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subroutine, public | qs_scf_diagonalization::general_eigenproblem (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step) |
| the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out goes a new p matrix
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subroutine, public | qs_scf_diagonalization::do_general_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step) |
| ...
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subroutine, public | qs_scf_diagonalization::do_general_diag_kp (matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env) |
| Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups, performs general diagonalization (no storgae of overlap decomposition), stores MOs, calculates occupation numbers, calculates density matrices in kpoint representation, transforms density matrices to real space.
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subroutine, public | qs_scf_diagonalization::do_scf_diag_subspace (qs_env, scf_env, subspace_env, mos, rho, ks_env, scf_section, scf_control) |
| inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the Hamiltonian
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subroutine, public | qs_scf_diagonalization::diag_subspace_allocate (subspace_env, qs_env, mos) |
| ...
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subroutine, public | qs_scf_diagonalization::do_special_diag (scf_env, mos, matrix_ks, scf_control, scf_section, diis_step) |
| the inner loop of scf, specific to diagonalization without S matrix basically, in goes the ks matrix out goes a new p matrix
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subroutine, public | qs_scf_diagonalization::do_ot_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step) |
| the inner loop of scf, specific to iterative diagonalization using OT with S matrix; basically, in goes the ks matrix out goes a new p matrix
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subroutine, public | qs_scf_diagonalization::do_roks_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, orthogonal_basis) |
| Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
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subroutine, public | qs_scf_diagonalization::do_block_krylov_diag (scf_env, mos, matrix_ks, scf_control, scf_section, check_moconv_only) |
| iterative diagonalization using the block Krylov-space approach
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subroutine, public | qs_scf_diagonalization::do_block_davidson_diag (qs_env, scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, check_moconv_only) |
| iterative diagonalization using the block davidson space approach
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