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Fixes for Hubbard U+V non magnetic case #788

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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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2 changes: 2 additions & 0 deletions src/density/occupation_matrix.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -211,6 +211,8 @@ Occupation_matrix::add_k_point_contribution(K_point<T>& kp__)
}
} // ispn
}

PROFILE_STOP("sirius::Occupation_matrix::add_k_point_contribution");
}

template void Occupation_matrix::add_k_point_contribution<double>(K_point<double>& kp__);
Expand Down
18 changes: 5 additions & 13 deletions src/dft/energy.cpp
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Expand Up @@ -40,7 +40,7 @@ ewald_energy(const Simulation_context& ctx, const sddk::Gvec& gvec, const Unit_c

for (int ia = 0; ia < unit_cell.num_atoms(); ia++) {
rho += ctx.gvec_phase_factor(gvec.gvec<sddk::index_domain_t::local>(igloc), ia) *
static_cast<double>(unit_cell.atom(ia).zn());
static_cast<double>(unit_cell.atom(ia).zn());
}

ewald_g += std::pow(std::abs(rho), 2) * std::exp(-g2 / 4 / alpha) / g2;
Expand Down Expand Up @@ -165,18 +165,13 @@ 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();
ewald_energy + kset.entropy_sum() + ::sirius::hubbard_energy(density);
break;
}
}

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

return tot_en;
}

Expand Down Expand Up @@ -210,11 +205,8 @@ one_electron_energy_hubbard(Density const& density, Potential const& potential)
double
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());
}
const double e = energy_veff(density, potential) + energy_bxc(density, potential) +
potential.PAW_one_elec_energy(density) + ::sirius::hubbard_energy(density);
return e;
}

Expand Down
50 changes: 25 additions & 25 deletions src/hubbard/hubbard_potential_energy.cpp
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Expand Up @@ -37,8 +37,8 @@ generate_potential_collinear_nonlocal(Simulation_context const& ctx__, const int
um__.zero();

double v_ij = nl.V() / ha2ev;
int il = nl.l()[0];
int jl = nl.l()[1];
int il = nl.l()[0];
int jl = nl.l()[1];
um__.zero();
// second term of Eq. 2
for (int is = 0; is < ctx__.num_spins(); is++) {
Expand Down Expand Up @@ -142,22 +142,14 @@ generate_potential_collinear_local(Simulation_context const& ctx__, Atom_type co
for (int m1 = 0; m1 < lmax_at; m1++) {

/* dc contribution */
um__(m1, m1, is) += hub_wf.J() * n_updown[is] +
0.5 * (hub_wf.U() - hub_wf.J()) - hub_wf.U() * n_total;
um__(m1, m1, is) += hub_wf.J() * n_updown[is] + 0.5 * (hub_wf.U() - hub_wf.J()) - hub_wf.U() * n_total;

// the u contributions
for (int m2 = 0; m2 < lmax_at; m2++) {
for (int m3 = 0; m3 < lmax_at; m3++) {
for (int m4 = 0; m4 < lmax_at; m4++) {

/* non-magnetic case */
if (ctx__.num_mag_dims() == 0) {
um__(m1, m2, is) += 2.0 * hub_wf.hubbard_matrix(m1, m3, m2, m4) * om__(m3, m4, is);
} else {
/* collinear case */
for (int is2 = 0; is2 < ctx__.num_spins(); is2++) {
um__(m1, m2, is) += hub_wf.hubbard_matrix(m1, m3, m2, m4) * om__(m3, m4, is2);
}
for (int is2 = 0; is2 < ctx__.num_spins(); is2++) {
um__(m1, m2, is) += hub_wf.hubbard_matrix(m1, m3, m2, m4) * om__(m3, m4, is2);
}

um__(m1, m2, is) -= hub_wf.hubbard_matrix(m1, m3, m4, m2) * om__(m3, m4, is);
Expand Down Expand Up @@ -188,6 +180,11 @@ calculate_energy_collinear_nonlocal(Simulation_context const& ctx__, const int i
}
}

// non magnetic case
if (ctx__.num_spins() == 1) {
hubbard_energy *= 2.0;
}

return -0.5 * hubbard_energy;
}

Expand Down Expand Up @@ -248,8 +245,7 @@ calculate_energy_collinear_local(Simulation_context const& ctx__, Atom_type cons
hubbard_energy += sign * hub_wf.beta() * om__(m1, m1, is).real();

for (int m2 = 0; m2 < lmax_at; m2++) {
hubbard_energy +=
0.5 * hub_wf.J0() * (om__(m2, m1, is) * om__(m1, m2, s_opposite)).real();
hubbard_energy += 0.5 * hub_wf.J0() * (om__(m2, m1, is) * om__(m1, m2, s_opposite)).real();
}
}
}
Expand Down Expand Up @@ -289,8 +285,8 @@ calculate_energy_collinear_local(Simulation_context const& ctx__, Atom_type cons
}

hubbard_energy_dc_contribution +=
0.5 * (hub_wf.U() * n_total * (n_total - 1.0) -
hub_wf.J() * n_total * (0.5 * n_total - 1.0) - hub_wf.J() * magnetization * 0.5);
0.5 * (hub_wf.U() * n_total * (n_total - 1.0) - hub_wf.J() * n_total * (0.5 * n_total - 1.0) -
hub_wf.J() * magnetization * 0.5);

/* now hubbard contribution */

Expand Down Expand Up @@ -617,20 +613,24 @@ one_electron_energy_hubbard(Hubbard_matrix const& om__, Hubbard_matrix const& pm

for (int i = 0; i < static_cast<int>(ctx.cfg().hubbard().nonlocal().size()); i++) {
auto nl = ctx.cfg().hubbard().nonlocal(i);
int il = nl.l()[0];
int jl = nl.l()[1];
int il = nl.l()[0];
int jl = nl.l()[1];

const auto &n1 = om__.nonlocal(i);
const auto &n2 = pm__.nonlocal(i);
const auto& n1 = om__.nonlocal(i);
const auto& n2 = pm__.nonlocal(i);

for (int is = 0; is < ctx.num_spins(); is++) {
for (int m2 = 0; m2 < 2 * jl + 1; m2++) {
for (int m1 = 0; m1 < 2 * il + 1; m1++) {
tmp += std::conj(n2(m1, m2, is)) * n1(m1, m2, is);
for (int m2 = 0; m2 < 2 * jl + 1; m2++) {
for (int m1 = 0; m1 < 2 * il + 1; m1++) {
tmp += std::conj(n2(m1, m2, is)) * n1(m1, m2, is);
}
}
}
}
}

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