cosmo_kernel.h File Reference

#include <Eigen/LU>
#include <array>
#include <occ/core/linear_algebra.h>

Include dependency graph for cosmo_kernel.h:

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Classes
struct	occ::scrf::detail::MultipoleKernel
	Geometric factors of the atom-centred multipole expansion evaluated at a displacement d = r_cavity − R_atom: More...
struct	occ::scrf::detail::MultipoleDamping
	Short-range damping of the dipole and quadrupole kernels, f_n(d) = 1/(1 + 6·(rco/d)^kdmp_n), applied to t1 with n = 3 and to t2 with n = 5. More...
struct	occ::scrf::detail::CosmoResponse
	Pre-solved CPCM/COSMO response operator on a cavity, driven by atom- centred point-charge sources. More...

Namespaces
namespace	occ
namespace	occ::scrf
namespace	occ::scrf::detail
	Self-consistent reaction-field (SCRF) primitives shared between the HF/DFT-side occ::solvent::COSMO driver and the xTB-side CPCM-X / SMD implicit-solvation models.

Functions
Mat	occ::scrf::detail::build_cosmo_A (const Mat3N &cavity_points, const Vec &cavity_areas)
	Build the dense COSMO A matrix on a discretised cavity: A(i, j) = 1/|r_i − r_j|, off-diagonal A(i, i) = 1.07·√(4π/S_i) ≈ 3.793051240937804 / √S_i cavity_points is 3 × ncav (Bohr), cavity_areas is ncav (Bohr²).
Mat	occ::scrf::detail::build_atom_cavity_coulomb (const Mat3N &cavity_points, const Mat3N &atom_positions)
	Build the atom↔cavity Coulomb operator B(i, a) = 1/|r_i − R_a|.
MultipoleKernel	occ::scrf::detail::multipole_kernel (const Vec3 &d, MultipoleDamping damping={})
Vec3	occ::scrf::detail::multipole_kernel_gradient (const Vec3 &d, double q, const Vec3 &mu, const double *theta, MultipoleDamping damping={})
	∂φ/∂d for one atom's moments, the gradient counterpart of multipole_kernel.
CosmoResponse	occ::scrf::detail::build_cosmo_response (const Mat3N &atom_positions_bohr, const Mat3N &cavity_points, const Vec &cavity_areas, double epsilon, double x)
	Build the pre-solved response.
Mat3N	occ::scrf::detail::cosmo_gradient_frozen (const Mat3N &atom_positions_bohr, const Mat3N &cavity_points, const Vec &cavity_areas, const IVec &cavity_atom_index, const Vec &atom_charges, const Vec &sigma, double f_epsilon, const Vec &atom_radii_bohr=Vec(), double smoothing_width_bohr=0.0, const Mat3N &atom_dipoles=Mat3N(), const Mat &atom_quadrupoles=Mat(), const Vec &damping_rco_bohr=Vec(), double kdmp3=3.0, double kdmp5=4.0)
	Frozen-cavity analytical gradient of the polarisation energy with respect to atomic positions: