.TH "sc::DerivCenters" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::DerivCenters \- \fBDerivCenters\fP keeps track the centers that derivatives are taken with respect to\&.  

.SH SYNOPSIS
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.PP
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\fC#include <dercent\&.h>\fP
.SS "Public Member Functions"

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.RI "\fBDerivCenters\fP ()"
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.RI "Construct a new, empty \fBDerivCenters\fP object\&. "
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.PP
.RI "\fBRoutines to Modify DerivCenters\fP"
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.RI "void \fBclear\fP ()"
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.RI "Clear the list of centers\&. "
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.RI "void \fBadd_center\fP (int \fBcenter\fP, const \fBRef\fP< \fBGaussianBasisSet\fP > &bs, int shell)"
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.RI "Add a center using a basis set and the shell number\&. "
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.RI "void \fBadd_center\fP (int \fBcenter\fP, int \fBatom\fP)"
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.RI "Add a center using the atom number\&. "
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.RI "void \fBadd_omitted\fP (int \fBcenter\fP, const \fBRef\fP< \fBGaussianBasisSet\fP > &bs, int shell)"
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.RI "Add the omitted center using a basis set and the shell number\&. "
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.RI "void \fBadd_omitted\fP (int \fBcenter\fP, int \fBatom\fP)"
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.RI "Add the omitted center using the atom number\&. "
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.PP
.RI "\fBRoutines to Query DerivCenters\fP"
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.RI "int \fBn\fP () const"
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.RI "The number of centers for which derivatives have been computed\&. "
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.RI "int \fBcenter\fP (int i) const"
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.RI "int \fBatom\fP (int i) const"
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.RI "int \fBhas_omitted_center\fP () const"
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.RI "int \fBomitted_center\fP () const"
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.RI "int \fBomitted_atom\fP () const"
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.SH "Detailed Description"
.PP 
\fBDerivCenters\fP keeps track the centers that derivatives are taken with respect to\&. 
.SH "Member Function Documentation"
.PP 
.SS "void sc::DerivCenters::add_center (int center, const \fBRef\fP< \fBGaussianBasisSet\fP > & bs, int shell)"

.PP
Add a center using a basis set and the shell number\&. 
.PP
\fBParameters\fP
.RS 4
\fIcenter\fP The center number (between 0 and 3 inclusive)\&. 
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\fIbs\fP The basis set for this center\&. 
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\fIshell\fP The shell number for this center\&. 
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.SS "void sc::DerivCenters::add_center (int center, int atom)"

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Add a center using the atom number\&. 
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\fBParameters\fP
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\fIcenter\fP The center number (between 0 and 3 inclusive)\&. 
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\fIatom\fP The center within a \fBGaussianBasisSet\fP\&. 
.RE
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.SS "void sc::DerivCenters::add_omitted (int center, const \fBRef\fP< \fBGaussianBasisSet\fP > & bs, int shell)"

.PP
Add the omitted center using a basis set and the shell number\&. 
.PP
\fBParameters\fP
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\fIcenter\fP The center number (between 0 and 3 inclusive)\&. 
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\fIbs\fP The basis set for this center\&. 
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\fIshell\fP The shell number for this center\&. 
.RE
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.SS "void sc::DerivCenters::add_omitted (int center, int atom)"

.PP
Add the omitted center using the atom number\&. 
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\fBParameters\fP
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\fIcenter\fP The center number (between 0 and 3 inclusive)\&. 
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\fIatom\fP The center within a \fBGaussianBasisSet\fP\&. 
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.SS "int sc::DerivCenters::atom (int i) const\fC [inline]\fP"

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\fBParameters\fP
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\fIi\fP The computed center index (between 0 and \fBn()\fP - 1, inclusive)\&. 
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\fBReturns\fP
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The atom number\&. 
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Referenced by sc::LocalTBGrad< T >::run()\&.
.SS "int sc::DerivCenters::center (int i) const\fC [inline]\fP"

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\fBParameters\fP
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\fIi\fP The computed center index (between 0 and \fBn()\fP - 1, inclusive)\&. 
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\fBReturns\fP
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The center number (between 0 and 3, inclusive)\&. 
.RE
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.SS "int sc::DerivCenters::has_omitted_center () const\fC [inline]\fP"

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\fBReturns\fP
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1 if there is an omitted center, otherwise 0\&. 
.RE
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.SS "int sc::DerivCenters::omitted_atom () const\fC [inline]\fP"

.PP
\fBReturns\fP
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The atom that is omitted from the integral buffer\&. 
.RE
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.PP
Referenced by sc::LocalTBGrad< T >::run()\&.
.SS "int sc::DerivCenters::omitted_center () const\fC [inline]\fP"

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\fBReturns\fP
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The center for which integrals where not computed\&. 
.RE
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.SH "Author"
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Generated automatically by Doxygen for MPQC from the source code\&.