Documentation for module qs_scf_diagonalization

Different diagonalization schemes that can be used for the iterative solution of the eigenvalue problem

source: qs_scf_diagonalization.F
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public Subroutines/Functions:

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iterative diagonalization using the block davidson space approach
iterative diagonalization using the block Krylov-space approach
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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
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
Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the Hamiltonian
the inner loop of scf, specific to diagonalization without S matrix basically, in goes the ks matrix out goes a new p matrix
the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out goes a new p matrix

SUBROUTINEdiag_subspace_allocate(subspace_env, qs_env, mos)

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Arguments:
POINTER
:: subspace_env ...
POINTER
:: qs_env ...
POINTER
:: mos(:) ...

SUBROUTINEdo_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

Arguments:
POINTER
:: qs_env ...
POINTER
:: scf_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_ks(:) ...
POINTER
:: matrix_s(:) ...
POINTER
:: scf_control ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: check_moconv_only ...

SUBROUTINEdo_block_krylov_diag(scf_env, mos, matrix_ks, scf_control, scf_section, check_moconv_only)

iterative diagonalization using the block Krylov-space approach

Arguments:
POINTER
:: scf_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_ks(:) ...
POINTER
:: scf_control ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: check_moconv_only ...

SUBROUTINEdo_general_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)

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Arguments:
POINTER
:: scf_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_ks(:) ...
POINTER
:: matrix_s(:) ...
POINTER
:: scf_control ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(inout)
:: diis_step ...

SUBROUTINEdo_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p)

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

Arguments:
POINTER
:: matrix_ks(:,:) Kohn-sham matrices (RS indices, global)
POINTER
:: matrix_s(:,:) Overlap matrices (RS indices, global)
POINTER
:: kpoints Kpoint environment
POINTER
:: scf_env SCF environment
POINTER
:: scf_control SCF control variables
LOGICAL,
INTENT(in)
:: update_p ...

SUBROUTINEdo_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

Arguments:
POINTER
:: scf_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_ks(:) ...
POINTER
:: matrix_s(:) ...
POINTER
:: scf_control ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(inout)
:: diis_step ...

SUBROUTINEdo_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.

Arguments:
POINTER
:: scf_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_ks(:) ...
POINTER
:: matrix_s(:) ...
POINTER
:: scf_control ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(inout)
:: diis_step ...
LOGICAL,
INTENT(in)
:: orthogonal_basis ...

SUBROUTINEdo_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

Arguments:
POINTER
:: qs_env ...
POINTER
:: scf_env ...
POINTER
:: subspace_env ...
POINTER
:: mos(:) ...
POINTER
:: rho ...
POINTER
:: ks_env ...
POINTER
:: scf_section ...
POINTER
:: scf_control ...

SUBROUTINEdo_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

Arguments:
POINTER
:: scf_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_ks(:) ...
POINTER
:: scf_control ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(inout)
:: diis_step ...

SUBROUTINEgeneral_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

Arguments:
POINTER
:: scf_env ...
POINTER
:: mos(:) ...
POINTER
:: matrix_ks(:) ...
POINTER
:: matrix_s(:) ...
POINTER
:: scf_control ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(inout)
:: diis_step ...