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

Include dependency graph for cosmo_kernel.h:

This graph shows which files directly or indirectly include this file:

Classes
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\|.

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)
	Frozen-cavity analytical gradient of the polarisation energy with respect to atomic positions:

Classes

Namespaces