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subroutine, public | almo_scf_optimizer::almo_scf_block_diagonal (qs_env, almo_scf_env, optimizer) |
| An SCF procedure that optimizes block-diagonal ALMOs using DIIS. More...
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subroutine, public | almo_scf_optimizer::almo_scf_xalmo_eigensolver (qs_env, almo_scf_env, optimizer) |
| An eigensolver-based SCF to optimize extended ALMOs (i.e. ALMOs on overlapping domains) More...
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subroutine, public | almo_scf_optimizer::almo_scf_xalmo_pcg (qs_env, almo_scf_env, optimizer, quench_t, matrix_t_in, matrix_t_out, assume_t0_q0x, perturbation_only, special_case) |
| Optimization of ALMOs using PCG-like minimizers. More...
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subroutine, public | almo_scf_optimizer::almo_scf_construct_nlmos (qs_env, optimizer, matrix_s, matrix_mo_in, matrix_mo_out, template_matrix_sigma, overlap_determinant, mat_distr_aos, virtuals, eps_filter) |
| Optimization of NLMOs using PCG minimizers. More...
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subroutine, public | almo_scf_optimizer::almo_scf_xalmo_trustr (qs_env, almo_scf_env, optimizer, quench_t, matrix_t_in, matrix_t_out, perturbation_only, special_case) |
| Optimization of ALMOs using trust region minimizers. More...
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