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| real(kind=dp) function, public | qs_ot_kp::qs_ot_antihermitian_spectral_norm (rotation_generator) |
| | spectral norm of a dense anti-Hermitian rotation generator
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| pure real(kind=dp) function, public | qs_ot_kp::qs_ot_fixed_n_response_mu_shift (weighted_energy_response, local_curvature_sum, fixed_n_curvature_sum) |
| | chemical-potential response for one fixed-electron-number group
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| pure subroutine, public | qs_ot_kp::qs_ot_fixed_n_energy_gradient (rayleigh_energy, energy_coordinate, response_weight, fixed_n_weight_sum, fixed_n_weighted_residual, gradient) |
| | fixed-N Mermin gradient in auxiliary-energy coordinates
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| subroutine, public | qs_ot_kp::qs_ot_fixed_n_multigroup_schur_block (rotation_hessian, rayleigh_response, response_weight, response_group, rotation_gradient, energy_gradient, schur_block, coupling_matrix, schur_rhs) |
| | eliminate spin-resolved auxiliary energies while retaining every fixed-N constraint
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| subroutine, public | qs_ot_kp::qs_ot_symmetric_abs_solve (matrix, rhs, solution, valid, relative_floor) |
| | apply a positive spectral inverse of a real symmetric response matrix
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| subroutine, public | qs_ot_kp::qs_ot_projected_response_update (reference_hessian, response_correction, coefficients, valid, projected_gradient, relative_floor) |
| | update a baseline response direction in a small positive physical-response subspace
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| subroutine, public | qs_ot_kp::qs_ot_density_secant_projected_hessian (density_norm_sq, response_work, density_overlap, response_overlap, correction, valid, secant_mode, secant_position) |
| | form a projected self-adjoint Hxc response from distributed density-space overlaps
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| subroutine, public | qs_ot_kp::qs_ot_density_tangent (rotation_generator, occupation, kpoint_weight, rotation_step, weighted_occupation_step, density_tangent, difference_step) |
| | finite-chart density tangent for coupled complex rotations and fixed-N occupations
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| subroutine, public | qs_ot_kp::qs_ot_density_secant_orbital_overlaps (overlap_start_current, occupation_start, occupation_current, hamiltonian_step_start, hamiltonian_step_current, density_modes, kpoint_weight, density_norm_sq, response_work, density_overlap, response_overlap, valid) |
| | project a physical density/Hamiltonian secant between moving orbital subspaces
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| subroutine, public | qs_ot_kp::qs_ot_finite_rotation_response (chc, rotation_generator, occupation, kpoint_weight, rotation_gradient, rotation_hessian, rayleigh_response, difference_step) |
| | finite complex REF rotation Hessian and Rayleigh-energy response
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| pure complex(kind=dp) function, public | qs_ot_kp::qs_ot_complex_exp_frechet_kernel (e1, e2) |
| | Frechet divided-difference kernel for exp(-i*evals).
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| subroutine, public | qs_ot_kp::qs_ot_apply_complex_frechet_dbcsr (evals, inner_deriv_re, inner_deriv_im, outer_deriv_re, outer_deriv_im, adjoint) |
| | apply the complex exponential Frechet kernel to sparse DBCSR Re/Im matrices
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| subroutine, public | qs_ot_kp::qs_ot_get_orbitals_ref_complex (matrix_c, matrix_c_im, matrix_s, matrix_s_im, qs_ot_env, qs_ot_env1) |
| | update complex REF k-point orbitals and their S(k)C(k) images
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| subroutine, public | qs_ot_kp::qs_ot_get_derivative_ref_complex (matrix_hc, matrix_hc_im, qs_ot_env, matrix_hc_rotation, matrix_hc_rotation_im) |
| | complex k-point REF derivative dE/dX from H(k)C(k), S(k)C(k), and C(k)
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| subroutine, public | qs_ot_kp::qs_ot_generate_rotation_complex (qs_ot_env) |
| | computes U=exp(A) for the complex anti-Hermitian generator A=rot_mat_x+i*rot_mat_x_im
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| subroutine, public | qs_ot_kp::qs_ot_rot_mat_derivative_complex (qs_ot_env) |
| | pull the complex dE/dU covector back to the anti-Hermitian generator using the adjoint Frechet derivative of exp
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| subroutine, public | qs_ot_kp::qs_ot_get_p_complex (matrix_x, matrix_x_im, matrix_sx, matrix_sx_im, qs_ot_env, zero_coordinates) |
| | compute P=X^H*S*X and the STRICT matrix functions for a complex K-point channel
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| subroutine, public | qs_ot_kp::qs_ot_get_orbitals_complex (matrix_c, matrix_c_im, matrix_s, matrix_s_im, qs_ot_env) |
| | update complex K-point orbitals with the finite STRICT transformation
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| subroutine, public | qs_ot_kp::qs_ot_project_gradient (qs_ot_env, matrix_gx, matrix_gx_im, use_preconditioner) |
| | Project a complex STRICT gradient; real minimizer fallbacks use the shared real projection.
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| subroutine, public | qs_ot_kp::qs_ot_prepare_complex_tangent_metric (qs_ot_env, preconditioner_rejected, use_preconditioner) |
| | Prepare the inverse metric used to project a complex STRICT gradient. An unusable preconditioner is detached before any minimizer history is updated.
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| subroutine, public | qs_ot_kp::qs_ot_prepare_complex_tangent_metric_batch (qs_ot_env) |
| | Prepare uncached single-rank STRICT metrics in bounded OpenMP batches. Leave unsuccessful channels to the scalar path so preconditioner rejection and history invalidation retain their existing order. Workers use only private dense storage.
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| subroutine, public | qs_ot_kp::qs_ot_get_derivative_complex (matrix_hc, matrix_hc_im, qs_ot_env, matrix_hc_rotation, matrix_hc_rotation_im) |
| | finite complex STRICT derivative, projected onto C0^H*S*X=0
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| subroutine, public | qs_ot_kp::qs_ot_get_orbitals_local_batch (qs_ot_env, matrix_s, matrix_c, handled, initialize) |
| | Rebuild single-rank STRICT/IRAC orbitals in bounded batches using cached overlaps. DBCSR packing and writeback are outside OpenMP; workers only use dense data and private scratch.
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| subroutine, public | qs_ot_kp::qs_ot_get_derivative_local_batch (qs_ot_env, matrix_hc, matrix_hc_im, handled, matrix_hc_physical, matrix_hc_physical_im) |
| | Evaluate independent, single-rank STRICT/IRAC gradients in bounded OpenMP batches. DBCSR packing, filtering and metric preparation stay outside the worker region.
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1.15.0