occ
Loading...
Searching...
No Matches
reaction_field.h File Reference
#include <Eigen/LU>
#include <occ/core/linear_algebra.h>
#include <occ/scrf/cosmo_kernel.h>
#include <occ/scrf/surfaces.h>
#include <occ/solvent/parameters.h>
#include <occ/solvent/surface.h>
#include <optional>
#include <string>
Include dependency graph for reaction_field.h:
This graph shows which files directly or indirectly include this file:

Classes

struct  occ::scrf::Options
 Construction options for ReactionFieldEngine. More...
class  occ::scrf::ReactionFieldEngine
 Self-consistent reaction-field engine — owns the cavity, the COSMO/CPCM pre-factored response, and (optionally) the SMD CDS cavity. More...
struct  occ::scrf::ReactionFieldEngine::EsDerivatives
 Fixed-σ second-derivative pieces of E_es for the same split of φ, from which the caller assembles. More...

Namespaces

namespace  occ
namespace  occ::scrf