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| subroutine, public | almo_scf_methods::fill_matrix_with_ones (matrix) |
| | Fill all matrix blocks with 1.0_dp. More...
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| subroutine, public | almo_scf_methods::almo_scf_ks_to_ks_xx (almo_scf_env) |
| | builds projected KS matrices for the overlapping domains also computes the DIIS error vector as a by-product More...
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| subroutine, public | almo_scf_methods::almo_scf_ks_to_ks_blk (almo_scf_env) |
| | computes the projected KS from the total KS matrix also computes the DIIS error vector as a by-product More...
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| subroutine, public | almo_scf_methods::almo_scf_ks_xx_to_tv_xx (almo_scf_env) |
| | ALMOs by diagonalizing the KS domain submatrices computes both the occupied and virtual orbitals. More...
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| subroutine, public | almo_scf_methods::almo_scf_ks_blk_to_tv_blk (almo_scf_env) |
| | computes ALMOs by diagonalizing the projected blocked KS matrix uses the diagonalization code for blocks computes both the occupied and virtual orbitals More...
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| subroutine, public | almo_scf_methods::pseudo_invert_diagonal_blk (matrix_in, matrix_out, nocc) |
| | inverts block-diagonal blocks of a dbcsr_matrix More...
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| subroutine, public | almo_scf_methods::almo_scf_p_blk_to_t_blk (almo_scf_env, ionic) |
| | computes occupied ALMOs from the superimposed atomic density blocks More...
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| subroutine, public | almo_scf_methods::almo_scf_t_rescaling (matrix_t, mo_energies, mu_of_domain, real_ne_of_domain, spin_kTS, smear_e_temp, ndomains, nocc_of_domain) |
| | Apply an occupation-rescaling trick to ALMOs for smearing. Partially occupied orbitals are considered full and rescaled by SQRT(occupation_number) (this was designed to be used with smearing only) More...
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| subroutine, public | almo_scf_methods::get_overlap (bra, ket, overlap, metric, retain_overlap_sparsity, eps_filter, smear) |
| | Computes the overlap matrix of MO orbitals. More...
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| subroutine, public | almo_scf_methods::orthogonalize_mos (ket, overlap, metric, retain_locality, only_normalize, nocc_of_domain, eps_filter, order_lanczos, eps_lanczos, max_iter_lanczos, overlap_sqrti, smear) |
| | orthogonalize MOs More...
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| subroutine, public | almo_scf_methods::almo_scf_t_to_proj (t, p, eps_filter, orthog_orbs, nocc_of_domain, s, sigma, sigma_inv, use_guess, smear, algorithm, para_env, blacs_env, eps_lanczos, max_iter_lanczos, inverse_accelerator, inv_eps_factor) |
| | computes the idempotent density matrix from MOs MOs can be either orthogonal or non-orthogonal More...
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| subroutine, public | almo_scf_methods::apply_projector (psi_in, psi_out, psi_projector, metric, project_out, psi_projector_orthogonal, proj_in_template, eps_filter, sig_inv_projector, sig_inv_template) |
| | applies projector to the orbitals |psi_out> = P |psi_in> OR |psi_out> = (1-P) |psi_in>, where P = |psi_proj> (<psi_proj|psi_roj>)^{-1} <psi_proj| More...
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| subroutine, public | almo_scf_methods::generator_to_unitary (X, U, eps_filter) |
| | computes a unitary matrix from an arbitrary "generator" matrix U = ( 1 - X + tr(X) ) ( 1 + X - tr(X) )^(-1) More...
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| subroutine, public | almo_scf_methods::apply_domain_operators (matrix_in, matrix_out, operator1, operator2, dpattern, map, node_of_domain, my_action, filter_eps, matrix_trimmer, use_trimmer) |
| | Parallel code for domain specific operations (my_action) 0. out = op1 * in. More...
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| subroutine, public | almo_scf_methods::construct_domain_preconditioner (matrix_main, subm_s_inv, subm_s_inv_half, subm_s_half, subm_r_down, matrix_trimmer, dpattern, map, node_of_domain, preconditioner, bad_modes_projector_down, use_trimmer, eps_zero_eigenvalues, my_action, skip_inversion) |
| | Constructs preconditioners for each domain -1. projected preconditioner 0. simple preconditioner. More...
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| subroutine, public | almo_scf_methods::construct_domain_s_sqrt (matrix_s, subm_s_sqrt, subm_s_sqrt_inv, dpattern, map, node_of_domain) |
| | Constructs S^(+1/2) and S^(-1/2) submatrices for each domain. More...
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| subroutine, public | almo_scf_methods::construct_domain_s_inv (matrix_s, subm_s_inv, dpattern, map, node_of_domain) |
| | Constructs S_inv block for each domain. More...
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| subroutine, public | almo_scf_methods::construct_domain_r_down (matrix_t, matrix_sigma_inv, matrix_s, subm_r_down, dpattern, map, node_of_domain, filter_eps) |
| | Constructs subblocks of the covariant-covariant projectors (i.e. DM without spin factor) More...
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| subroutine, public | almo_scf_methods::distribute_domains (almo_scf_env) |
| | Load balancing of the submatrix computations. More...
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| subroutine, public | almo_scf_methods::construct_test (matrix_no, dpattern, map, node_of_domain) |
| | Tests construction and release of domain submatrices. More...
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| subroutine, public | almo_scf_methods::xalmo_initial_guess (m_guess, m_t_in, m_t0, m_quench_t, m_overlap, m_sigma_tmpl, nspins, xalmo_history, assume_t0_q0x, optimize_theta, envelope_amplitude, eps_filter, order_lanczos, eps_lanczos, max_iter_lanczos, nocc_of_domain) |
| | create the initial guess for XALMOs More...
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1.9.1