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Fixes for Hubbard U+V non magnetic case #788

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merged 6 commits into from
Nov 28, 2022
Merged

Fixes for Hubbard U+V non magnetic case #788

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4693d18
Add mixing factor 2 in Hubbard U one-electron contribution
mtaillefumier Nov 24, 2022
3eb0303
Fix missing PROFILER_STOP call
mtaillefumier Nov 24, 2022
a60bd59
Small fixes
mtaillefumier Nov 24, 2022
10d56c6
One more factor 2.0 too much
mtaillefumier Nov 25, 2022
1805389
Add two more tests for testing the Dudarev and generalized version of…
mtaillefumier Nov 28, 2022
734a71e
Formatting
mtaillefumier Nov 28, 2022
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Add mixing factor 2 in Hubbard U one-electron contribution
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@mtaillefumier
mtaillefumier committed Nov 25, 2022
commit 4693d18fc03042870347feb7047338e99a84efcd
9 changes: 4 additions & 5 deletions src/dft/energy.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -165,16 +165,15 @@ total_energy(Simulation_context const& ctx, K_point_set const& kset, Density con

case electronic_structure_method_t::pseudopotential: {
tot_en = (kset.valence_eval_sum() - energy_vxc(density, potential) - energy_bxc(density, potential) -
potential.PAW_one_elec_energy(density)) -
potential.PAW_one_elec_energy(density) - one_electron_energy_hubbard(density, potential)) -
0.5 * energy_vha(potential) + energy_exc(density, potential) + potential.PAW_total_energy() +
ewald_energy + kset.entropy_sum();
break;
}
}

if (ctx.hubbard_correction()) {
tot_en += ::sirius::energy(density.occupation_matrix());
tot_en -= ::sirius::one_electron_energy_hubbard(density, potential);
tot_en += ::sirius::hubbard_energy(density);
}

return tot_en;
Expand All @@ -194,7 +193,7 @@ double
one_electron_energy(Density const& density, Potential const& potential)
{
return energy_vha(potential) + energy_vxc(density, potential) + energy_bxc(density, potential) +
potential.PAW_one_elec_energy(density) + one_electron_energy_hubbard(density, potential);
potential.PAW_one_elec_energy(density) + one_electron_energy_hubbard(density, potential);
}

double
Expand All @@ -213,7 +212,7 @@ energy_potential(Density const& density, Potential const& potential)
double e =
energy_veff(density, potential) + energy_bxc(density, potential) + potential.PAW_one_elec_energy(density);
if (potential.ctx().hubbard_correction()) {
e += ::sirius::energy(density.occupation_matrix());
e += ::sirius::hubbard_energy(density);
}
return e;
}
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7 changes: 7 additions & 0 deletions src/hubbard/hubbard_potential_energy.cpp
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Expand Up @@ -188,6 +188,9 @@ calculate_energy_collinear_nonlocal(Simulation_context const& ctx__, const int i
}
}

if (ctx__.num_spins() == 1) {
hubbard_energy *= 2.0;
}
return -0.5 * hubbard_energy;
}

Expand Down Expand Up @@ -631,6 +634,10 @@ one_electron_energy_hubbard(Hubbard_matrix const& om__, Hubbard_matrix const& pm
}
}
}

if (ctx.num_spins() == 1) {
tmp *= 2.0;
}
return std::real(tmp);
}
return 0.0;
Expand Down