#include "TestingMolecules.hpp"
#include "UniformDielectric.hpp"
#include "IEFSolver.hpp"
#include "Symmetry.hpp"
/*! \class IEFSolver
* \test \b NH3GePol tests IEFSolver using ammonia and a GePol cavity
*/
TEST_CASE("Test solver for the IEFPCM with NH3 molecule and a GePol cavity", "[solver][iefpcm][iefpcm_gepol-NH3]")
{
Molecule molec = NH3();
double area = 0.4;
double probeRadius = 0.0;
double minRadius = 100.0;
GePolCavity cavity = GePolCavity(molec, area, probeRadius, minRadius);
cavity.saveCavity("nh3.npz");
double permittivity = 78.39;
Vacuum<AD_directional, CollocationIntegrator> gfInside = Vacuum<AD_directional, CollocationIntegrator>();
UniformDielectric<AD_directional, CollocationIntegrator> gfOutside =
UniformDielectric<AD_directional, CollocationIntegrator>(permittivity);
bool symm = true;
IEFSolver solver(symm);
solver.buildSystemMatrix(cavity, gfInside, gfOutside);
double Ncharge = 7.0;
double Hcharge = 1.0;
size_t size = cavity.size();
Eigen::VectorXd fake_mep = computeMEP(molec, cavity.elements());
// The total ASC for a dielectric is -Q*(epsilon-1)/epsilon
#include "Molecule.hpp"
#include "Vacuum.hpp"
#include "UniformDielectric.hpp"
#include "CPCMSolver.hpp"
#include "TestingMolecules.hpp"
/*! \class CPCMSolver
* \test \b C2H4GePolD2h tests CPCMSolver using C2H4 with a GePol cavity in D2h symmetry
*/
TEST_CASE("Test solver for the CPCM and the C2H4 molecule in D2h symmetry", "[cpcm][cpcm_symmetry][cpcm_gepol-C2H4_D2h]")
{
Molecule molec = C2H4();
double area = 0.2 / convertBohr2ToAngstrom2;
double probeRadius = 1.385 / convertBohrToAngstrom;
double minRadius = 100.0 / convertBohrToAngstrom;
GePolCavity cavity = GePolCavity(molec, area, probeRadius, minRadius, "cpcm_d2h_noadd");
double permittivity = 78.39;
Vacuum<AD_directional, CollocationIntegrator> gfInside = Vacuum<AD_directional, CollocationIntegrator>();
UniformDielectric<AD_directional, CollocationIntegrator> gfOutside =
UniformDielectric<AD_directional, CollocationIntegrator>(permittivity);
bool symm = true;
double correction = 0.0;
CPCMSolver solver(symm, correction);
solver.buildSystemMatrix(cavity, gfInside, gfOutside);
double Ccharge = 6.0;
double Hcharge = 1.0;
size_t size = cavity.size();
Eigen::VectorXd fake_mep = computeMEP(molec, cavity.elements());
#include "GePolCavity.hpp"
#include "PhysicalConstants.hpp"
#include "TestingMolecules.hpp"
SCENARIO("GePol cavity for a single sphere in different Abelian point groups", "[gepol][gepol_point_symmetry]")
{
GIVEN("A single sphere")
{
double area = 0.4;
double probeRadius = 0.0;
double minRadius = 100.0;
WHEN("the point group is C1")
{
Molecule point = dummy<0>();
GePolCavity cavity = GePolCavity(point, area, probeRadius, minRadius, "c1");
/*! \class GePolCavity
* \test \b GePolCavityC1Test_size tests GePol cavity size for a point charge in C1 symmetry with added spheres
*/
THEN("the size of the cavity is")
{
int size = 32;
size_t actualSize = cavity.size();
REQUIRE(size == actualSize);
}
/*! \class GePolCavity
* \test \b GePolCavityC1Test_irreducible_size tests GePol cavity irreducible size for a point charge in C1 symmetry with added spheres
*/
AND_THEN("the irreducible size of the cavity is")
{
#include <vector>
#include <cmath>
#include "Config.hpp"
#include <Eigen/Core>
#include "GePolCavity.hpp"
#include "TestingMolecules.hpp"
TEST_CASE("GePol cavity for a single sphere", "[gepol][gepol_point]")
{
double area = 0.4;
Molecule point = dummy<0>();
GePolCavity cavity = GePolCavity(point, area, 0.0, 100.0, "point");
cavity.saveCavity("point.npz");
/*! \class GePolCavity
* \test \b GePolCavityTest_size tests GePol cavity size for a point charge
*/
SECTION("Test size")
{
int size = 32;
size_t actualSize = cavity.size();
REQUIRE(size == actualSize);
}
/*! \class GePolCavity
* \test \b GePolCavityTest_area tests GePol cavity surface area for a point charge
*/