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| subroutine, public | kpoint_methods::kpoint_initialize (kpoint, particle_set, cell) |
| | Generate the kpoints and initialize the kpoint environment.
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| subroutine, public | kpoint_methods::kpoint_env_initialize (kpoint, para_env, blacs_env, with_aux_fit) |
| | Initialize the kpoint environment.
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| subroutine, public | kpoint_methods::kpoint_initialize_mos (kpoint, mos, added_mos, for_aux_fit) |
| | Initialize a set of MOs and density matrix for each kpoint (kpoint group).
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| subroutine, public | kpoint_methods::kpoint_initialize_mo_set (kpoint) |
| | ...
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| subroutine, public | kpoint_methods::kpoint_init_cell_index (kpoint, sab_nl, para_env, nimages) |
| | Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.
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| subroutine, public | kpoint_methods::rskp_transform (rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign) |
| | Transformation of real space matrices to a kpoint.
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| subroutine, public | kpoint_methods::rskp_transform_grid_prepare (grid, rmatrix, rsmat, ispin, xkp, nkp_grid, cell_to_index, sab_nl, used_fft, is_complex, rs_sign, max_storage_bytes) |
| | Prepare a batched real-cell to complete reciprocal-grid transform for local DBCSR blocks. The stored blocks remain MPI local. Irregular or too-large grids return used_fft=.FALSE.
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| subroutine, public | kpoint_methods::rskp_transform_grid_extract (grid, ikp, rmatrix, cmatrix) |
| | Extract one reciprocal-grid matrix from a prepared local DBCSR block cache.
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| subroutine, public | kpoint_methods::rskp_transform_grid_release (grid) |
| | Release a reciprocal-grid transformation cache.
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| subroutine, public | kpoint_methods::kpoint_set_mo_occupation (kpoint, smear, probe, added_mos_auto, added_mos_auto_grow, separate_spin_occupations) |
| | Given the eigenvalues of all kpoints, calculates the occupation numbers.
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| subroutine, public | kpoint_methods::kpoint_smearing_edge_status (wocc, wkp, smear, nspin, has_weight, first_fractional, last_occupied, last_occupied_spin) |
| | summarize whether weighted k-point smearing reaches the available band edges
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| subroutine, public | kpoint_methods::kpoint_density_matrices (kpoint, energy_weighted, for_aux_fit) |
| | Calculate kpoint density matrices (rho(k), owned by kpoint groups).
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| subroutine, public | kpoint_methods::kpoint_ot_energy_weighted_density (coeff_re, coeff_im, hc_re, hc_im, occupation, wmat_re, wmat_im) |
| | Build W(k) for noncanonical complex OT orbitals from H(k) C(k). The occupied-space Lagrange multiplier is Hermitian[(C^H H C) f], which reduces to the usual eigenvalue-weighted expression for canonical orbitals.
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| subroutine, public | kpoint_methods::kpoint_ot_energy_weighted_matrices (kpoint, matrix_ks) |
| | Build energy-weighted density matrices for complex K-point OT. H(k) is transformed only while W(k) is needed, avoiding a persistent dense AO-by-AO Hamiltonian for every spin and K point.
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| subroutine, public | kpoint_methods::lowdin_kp_trans (kpoint, pmat_diag) |
| | Calculate Lowdin transformation of density matrix S^1/2 P S^1/2 Integrate diagonal elements over k-points to get Lowdin charges.
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| subroutine, public | kpoint_methods::lowdin_kp_mo_coeff (kp, ispin, use_real_wfn, shalfc, cshalfc) |
| | Calculate S(k)^1/2 C(k) for real or complex k-point wavefunctions.
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| subroutine, public | kpoint_methods::kpoint_density_transform (kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext, overlap_rs) |
| | generate real space density matrices in DBCSR format
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| subroutine, public | kpoint_methods::kp_transform_plan_create (plan, sab_nl, cell_to_index, nimg, block_template, group_entries) |
| | Build the immutable neighbor-list traversal shared by R-to-K and K-to-R transforms.
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| subroutine, public | kpoint_methods::kp_transform_plan_release (plan) |
| | Release a K-to-R traversal plan.
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1.15.0