.TH "sc::IntegrationWeight" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
.nh
.SH NAME
sc::IntegrationWeight \- An abstract base class for computing grid weights\&.  

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

.in +1c
.ti -1c
.RI "\fBIntegrationWeight\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
.br
.ti -1c
.RI "\fBIntegrationWeight\fP (\fBStateIn\fP &)"
.br
.ti -1c
.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
.br
.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
.ti -1c
.RI "void \fBtest\fP (int icenter, \fBSCVector3\fP &\fBpoint\fP)"
.br
.ti -1c
.RI "void \fBtest\fP ()"
.br
.ti -1c
.RI "virtual void \fBinit\fP (const \fBRef\fP< \fBMolecule\fP > &, double tolerance)"
.br
.RI "Initialize the integration weight object\&. "
.ti -1c
.RI "virtual void \fBdone\fP ()"
.br
.RI "Called when finished with the integration weight object\&. "
.ti -1c
.RI "virtual double \fBw\fP (int center, \fBSCVector3\fP &\fBpoint\fP, double *grad_w=0)=0"
.br
.RI "Computes the weight for a given center at a given point in space\&. "
.in -1c
.SS "Protected Member Functions"

.in +1c
.ti -1c
.RI "void \fBfd_w\fP (int icenter, \fBSCVector3\fP &\fBpoint\fP, double *fd_grad_w)"
.br
.in -1c
.SS "Protected Attributes"

.in +1c
.ti -1c
.RI "\fBRef\fP< \fBMolecule\fP > \fBmol_\fP"
.br
.ti -1c
.RI "double \fBtol_\fP"
.br
.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
An abstract base class for computing grid weights\&. 
.SH "Member Function Documentation"
.PP 
.SS "void sc::IntegrationWeight::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\&. 
.PP
Reimplemented from \fBsc::SavableState\fP\&.
.PP
Reimplemented in \fBsc::BeckeIntegrationWeight\fP\&.
.SS "virtual double sc::IntegrationWeight::w (int center, \fBSCVector3\fP & point, double * grad_w = \fC0\fP)\fC [pure virtual]\fP"

.PP
Computes the weight for a given center at a given point in space\&. Derivatives of the weigth with respect to nuclear coordinates are optionally returned in grad_w\&. This must be called after init, but before done\&. It must also be thread-safe\&. 
.PP
Implemented in \fBsc::BeckeIntegrationWeight\fP\&.

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