occ
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#include <nonlocal_correlation.h>
Classes | |
struct | GradientResult |
struct | Parameters |
struct | Result |
Public Types | |
enum class | Kind { VV10 } |
Public Member Functions | |
NonLocalCorrelationFunctional () | |
void | set_parameters (const Parameters ¶ms) |
void | set_integration_grid (const qm::AOBasis &basis, const GridSettings &settings={ 110, 50, 50, 1e-7, false}) |
Result | operator() (const qm::AOBasis &, const qm::MolecularOrbitals &) |
GradientResult | compute_gradient (const qm::AOBasis &, const qm::MolecularOrbitals &) const |
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strong |
occ::dft::NonLocalCorrelationFunctional::NonLocalCorrelationFunctional | ( | ) |
GradientResult occ::dft::NonLocalCorrelationFunctional::compute_gradient | ( | const qm::AOBasis & | , |
const qm::MolecularOrbitals & | |||
) | const |
Result occ::dft::NonLocalCorrelationFunctional::operator() | ( | const qm::AOBasis & | , |
const qm::MolecularOrbitals & | |||
) |
void occ::dft::NonLocalCorrelationFunctional::set_integration_grid | ( | const qm::AOBasis & | basis, |
const GridSettings & | settings = { 110, 50, 50, 1e-7, false} |
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) |
void occ::dft::NonLocalCorrelationFunctional::set_parameters | ( | const Parameters & | params | ) |