int \fBalways_use_guess_wfn_\fP"
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.RI "\fBRef\fP< \fBSelfConsistentExtrapolation\fP > \fBextrap_\fP"
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.RI "\fBRef\fP< \fBAccumH\fP > \fBaccumdih_\fP"
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.RI "\fBRef\fP< \fBAccumH\fP > \fBaccumddh_\fP"
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.RI "int \fBmaxiter_\fP"
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.RI "int \fBdens_reset_freq_\fP"
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.RI "int \fBreset_occ_\fP"
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.RI "int \fBlocal_dens_\fP"
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.RI "size_t \fBstorage_\fP"
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.RI "int \fBprint_all_evals_\fP"
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.RI "int \fBprint_occ_evals_\fP"
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.RI "double \fBlevel_shift_\fP"
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.RI "\fBRef\fP< \fBMessageGrp\fP > \fBscf_grp_\fP"
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.RI "\fBRef\fP< \fBThreadGrp\fP > \fBthreadgrp_\fP"
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.RI "int \fBlocal_\fP"
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.RI "\fBRef\fP< \fBTwoBodyInt\fP > * \fBtbis_\fP"
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.RI "std::string \fBprevious_savestate_file_\fP"
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.RI "\fBRefSCMatrix\fP \fBoso_scf_vector_\fP"
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.RI "\fBRefSCMatrix\fP \fBoso_scf_vector_beta_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBhcore_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBSCF\fP class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::SCF::SCF (const \fBRef\fP< \fBKeyVal\fP > &)"

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The \fBKeyVal\fP constructor\&. 
.IP "\fB\fCmaxiter\fP\fP" 1c
This integer specifies the maximum number of \fBSCF\fP iterations\&. The default is 40\&.
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.IP "\fB\fCdensity_reset_frequency\fP\fP" 1c
This integer specifies how often, in term of \fBSCF\fP iterations, $\Delta D$ will be reset to $D$\&. The default is 10\&.
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.IP "\fB\fCreset_occuptions\fP\fP" 1c
Reassign 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\&.
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.IP "\fB\fClevel_shift\fP\fP" 1c
The default is 0\&.
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.IP "\fB\fCextrap\fP\fP" 1c
This specifies an object of type \fBSelfConsistentExtrapolation\fP\&. The default is a \fBDIIS\fP object\&.
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.IP "\fB\fCmemory\fP\fP" 1c
The amount of memory that each processor may use\&. The default is 0 (minimal memory use)\&.
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.IP "\fB\fClocal_density\fP\fP" 1c
If 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\&.
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.IP "\fB\fCguess_wavefunction\fP\fP" 1c
This specifies the initial guess for the solution to the \fBSCF\fP equations\&. This can be either a \fBOneBodyWavefunction\fP object or the name of file that contains the saved state of a \fBOneBodyWavefunction\fP object\&. By default the one-electron hamiltonian will be diagonalized to obtain the initial guess\&.
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.IP "\fB\fCkeep_guess_wavefunction\fP\fP" 1c
The 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\&.
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.IP "\fB\fCalways_use_guess_wavefunction\fP\fP" 1c
If 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\&.
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.IP "\fB\fCprint_evals\fP\fP" 1c
Takes a boolean value\&. If true, print all eigenvalues after the \fBSCF\fP procedure converges\&. Takes a boolean value\&. The default is false\&.
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.IP "\fB\fCprint_occ_evals\fP\fP" 1c
Takes a boolean value\&. If true, print the occupied eigenvalues after the \fBSCF\fP procedure converges\&. The default is false\&.
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.SH "Member Function Documentation"
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.SS "virtual void sc::SCF::compute ()\fC [protected]\fP, \fC [virtual]\fP"

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Recompute at least the results that have compute true and are not already computed\&. This should only be called by \fBResult\fP's members\&. 
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Implements \fBsc::Compute\fP\&.
.SS "void sc::SCF::obsolete ()\fC [virtual]\fP"

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Marks all results as being out of date\&. Any subsequent access to results will cause \fBCompute::compute()\fP to be called\&. 
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Reimplemented from \fBsc::Compute\fP\&.
.SS "void sc::SCF::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

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Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. 
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Reimplemented from \fBsc::MolecularEnergy\fP\&.
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Reimplemented in \fBsc::UnrestrictedSCF\fP, \fBsc::UHF\fP, \fBsc::TCSCF\fP, and \fBsc::TCHF\fP\&.

.SH "Author"
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Generated automatically by Doxygen for MPQC from the source code\&.