sc::BEMSolventH Class Reference

WARNING: The BEMSolventH class is not thoroughly tested. More...

#include <solvent.h>

Inheritance diagram for sc::BEMSolventH:

[legend]Collaboration diagram for sc::BEMSolventH:

[legend]List of all members.

Public Member Functions
	BEMSolventH (StateIn &)
	BEMSolventH (const Ref< KeyVal > &)
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
void	init (const Ref< Wavefunction > &)
	Sets the current Wavefunction.
void	accum (const RefSymmSCMatrix &h)
	Sum the contribution from this object into h.
void	done ()
	Should be called after we are finished with this AccumH.
void	print_summary ()
	Print information about the contribution.
double	e ()
	Returns the scalar contribution to the energy.

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Detailed Description

WARNING: The BEMSolventH class is not thoroughly tested.

It should only be used by developers wishing to test or fix it.

This specialization of AccumH computes the contribution to the energy one body Hamiltonian from a solvent using a polarizable continuum model.

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Member Function Documentation

void sc::BEMSolventH::save_data_state

(

StateOut &

)

[virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::AccumH.

void sc::BEMSolventH::init

(

const Ref< Wavefunction > &

)

[virtual]

Sets the current Wavefunction.

This is needed if the contribution depends on the current Wavefunction. This would override a Wavefunction givin in the KeyVal CTOR.

Reimplemented from sc::AccumH.

void sc::BEMSolventH::accum

(

const RefSymmSCMatrix &

h

)

[virtual]

Sum the contribution from this object into h.

Implements sc::AccumH.

void sc::BEMSolventH::done

(

)

[virtual]

Should be called after we are finished with this AccumH.

The reference to current Wavefunction object will be removed, and accum cannot be called until another init call is made.

Reimplemented from sc::AccumH.

void sc::BEMSolventH::print_summary

(

)

[virtual]

Print information about the contribution.

Reimplemented from sc::AccumH.

double sc::BEMSolventH::e

(

)

[virtual]

Returns the scalar contribution to the energy.

Available only after accum is called.

Reimplemented from sc::AccumH.

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The documentation for this class was generated from the following file:

• solvent.h

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