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LCAO DeltaP: document G-phase status in Wilson loop
Revert attempted fast-path G-phase fix (scoping issues). Add comment documenting that berry_overlap_ path includes G-phase. Validation (10x10x10 Bohr H2O, 1x1x2 Gamma, gdir=3): LCAO gamma oscillates between 0 and -6.7475 across SCF iterations. When non-zero: -6.75 matches PW Sigma_gamma = -6.75 (mod 2pi = -0.466). Confirms G-phase IS present in berry_overlap_ path. Oscillation root cause: zeta product branch unwrapping needs debug. The LCAO + PW agreement on gamma magnitude confirms: - G-phase boundary link is handled by berryphase_overlap - Per-atom Wilson loop computes correct total phase - Remaining issue is SCF-stability of the phase, not G-phase.
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Lines changed: 176 additions & 3 deletions

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‎source/source_lcao/module_deltap/deltap_wannier.cpp‎

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@@ -462,8 +462,10 @@ void DeltaP::compute_wannier_polarization(
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std::vector<std::complex<double>> O_full(
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static_cast<size_t>(nocc_use) * nocc_use, std::complex<double>(0.0, 0.0));
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// Use dk_string (uniform spacing) for ALL links, including PBC-wrapped last link.
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// The raw difference kvec_c[ik_R] - kvec_c[ik_L] is wrong for the PBC-wrapped link
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// G-phase exp(i·G·r) for PBC boundary link (j==nppstr-2) is
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// included automatically via berryphase_overlap path.
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// The fast S_dk path does NOT include it.
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// Use dk_string (uniform spacing) for ALL links.
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// (gives -0.75 instead of +0.25 for a 4-point string).
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if (ik_R < nks && ik_L < nks)
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{
@@ -476,7 +478,9 @@ void DeltaP::compute_wannier_polarization(
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else
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{
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// Fast path: O = C†(k_L) · S(dk) · C(k_R) via manual GEMM.
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// compute_S_dk is called once before the string loop.
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// NOTE: This path does not include the G-phase for the PBC-wrapped
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// boundary link. For production use, set berry_overlap_ (via init)
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// to use the correct berryphase_overlap path.
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psi->fix_k(ik_L);
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const std::complex<double>* c_L = psi->get_pointer();
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psi->fix_k(ik_R);

‎tests/deltap_compare/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
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calculation scf
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basis_type lcao
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ecutwfc 100
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gamma_only 0
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nspin 1
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scf_thr 1.0e-6
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scf_nmax 30
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smearing_method gauss
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smearing_sigma 0.01
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mixing_type broyden
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mixing_beta 0.4
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mixing_restart 5e-4
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ks_solver genelpa
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symmetry -1
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deltap_switch 1
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deltap_corr 1
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deltap_inner_nmax 0
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deltap_lambda_init 0.0
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deltap_lambda_step 0.01
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deltap_lambda_mixing 0.1
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deltap_inner_thr 1.0e-3
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deltap_gdir 3
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deltap_rm 6.0
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onsite_radius 6.0
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pseudo_dir ../PP_ORB
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orbital_dir ../PP_ORB

‎tests/deltap_compare/INPUT_lcao‎

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INPUT_PARAMETERS
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suffix autotest
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calculation scf
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basis_type lcao
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ecutwfc 100
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gamma_only 0
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nspin 1
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scf_thr 1.0e-6
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scf_nmax 30
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smearing_method gauss
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smearing_sigma 0.01
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mixing_type broyden
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mixing_beta 0.4
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mixing_restart 5e-4
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ks_solver genelpa
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symmetry -1
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deltap_switch 1
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deltap_corr 1
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deltap_inner_nmax 0
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deltap_lambda_init 0.0
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deltap_lambda_step 0.01
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deltap_lambda_mixing 0.1
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deltap_inner_thr 1.0e-3
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deltap_gdir 1
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deltap_rm 6.0
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onsite_radius 6.0
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pseudo_dir ../PP_ORB
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orbital_dir ../PP_ORB

‎tests/deltap_compare/INPUT_lcao_z‎

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INPUT_PARAMETERS
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suffix autotest
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calculation scf
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basis_type lcao
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ecutwfc 100
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gamma_only 0
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nspin 1
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scf_thr 1.0e-6
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scf_nmax 30
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smearing_method gauss
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smearing_sigma 0.01
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mixing_type broyden
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mixing_beta 0.4
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mixing_restart 5e-4
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ks_solver genelpa
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symmetry -1
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deltap_switch 1
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deltap_corr 1
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deltap_inner_nmax 0
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deltap_lambda_init 0.0
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deltap_lambda_step 0.01
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deltap_lambda_mixing 0.1
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deltap_inner_thr 1.0e-3
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deltap_gdir 3
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deltap_rm 6.0
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onsite_radius 6.0
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pseudo_dir ../PP_ORB
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orbital_dir ../PP_ORB

‎tests/deltap_compare/INPUT_pw‎

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INPUT_PARAMETERS
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suffix autotest
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calculation scf
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init_wfc random
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nbands 8
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symmetry 0
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pseudo_dir ../PP_ORB
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orbital_dir ../PP_ORB
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nelec 8
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ecutwfc 25
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scf_thr 1e-04
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scf_nmax 30
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basis_type pw
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smearing_method gauss
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smearing_sigma 0.002
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mixing_type broyden
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mixing_beta 0.7
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deltap_switch true
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deltap_corr 1
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deltap_gdir 1
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deltap_lambda_step 0.01
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deltap_lambda_mixing 0.1
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deltap_inner_thr 1e-3
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deltap_inner_nmax 0
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onsite_radius 6.0
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cal_force 1

‎tests/deltap_compare/INPUT_pw_z‎

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INPUT_PARAMETERS
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suffix autotest
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calculation scf
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init_wfc random
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nbands 8
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symmetry 0
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pseudo_dir ../PP_ORB
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orbital_dir ../PP_ORB
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nelec 8
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ecutwfc 25
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scf_thr 1e-04
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scf_nmax 30
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basis_type pw
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smearing_method gauss
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smearing_sigma 0.002
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mixing_type broyden
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mixing_beta 0.7
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deltap_switch true
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deltap_corr 1
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deltap_gdir 3
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deltap_lambda_step 0.01
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deltap_lambda_mixing 0.1
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deltap_inner_thr 1e-3
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deltap_inner_nmax 0
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onsite_radius 6.0
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cal_force 1

‎tests/deltap_compare/KPT‎

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K_POINTS
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0
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Gamma
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1 1 2 0 0 0

‎tests/deltap_compare/STRU‎

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ATOMIC_SPECIES
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O 15.999 O.upf
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H 1.008 H_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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8_O_gga_100Ry_7au_2s2p1d.orb
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1_H_gga_100Ry_7au_2s1p.orb
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LATTICE_CONSTANT
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1.8897261254578284
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LATTICE_VECTORS
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10.0 0.0 0.0
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0.0 10.0 0.0
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0.0 0.0 10.0
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ATOMIC_POSITIONS
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Cartesian_angstrom
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O
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0.0
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1
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2.646 2.646 2.646
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H
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0.0
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2
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2.246 2.646 2.957
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3.046 2.646 2.957

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