.TH "sc::DenIntegrator" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::DenIntegrator \- An abstract base class for integrating the electron density\&.  

.SH SYNOPSIS
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.PP
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\fC#include <integrator\&.h>\fP
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Inherits \fBsc::SavableState\fP\&.
.PP
Inherited by \fBsc::RadialAngularIntegrator\fP\&.
.SS "Public Member Functions"

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.RI "\fBDenIntegrator\fP ()"
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.RI "Construct a new \fBDenIntegrator\fP\&. "
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.RI "\fBDenIntegrator\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "Construct a new \fBDenIntegrator\fP given the \fBKeyVal\fP input\&. "
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.RI "\fBDenIntegrator\fP (\fBStateIn\fP &)"
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.RI "Construct a new \fBDenIntegrator\fP given the \fBStateIn\fP data\&. "
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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 "\fBRef\fP< \fBWavefunction\fP > \fBwavefunction\fP () const"
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.RI "Returns the wavefunction used for the integration\&. "
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.RI "double \fBvalue\fP () const"
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.RI "Returns the result of the integration\&. "
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.RI "void \fBset_accuracy\fP (double a)"
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.RI "Sets the accuracy to use in the integration\&. "
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.RI "double \fBget_accuracy\fP (void)"
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.RI "void \fBset_compute_potential_integrals\fP (int)"
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.RI "Call with non zero if the potential integrals are to be computed\&. "
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.RI "const double * \fBalpha_vmat\fP () const"
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.RI "Returns the alpha potential integrals\&. "
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.RI "const double * \fBbeta_vmat\fP () const"
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.RI "Returns the beta potential integrals\&. "
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.RI "virtual void \fBinit\fP (const \fBRef\fP< \fBWavefunction\fP > &)"
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.RI "Called before integrate\&. "
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.RI "virtual void \fBdone\fP ()"
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.RI "Must be called between calls to init\&. "
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.RI "virtual void \fBintegrate\fP (const \fBRef\fP< \fBDenFunctional\fP > &, const \fBRefSymmSCMatrix\fP &densa=0, const \fBRefSymmSCMatrix\fP &densb=0, double *nuclear_grad=0)=0"
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.RI "Performs the integration of the given functional using the given alpha and beta density matrices\&. "
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.SS "Protected Member Functions"

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.RI "void \fBinit_integration\fP (const \fBRef\fP< \fBDenFunctional\fP > &func, const \fBRefSymmSCMatrix\fP &densa, const \fBRefSymmSCMatrix\fP &densb, double *nuclear_gradient)"
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.RI "void \fBdone_integration\fP ()"
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.RI "void \fBinit_object\fP ()"
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.SS "Protected Attributes"

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.RI "\fBRef\fP< \fBWavefunction\fP > \fBwfn_\fP"
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.RI "\fBRef\fP< \fBBatchElectronDensity\fP > \fBden_\fP"
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.RI "\fBRef\fP< \fBThreadGrp\fP > \fBthreadgrp_\fP"
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.RI "\fBRef\fP< \fBMessageGrp\fP > \fBmessagegrp_\fP"
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.RI "double \fBvalue_\fP"
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.RI "double \fBaccuracy_\fP"
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.RI "double * \fBalpha_vmat_\fP"
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.RI "double * \fBbeta_vmat_\fP"
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.RI "int \fBspin_polarized_\fP"
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.RI "int \fBneed_density_\fP"
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.RI "double \fBdensity_\fP"
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.RI "int \fBnbasis_\fP"
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.RI "int \fBnshell_\fP"
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.RI "int \fBn_integration_center_\fP"
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.RI "int \fBnatom_\fP"
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.RI "int \fBcompute_potential_integrals_\fP"
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.RI "int \fBlinear_scaling_\fP"
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.RI "int \fBuse_dmat_bound_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
An abstract base class for integrating the electron density\&. 
.SH "Member Function Documentation"
.PP 
.SS "const double* sc::DenIntegrator::alpha_vmat () const\fC [inline]\fP"

.PP
Returns the alpha potential integrals\&. Stored as the lower triangular, row-major format\&. 
.SS "const double* sc::DenIntegrator::beta_vmat () const\fC [inline]\fP"

.PP
Returns the beta potential integrals\&. Stored as the lower triangular, row-major format\&. 
.SS "virtual void sc::DenIntegrator::init (const \fBRef\fP< \fBWavefunction\fP > &)\fC [virtual]\fP"

.PP
Called before integrate\&. Does not need to be called again unless the geometry changes or done is called\&. 
.SS "virtual void sc::DenIntegrator::integrate (const \fBRef\fP< \fBDenFunctional\fP > &, const \fBRefSymmSCMatrix\fP & densa = \fC0\fP, const \fBRefSymmSCMatrix\fP & densb = \fC0\fP, double * nuclear_grad = \fC0\fP)\fC [pure virtual]\fP"

.PP
Performs the integration of the given functional using the given alpha and beta density matrices\&. The nuclear derivative contribution is placed in nuclear_grad, if it is non-null\&. 
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Implemented in \fBsc::RadialAngularIntegrator\fP\&.
.SS "void sc::DenIntegrator::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

.PP
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::SavableState\fP\&.
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Reimplemented in \fBsc::RadialAngularIntegrator\fP\&.
.SS "void sc::DenIntegrator::set_compute_potential_integrals (int)"

.PP
Call with non zero if the potential integrals are to be computed\&. They can be returned with the vmat() member\&. 

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