PCMSolver
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PCMSolver Users’ Manual
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References
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Index
A
|
C
|
D
|
E
|
G
|
H
|
I
|
M
|
N
|
P
|
R
|
S
|
T
|
U
|
W
A
Area
Atoms
C
Center
cnpy (C++ type)
cnpy::custom (C++ type)
cnpy::custom::npy_load (C++ function)
cnpy::custom::npy_save (C++ function)
cnpy::custom::npy_to_eigen (C++ function)
cnpy::custom::npz_save (C++ function)
CODATA
Correction
D
Der
DiagonalIntegrator
DiagonalScaling
Dipoles
E
Eps
Eps1
Eps2
EpsDyn
EpsDyn1
EpsDyn2
G
Geometry
H
HostWriter (C++ type)
I
InterfaceOrigin
M
MatrixSymm
MaxL
MinRadius
Mode
Monopoles
N
Nonequilibrium
NonPolarizable
NpzFile
P
pcm (C++ type)
pcm::bi_operators::Collocation (C++ class)
pcm::bi_operators::Collocation::computeD_impl (C++ function)
pcm::bi_operators::Collocation::computeS_impl (C++ function)
pcm::bi_operators::Collocation::factor_ (C++ member)
pcm::bi_operators::Numerical (C++ class)
pcm::bi_operators::Numerical::computeD_impl (C++ function)
pcm::bi_operators::Numerical::computeS_impl (C++ function)
pcm::bi_operators::Purisima (C++ class)
pcm::bi_operators::Purisima::computeD_impl (C++ function)
pcm::bi_operators::Purisima::computeS_impl (C++ function)
pcm::bi_operators::Purisima::factor_ (C++ member)
pcm::cavity::GePolCavity (C++ class)
pcm::cavity::GePolCavity::build (C++ function)
pcm::cavity::GePolCavity::makeCavity (C++ function)
pcm::cavity::GePolCavity::writeOFF (C++ function)
pcm::cavity::RestartCavity (C++ class)
pcm::cavity::RestartCavity::makeCavity (C++ function)
pcm::dielectric_profile::Anisotropic (C++ class)
pcm::dielectric_profile::Anisotropic::Anisotropic (C++ function)
pcm::dielectric_profile::Anisotropic::build (C++ function)
pcm::dielectric_profile::Anisotropic::detEps_ (C++ member)
pcm::dielectric_profile::Anisotropic::epsilon_ (C++ member)
pcm::dielectric_profile::Anisotropic::epsilonInv_ (C++ member)
pcm::dielectric_profile::Anisotropic::epsilonLab_ (C++ member)
pcm::dielectric_profile::Anisotropic::eulerAngles_ (C++ member)
pcm::dielectric_profile::Anisotropic::R_ (C++ member)
pcm::dielectric_profile::OneLayerErf (C++ class)
pcm::dielectric_profile::OneLayerErf::center_ (C++ member)
pcm::dielectric_profile::OneLayerErf::derivative (C++ function)
pcm::dielectric_profile::OneLayerErf::domain_ (C++ member)
pcm::dielectric_profile::OneLayerErf::epsilon1_ (C++ member)
pcm::dielectric_profile::OneLayerErf::epsilon2_ (C++ member)
pcm::dielectric_profile::OneLayerErf::operator() (C++ function)
pcm::dielectric_profile::OneLayerErf::value (C++ function)
pcm::dielectric_profile::OneLayerErf::width_ (C++ member)
pcm::dielectric_profile::OneLayerLog (C++ class)
pcm::dielectric_profile::OneLayerLog::center_ (C++ member)
pcm::dielectric_profile::OneLayerLog::derivative (C++ function)
pcm::dielectric_profile::OneLayerLog::domain_ (C++ member)
pcm::dielectric_profile::OneLayerLog::epsilon1_ (C++ member)
pcm::dielectric_profile::OneLayerLog::epsilon2_ (C++ member)
pcm::dielectric_profile::OneLayerLog::operator() (C++ function)
pcm::dielectric_profile::OneLayerLog::value (C++ function)
pcm::dielectric_profile::OneLayerLog::width_ (C++ member)
pcm::dielectric_profile::OneLayerTanh (C++ class)
pcm::dielectric_profile::OneLayerTanh::center_ (C++ member)
pcm::dielectric_profile::OneLayerTanh::derivative (C++ function)
pcm::dielectric_profile::OneLayerTanh::domain_ (C++ member)
pcm::dielectric_profile::OneLayerTanh::epsilon1_ (C++ member)
pcm::dielectric_profile::OneLayerTanh::epsilon2_ (C++ member)
pcm::dielectric_profile::OneLayerTanh::operator() (C++ function)
pcm::dielectric_profile::OneLayerTanh::value (C++ function)
pcm::dielectric_profile::OneLayerTanh::width_ (C++ member)
pcm::dielectric_profile::Sharp (C++ struct)
pcm::dielectric_profile::Uniform (C++ struct)
pcm::dielectric_profile::Yukawa (C++ struct)
pcm::green::AnisotropicLiquid (C++ class)
pcm::green::AnisotropicLiquid::AnisotropicLiquid (C++ function)
pcm::green::AnisotropicLiquid::doubleLayer_impl (C++ function)
pcm::green::AnisotropicLiquid::kernelD_impl (C++ function)
pcm::green::AnisotropicLiquid::operator() (C++ function)
pcm::green::AnisotropicLiquid::permittivity (C++ function)
pcm::green::AnisotropicLiquid::singleLayer_impl (C++ function)
pcm::green::GreensFunction (C++ class)
pcm::green::GreensFunction::delta_ (C++ member)
pcm::green::GreensFunction::derivativeProbe (C++ function)
pcm::green::GreensFunction::derivativeSource (C++ function)
pcm::green::GreensFunction::gradientProbe (C++ function)
pcm::green::GreensFunction::gradientSource (C++ function)
pcm::green::GreensFunction::kernelS_impl (C++ function)
pcm::green::GreensFunction::operator() (C++ function)
pcm::green::GreensFunction::profile_ (C++ member)
pcm::green::GreensFunction::uniform (C++ function)
pcm::green::IonicLiquid (C++ class)
pcm::green::IonicLiquid::doubleLayer_impl (C++ function)
pcm::green::IonicLiquid::kernelD_impl (C++ function)
pcm::green::IonicLiquid::operator() (C++ function)
pcm::green::IonicLiquid::permittivity (C++ function)
pcm::green::IonicLiquid::singleLayer_impl (C++ function)
pcm::green::SphericalDiffuse (C++ class)
pcm::green::SphericalDiffuse::coefficient_impl (C++ function)
pcm::green::SphericalDiffuse::coefficientCoulomb (C++ function)
pcm::green::SphericalDiffuse::coefficientCoulombDerivative (C++ function)
pcm::green::SphericalDiffuse::Coulomb (C++ function)
pcm::green::SphericalDiffuse::CoulombDerivative (C++ function)
pcm::green::SphericalDiffuse::doubleLayer_impl (C++ function)
pcm::green::SphericalDiffuse::epsilon (C++ function)
pcm::green::SphericalDiffuse::imagePotential (C++ function)
pcm::green::SphericalDiffuse::imagePotentialComponent_impl (C++ function)
pcm::green::SphericalDiffuse::imagePotentialDerivative (C++ function)
pcm::green::SphericalDiffuse::initSphericalDiffuse (C++ function)
pcm::green::SphericalDiffuse::kernelD_impl (C++ function)
pcm::green::SphericalDiffuse::maxLC_ (C++ member)
pcm::green::SphericalDiffuse::maxLGreen_ (C++ member)
pcm::green::SphericalDiffuse::omega_ (C++ member)
pcm::green::SphericalDiffuse::omegaC_ (C++ member)
pcm::green::SphericalDiffuse::operator() (C++ function)
pcm::green::SphericalDiffuse::origin_ (C++ member)
pcm::green::SphericalDiffuse::permittivity (C++ function)
pcm::green::SphericalDiffuse::singleLayer_impl (C++ function)
pcm::green::SphericalDiffuse::SphericalDiffuse (C++ function)
pcm::green::SphericalDiffuse::zeta_ (C++ member)
pcm::green::SphericalDiffuse::zetaC_ (C++ member)
pcm::green::UniformDielectric (C++ class)
pcm::green::UniformDielectric::doubleLayer_impl (C++ function)
pcm::green::UniformDielectric::kernelD_impl (C++ function)
pcm::green::UniformDielectric::operator() (C++ function)
pcm::green::UniformDielectric::permittivity (C++ function)
pcm::green::UniformDielectric::singleLayer_impl (C++ function)
pcm::green::Vacuum (C++ class)
pcm::green::Vacuum::doubleLayer_impl (C++ function)
pcm::green::Vacuum::kernelD_impl (C++ function)
pcm::green::Vacuum::operator() (C++ function)
pcm::green::Vacuum::permittivity (C++ function)
pcm::green::Vacuum::singleLayer_impl (C++ function)
pcm::IBoundaryIntegralOperator (C++ class)
pcm::IBoundaryIntegralOperator::computeD (C++ function)
pcm::IBoundaryIntegralOperator::computeD_impl (C++ function)
pcm::IBoundaryIntegralOperator::computeS (C++ function)
pcm::IBoundaryIntegralOperator::computeS_impl (C++ function)
pcm::ICavity (C++ class)
pcm::ICavity::built (C++ member)
pcm::ICavity::elementArea_ (C++ member)
pcm::ICavity::elementCenter_ (C++ member)
pcm::ICavity::elementNormal_ (C++ member)
pcm::ICavity::elementRadius_ (C++ member)
pcm::ICavity::elements_ (C++ member)
pcm::ICavity::elementSphereCenter_ (C++ member)
pcm::ICavity::ICavity (C++ function)
,
[1]
,
[2]
,
[3]
pcm::ICavity::loadCavity (C++ function)
pcm::ICavity::makeCavity (C++ function)
pcm::ICavity::molecule_ (C++ member)
pcm::ICavity::nElements_ (C++ member)
pcm::ICavity::nIrrElements_ (C++ member)
pcm::ICavity::nSpheres_ (C++ member)
pcm::ICavity::pointGroup_ (C++ member)
pcm::ICavity::saveCavity (C++ function)
pcm::ICavity::sphereCenter_ (C++ member)
pcm::ICavity::sphereRadius_ (C++ member)
pcm::ICavity::spheres_ (C++ member)
pcm::IGreensFunction (C++ class)
pcm::IGreensFunction::doubleLayer (C++ function)
pcm::IGreensFunction::doubleLayer_impl (C++ function)
pcm::IGreensFunction::kernelD (C++ function)
pcm::IGreensFunction::kernelD_impl (C++ function)
pcm::IGreensFunction::kernelS (C++ function)
pcm::IGreensFunction::kernelS_impl (C++ function)
pcm::IGreensFunction::permittivity (C++ function)
pcm::IGreensFunction::singleLayer (C++ function)
pcm::IGreensFunction::singleLayer_impl (C++ function)
pcm::IGreensFunction::uniform (C++ function)
pcm::Input (C++ class)
pcm::Input::area_ (C++ member)
pcm::Input::atoms_ (C++ member)
pcm::Input::cavFilename_ (C++ member)
pcm::Input::cavityParams (C++ function)
pcm::Input::cavityType_ (C++ member)
pcm::Input::center_ (C++ member)
pcm::Input::CODATAyear_ (C++ member)
pcm::Input::correction_ (C++ member)
pcm::Input::epsilonDynamic1_ (C++ member)
pcm::Input::epsilonDynamic2_ (C++ member)
pcm::Input::epsilonDynamicOutside_ (C++ member)
pcm::Input::epsilonInside_ (C++ member)
pcm::Input::epsilonStatic1_ (C++ member)
pcm::Input::epsilonStatic2_ (C++ member)
pcm::Input::epsilonStaticOutside_ (C++ member)
pcm::Input::fragments_ (C++ member)
pcm::Input::geometry_ (C++ member)
pcm::Input::greenInsideType_ (C++ member)
pcm::Input::greenOutsideType_ (C++ member)
pcm::Input::hasSolvent_ (C++ member)
pcm::Input::hermitivitize_ (C++ member)
pcm::Input::Input (C++ function)
,
[1]
,
[2]
pcm::Input::integratorScaling_ (C++ member)
pcm::Input::integratorType_ (C++ member)
pcm::Input::isDynamic_ (C++ member)
pcm::Input::isFQ_ (C++ member)
pcm::Input::isNonPolarizable_ (C++ member)
pcm::Input::maxL_ (C++ member)
pcm::Input::MEPfromChargeDist_ (C++ member)
pcm::Input::MEPfromMolecule_ (C++ member)
pcm::Input::minimalRadius_ (C++ member)
pcm::Input::mode_ (C++ member)
pcm::Input::molecule (C++ function)
pcm::Input::molecule_ (C++ member)
pcm::Input::multipoles_ (C++ member)
pcm::Input::operator<< (C++ function)
pcm::Input::origin_ (C++ member)
pcm::Input::probeRadius_ (C++ member)
pcm::Input::providedBy (C++ function)
pcm::Input::providedBy_ (C++ member)
pcm::Input::radii_ (C++ member)
pcm::Input::radiiSet_ (C++ member)
pcm::Input::radiiSetName_ (C++ member)
pcm::Input::reader (C++ function)
pcm::Input::scaling (C++ function)
pcm::Input::scaling_ (C++ member)
pcm::Input::semanticCheck (C++ function)
pcm::Input::solvent (C++ function)
pcm::Input::solvent_ (C++ member)
pcm::Input::solverType_ (C++ member)
pcm::Input::spheres_ (C++ member)
pcm::Input::units (C++ function)
pcm::Input::units_ (C++ member)
pcm::Input::width_ (C++ member)
pcm::ISolver (C++ class)
pcm::ISolver::buildSystemMatrix (C++ function)
pcm::ISolver::buildSystemMatrix_impl (C++ function)
pcm::ISolver::built_ (C++ member)
pcm::ISolver::computeCharge (C++ function)
pcm::ISolver::computeCharge_impl (C++ function)
pcm::ISolver::isotropic_ (C++ member)
pcm::Meddle (C++ class)
pcm::Meddle::cavity_ (C++ member)
pcm::Meddle::computeASC (C++ function)
pcm::Meddle::computePolarizationEnergy (C++ function)
pcm::Meddle::computeResponseASC (C++ function)
pcm::Meddle::CTORBody (C++ function)
pcm::Meddle::FQ_ (C++ member)
pcm::Meddle::functions_ (C++ member)
pcm::Meddle::GaussCheck (C++ function)
pcm::Meddle::getAreas (C++ function)
pcm::Meddle::getASCDipole (C++ function)
pcm::Meddle::getCavitySize (C++ function)
pcm::Meddle::getCenter (C++ function)
pcm::Meddle::getCenters (C++ function)
,
[1]
pcm::Meddle::getIrreducibleCavitySize (C++ function)
pcm::Meddle::getSurfaceFunction (C++ function)
pcm::Meddle::hasDynamic_ (C++ member)
pcm::Meddle::hasFQ_ (C++ member)
pcm::Meddle::host_input_ (C++ member)
pcm::Meddle::hostWriter_ (C++ member)
pcm::Meddle::infoStream_ (C++ member)
pcm::Meddle::initCavity (C++ function)
pcm::Meddle::initDynamicSolver (C++ function)
pcm::Meddle::initInput (C++ function)
pcm::Meddle::initMMFQ (C++ function)
pcm::Meddle::initStaticSolver (C++ function)
pcm::Meddle::input_ (C++ member)
pcm::Meddle::K_0_ (C++ member)
pcm::Meddle::K_d_ (C++ member)
pcm::Meddle::loadSurfaceFunction (C++ function)
pcm::Meddle::Meddle (C++ function)
,
[1]
,
[2]
,
[3]
,
[4]
pcm::Meddle::mediumInfo (C++ function)
pcm::Meddle::molecule (C++ function)
pcm::Meddle::printCitation (C++ function)
pcm::Meddle::Printer (C++ struct)
pcm::Meddle::printInfo (C++ function)
pcm::Meddle::printSurfaceFunction (C++ function)
pcm::Meddle::saveSurfaceFunction (C++ function)
pcm::Meddle::saveSurfaceFunctions (C++ function)
pcm::Meddle::setSurfaceFunction (C++ function)
pcm::Meddle::size_ (C++ member)
pcm::Meddle::writeTimings (C++ function)
pcm::Molecule (C++ class)
pcm::Molecule::atoms_ (C++ member)
pcm::Molecule::charges_ (C++ member)
pcm::Molecule::geometry_ (C++ member)
pcm::Molecule::masses_ (C++ member)
pcm::Molecule::Molecule (C++ function)
,
[1]
,
[2]
,
[3]
,
[4]
,
[5]
pcm::Molecule::moveToCOM (C++ function)
pcm::Molecule::moveToPAF (C++ function)
pcm::Molecule::nAtoms_ (C++ member)
pcm::Molecule::operator= (C++ function)
pcm::Molecule::pointGroup_ (C++ member)
pcm::Molecule::rotate (C++ function)
pcm::Molecule::rotor_ (C++ member)
pcm::Molecule::spheres_ (C++ member)
pcm::Molecule::translate (C++ function)
pcm::solver::CPCMSolver (C++ class)
pcm::solver::CPCMSolver::blockS_ (C++ member)
pcm::solver::CPCMSolver::buildSystemMatrix_impl (C++ function)
pcm::solver::CPCMSolver::computeCharge_impl (C++ function)
pcm::solver::CPCMSolver::correction_ (C++ member)
pcm::solver::CPCMSolver::CPCMSolver (C++ function)
pcm::solver::CPCMSolver::hermitivitize_ (C++ member)
pcm::solver::CPCMSolver::S_ (C++ member)
pcm::solver::IEFSolver (C++ class)
pcm::solver::IEFSolver::blockRinfinity_ (C++ member)
pcm::solver::IEFSolver::blockTepsilon_ (C++ member)
pcm::solver::IEFSolver::buildAnisotropicMatrix (C++ function)
pcm::solver::IEFSolver::buildIsotropicMatrix (C++ function)
pcm::solver::IEFSolver::buildSystemMatrix_impl (C++ function)
pcm::solver::IEFSolver::computeCharge_impl (C++ function)
pcm::solver::IEFSolver::hermitivitize_ (C++ member)
pcm::solver::IEFSolver::IEFSolver (C++ function)
pcm::solver::IEFSolver::Rinfinity_ (C++ member)
pcm::solver::IEFSolver::Tepsilon_ (C++ member)
pcm::utils (C++ type)
pcm::utils::Atom (C++ struct)
pcm::utils::Atom::charge (C++ member)
pcm::utils::Atom::element (C++ member)
pcm::utils::Atom::mass (C++ member)
pcm::utils::Atom::position (C++ member)
pcm::utils::Atom::radius (C++ member)
pcm::utils::Atom::radiusScaling (C++ member)
pcm::utils::Atom::symbol (C++ member)
pcm::utils::ChargeDistribution (C++ struct)
pcm::utils::ChargeDistribution::dipoles (C++ member)
pcm::utils::ChargeDistribution::dipolesSites (C++ member)
pcm::utils::ChargeDistribution::FQChi (C++ member)
pcm::utils::ChargeDistribution::FQEta (C++ member)
pcm::utils::ChargeDistribution::FQSites (C++ member)
pcm::utils::ChargeDistribution::monopoles (C++ member)
pcm::utils::ChargeDistribution::monopolesSites (C++ member)
pcm::utils::eulerRotation (C++ function)
pcm::utils::hermitivitize (C++ function)
pcm::utils::isZero (C++ function)
pcm::utils::linearInterpolation (C++ function)
pcm::utils::numericalZero (C++ function)
pcm::utils::parity (C++ function)
,
[1]
pcm::utils::print_eigen_matrix (C++ function)
pcm::utils::prune_vector (C++ function)
pcm::utils::prune_zero_columns (C++ function)
pcm::utils::sign (C++ function)
pcm::utils::Solvent (C++ struct)
pcm::utils::Solvent::epsDynamic (C++ member)
pcm::utils::Solvent::epsStatic (C++ member)
pcm::utils::Solvent::name (C++ member)
pcm::utils::Solvent::probeRadius (C++ member)
pcm::utils::Sphere (C++ struct)
pcm::utils::Sphere::scale (C++ function)
pcm::utils::splineInterpolation (C++ function)
pcm::utils::symmetryBlocking (C++ function)
pcm::utils::symmetryPacking (C++ function)
PCMInput (C++ struct)
PCMInput::area (C++ member)
PCMInput::cavity_type (C++ member)
PCMInput::coarsity (C++ member)
PCMInput::correction (C++ member)
PCMInput::der_order (C++ member)
PCMInput::equation_type (C++ member)
PCMInput::inside_type (C++ member)
PCMInput::min_distance (C++ member)
PCMInput::min_radius (C++ member)
PCMInput::outside_epsilon (C++ member)
PCMInput::outside_type (C++ member)
PCMInput::patch_level (C++ member)
PCMInput::probe_radius (C++ member)
PCMInput::radii_set (C++ member)
PCMInput::restart_name (C++ member)
PCMInput::scaling (C++ member)
PCMInput::solvent (C++ member)
PCMInput::solver_type (C++ member)
pcmsolver_bool_t (C++ type)
pcmsolver_bool_t_DEFINED (C macro)
pcmsolver_citation (C++ function)
pcmsolver_compute_asc (C++ function)
pcmsolver_compute_polarization_energy (C++ function)
pcmsolver_compute_response_asc (C++ function)
pcmsolver_context_t (C++ type)
pcmsolver_delete (C++ function)
PCMSolver_EXPORT (C macro)
pcmsolver_get_areas (C++ function)
pcmsolver_get_asc_dipole (C++ function)
pcmsolver_get_cavity_size (C++ function)
pcmsolver_get_center (C++ function)
pcmsolver_get_centers (C++ function)
pcmsolver_get_irreducible_cavity_size (C++ function)
pcmsolver_get_surface_function (C++ function)
pcmsolver_is_compatible_library (C++ function)
pcmsolver_load_surface_function (C++ function)
pcmsolver_new (C++ function)
pcmsolver_new_read_host (C++ function)
pcmsolver_new_v1112 (C++ function)
pcmsolver_print (C++ function)
pcmsolver_print_surface_function (C++ function)
pcmsolver_reader_t (C++ enum)
pcmsolver_reader_t::PCMSOLVER_READER_HOST (C++ enumerator)
pcmsolver_reader_t::PCMSOLVER_READER_OWN (C++ enumerator)
pcmsolver_refresh (C++ function)
pcmsolver_save_surface_function (C++ function)
pcmsolver_save_surface_functions (C++ function)
pcmsolver_set_bool_option (C++ function)
pcmsolver_set_double_option (C++ function)
pcmsolver_set_int_option (C++ function)
pcmsolver_set_string_option (C++ function)
pcmsolver_set_surface_function (C++ function)
pcmsolver_write_timings (C++ function)
ProbeRadius
Profile
R
Radii
RadiiSet
S
Scaling
Sites
SitesPerFragment
Solvent
SolverType
Spheres
Symmetry (C++ class)
Symmetry::generators_ (C++ member)
Symmetry::nrGenerators_ (C++ member)
Symmetry::nrIrrep_ (C++ member)
T
TIMER_DONE (C macro)
TIMER_OFF (C macro)
TIMER_ON (C macro)
Type
,
[1]
U
Units
W
Width
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