QMCHamiltonians/tests/test_force_ewald.cpp

98   ForceChiesaPBCAA force(ions, elec);
99   force.addionion = false;
100   force.InitMatrix();
103   force.evaluate(elec);
106   REQUIRE(force.forces_IonIon[0][0] == Approx(-0.0228366));
107   REQUIRE(force.forces_IonIon[0][1] == Approx(-0.0228366));
108   REQUIRE(force.forces_IonIon[0][2] == Approx(0.0000000));
109   REQUIRE(force.forces_IonIon[1][0] == Approx(0.0228366));
110   REQUIRE(force.forces_IonIon[1][1] == Approx(0.0228366));
111   REQUIRE(force.forces_IonIon[1][2] == Approx(0.0000000));
114   REQUIRE(force.forces[0][0] == Approx(3.959178977));
115   REQUIRE(force.forces[0][1] == Approx(3.959178977));
116   REQUIRE(force.forces[0][2] == Approx(0.000000000));
117   REQUIRE(force.forces[1][0] == Approx(-0.078308730));
118   REQUIRE(force.forces[1][1] == Approx(-0.078308730));
119   REQUIRE(force.forces[1][2] == Approx(0.000000000));
185   ForceChiesaPBCAA force(ions, elec);
186   force.addionion = false;
187   force.InitMatrix();
191   force.evaluateSR(elec);
192   REQUIRE(force.forces[0][0] == Approx(1.6938118975));
193   REQUIRE(force.forces[0][1] == Approx(1.6938118975));
194   REQUIRE(force.forces[0][2] == Approx(0.000000000));
195   REQUIRE(force.forces[1][0] == Approx(0.000000000));
196   REQUIRE(force.forces[1][1] == Approx(0.000000000));
197   REQUIRE(force.forces[1][2] == Approx(0.000000000));
199   force.forces = 0;
200   force.evaluateLR(elec);
201   REQUIRE(force.forces[0][0] == Approx(2.2653670795));
202   REQUIRE(force.forces[0][1] == Approx(2.2653670795));
203   REQUIRE(force.forces[0][2] == Approx(0.000000000));
204   REQUIRE(force.forces[1][0] == Approx(-0.078308730));
205   REQUIRE(force.forces[1][1] == Approx(-0.078308730));
206   REQUIRE(force.forces[1][2] == Approx(0.000000000));
214 …std::unique_ptr<ForceChiesaPBCAA> clone(dynamic_cast<ForceChiesaPBCAA*>(force.makeClone(elec, psi)…
216   REQUIRE(clone->addionion == force.addionion);
290   ForceChiesaPBCAA force(ions, elec);
291   force.addionion = false;
294   REQUIRE(force.forces_IonIon[0][0] == Approx(-0.37660901));
295   REQUIRE(force.forces_IonIon[0][1] == Approx(-0.02283659));
296   REQUIRE(force.forces_IonIon[0][2] == Approx(0.0000000));
297   REQUIRE(force.forces_IonIon[1][0] == Approx(0.04012282));
298   REQUIRE(force.forces_IonIon[1][1] == Approx(0.066670175));
299   REQUIRE(force.forces_IonIon[1][2] == Approx(0.0000000));
300   REQUIRE(force.forces_IonIon[2][0] == Approx(0.336486185));
301   REQUIRE(force.forces_IonIon[2][1] == Approx(-0.04383358));
302   REQUIRE(force.forces_IonIon[2][2] == Approx(0.0000000));
305   force.InitMatrix();
306   force.evaluate(elec);
308   REQUIRE(force.forces[0][0] == Approx(3.959178977));
309   REQUIRE(force.forces[0][1] == Approx(3.959178977));
310   REQUIRE(force.forces[0][2] == Approx(0.000000000));
311   REQUIRE(force.forces[1][0] == Approx(-0.078308730));
312   REQUIRE(force.forces[1][1] == Approx(-0.078308730));
313   REQUIRE(force.forces[1][2] == Approx(0.000000000));
314   REQUIRE(force.forces[2][0] == Approx(-1.4341388802));
315   REQUIRE(force.forces[2][1] == Approx(0.1379375923));
316   REQUIRE(force.forces[2][2] == Approx(0.000000000));