MADNESS
0.10.1
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interface class to the PCMSolver library More...
#include <pcm.h>
Public Member Functions | |
PCM ()=default | |
default ctor More... | |
PCM (World &world, const Molecule &mol, const std::string pcm_data, const bool verbose) | |
constructor for the interface to PCM More... | |
double | compute_pcm_energy () const |
compute the PCM energy based on the most recent call of compute_pcm_potential More... | |
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 More... | |
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 More... | |
Private Attributes | |
std::string | asc_lbl |
file name for the total (nuclear + electronic) apparent surface charge More... | |
Tensor< double > | charges |
nuclear charges of the molecule, needs to be memory controlled by the PCM class More... | |
Tensor< double > | coordinates |
molecular coordinates, needs to be memory controlled by the PCM class More... | |
std::string | mep_lbl |
file name for the total (nuclear + electronic) molecular electronic potential More... | |
Tensor< int > | symmetry_info |
symmetry info for PCM, needs to be memory controlled by the PCM class More... | |
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
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default |
default ctor
madness::PCM::PCM | ( | World & | world, |
const Molecule & | mol, | ||
const std::string | pcm_data, | ||
const bool | verbose | ||
) |
constructor for the interface to PCM
[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.
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().
real_function_3d madness::PCM::compute_pcm_potential | ( | const real_function_3d & | coulomb_potential, |
const bool | dynamic = false |
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) | const |
compute the potential induced by the surrounding solvent
[in] | coulomb_potential | the (positive) potential caused by the electron density |
[in] | dynamic | compute the contribution to a response kernel |
References MADNESS_EXCEPTION.
Referenced by madness::Nemo::compute_nemo_potentials(), madness::Nemo::make_fock_operator(), and madness::SCF::solve().
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private |
compute the molecular electrostatic potential from the nuclei
References MADNESS_EXCEPTION.
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private |
file name for the total (nuclear + electronic) apparent surface charge
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private |
nuclear charges of the molecule, needs to be memory controlled by the PCM class
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private |
molecular coordinates, needs to be memory controlled by the PCM class
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private |
file name for the total (nuclear + electronic) molecular electronic potential
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private |