madness::PCM Class Reference

interface class to the PCMSolver library More...

#include <pcm.h>

Collaboration diagram for madness::PCM:

Public Member Functions
	PCM ()=default
	default ctor
	PCM (World &world, const Molecule &mol, const std::string pcm_data, const bool verbose)
	constructor for the interface to PCM
double	compute_pcm_energy () const
	compute the PCM energy based on the most recent call of compute_pcm_potential
real_function_3d	compute_pcm_potential (const real_function_3d &coulomb_potential, const bool dynamic=false) const
	compute the potential induced by the surrounding solvent

Private Member Functions
Tensor< double >	nuclear_mep (int nr_nuclei, const Tensor< double > &charges, const Tensor< double > &coordinates, const int grid_size, const Tensor< double > &grid) const
	compute the molecular electrostatic potential from the nuclei

Private Attributes
std::string	asc_lbl
	file name for the total (nuclear + electronic) apparent surface charge
Tensor< double >	charges
	nuclear charges of the molecule, needs to be memory controlled by the PCM class
Tensor< double >	coordinates
	molecular coordinates, needs to be memory controlled by the PCM class
std::string	mep_lbl
	file name for the total (nuclear + electronic) molecular electronic potential
Tensor< int >	symmetry_info
	symmetry info for PCM, needs to be memory controlled by the PCM class

Detailed Description

interface class to the PCMSolver library

PCMSolver, an API for the Polarizable Continuum Model electrostatic problem. Main authors: R. Di Remigio, L. Frediani, K. Mozgawa

Constructor & Destructor Documentation

PCM() [1/2]

madness::PCM::PCM ( )

default

default ctor

PCM() [2/2]

madness::PCM::PCM	(	World &	world,
		const Molecule &	mol,
		const std::string	pcm_data,
		const bool	verbose
	)

constructor for the interface to PCM

Parameters

[in]	world	the world
[in]	mol	the molecule (coordinates and charges of the nuclei)
[in]	pcm_data	pcm input data as read from the input file
[in]	verbose	print the PCM header

References MADNESS_EXCEPTION.

Member Function Documentation

compute_pcm_energy()

double madness::PCM::compute_pcm_energy

(

)

const

compute the PCM energy based on the most recent call of compute_pcm_potential

References MADNESS_EXCEPTION.

Referenced by madness::Nemo::compute_energy_regularized(), and madness::SCF::solve().

compute_pcm_potential()

real_function_3d madness::PCM::compute_pcm_potential	(	const real_function_3d &	coulomb_potential,
		const bool	dynamic = false
	)		const

compute the potential induced by the surrounding solvent

Parameters

[in]	coulomb_potential	the (positive) potential caused by the electron density
[in]	dynamic	compute the contribution to a response kernel

Returns

the pcm potential with correct sign: J - K + V_nuc + V_pcm

References MADNESS_EXCEPTION.

Referenced by madness::Nemo::compute_nemo_potentials(), madness::Nemo::make_fock_operator(), and madness::SCF::solve().

nuclear_mep()

Tensor< double > madness::PCM::nuclear_mep ( int  nr_nuclei, const Tensor< double > &  charges, const Tensor< double > &  coordinates, const int  grid_size, const Tensor< double > &  grid  ) const

private

compute the molecular electrostatic potential from the nuclei

References MADNESS_EXCEPTION.

Member Data Documentation

asc_lbl

std::string madness::PCM::asc_lbl

private

file name for the total (nuclear + electronic) apparent surface charge

charges

Tensor<double> madness::PCM::charges

private

nuclear charges of the molecule, needs to be memory controlled by the PCM class

coordinates

Tensor<double> madness::PCM::coordinates

private

molecular coordinates, needs to be memory controlled by the PCM class

mep_lbl

std::string madness::PCM::mep_lbl

private

file name for the total (nuclear + electronic) molecular electronic potential

symmetry_info

Tensor<int> madness::PCM::symmetry_info

private

symmetry info for PCM, needs to be memory controlled by the PCM class

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

• pcm.h
• pcm.cc