(git:6a2e663)
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Different diagonalization schemes that can be used for the iterative solution of the eigenvalue problem. More...
Functions/Subroutines | |
subroutine, public | 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 More... | |
subroutine, public | do_general_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step) |
... More... | |
subroutine, public | 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. More... | |
subroutine, public | 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 More... | |
subroutine, public | diag_subspace_allocate (subspace_env, qs_env, mos) |
... More... | |
subroutine, public | 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 More... | |
subroutine, public | 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 More... | |
subroutine, public | 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. More... | |
subroutine, public | do_block_krylov_diag (scf_env, mos, matrix_ks, scf_control, scf_section, check_moconv_only) |
iterative diagonalization using the block Krylov-space approach More... | |
subroutine, public | 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 More... | |
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue problem.
subroutine, public qs_scf_diagonalization::general_eigenproblem | ( | type(qs_scf_env_type), pointer | scf_env, |
type(mo_set_type), dimension(:), intent(in) | mos, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_ks, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_s, | ||
type(scf_control_type), pointer | scf_control, | ||
type(section_vals_type), pointer | scf_section, | ||
logical, intent(inout) | 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
scf_env | ... |
mos | ... |
matrix_ks | ... |
matrix_s | ... |
scf_control | ... |
scf_section | ... |
diis_step | ... |
Definition at line 148 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_general_diag | ( | type(qs_scf_env_type), pointer | scf_env, |
type(mo_set_type), dimension(:), intent(inout) | mos, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_ks, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_s, | ||
type(scf_control_type), pointer | scf_control, | ||
type(section_vals_type), pointer | scf_section, | ||
logical, intent(inout) | diis_step | ||
) |
...
scf_env | ... |
mos | ... |
matrix_ks | ... |
matrix_s | ... |
scf_control | ... |
scf_section | ... |
diis_step | ... |
Definition at line 318 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_general_diag_kp | ( | type(dbcsr_p_type), dimension(:, :), pointer | matrix_ks, |
type(dbcsr_p_type), dimension(:, :), pointer | matrix_s, | ||
type(kpoint_type), pointer | kpoints, | ||
type(qs_scf_env_type), pointer | scf_env, | ||
type(scf_control_type), pointer | scf_control, | ||
logical, intent(in) | update_p, | ||
logical, intent(inout) | diis_step, | ||
real(dp), intent(inout), optional | diis_error, | ||
type(qs_environment_type), optional, pointer | 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.
matrix_ks | Kohn-sham matrices (RS indices, global) |
matrix_s | Overlap matrices (RS indices, global) |
kpoints | Kpoint environment |
scf_env | SCF environment |
scf_control | SCF control variables |
update_p | ... |
diis_step | ... |
diis_error | ... |
qs_env | ... |
Definition at line 373 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_scf_diag_subspace | ( | type(qs_environment_type), pointer | qs_env, |
type(qs_scf_env_type), pointer | scf_env, | ||
type(subspace_env_type), pointer | subspace_env, | ||
type(mo_set_type), dimension(:), intent(inout) | mos, | ||
type(qs_rho_type), pointer | rho, | ||
type(qs_ks_env_type), pointer | ks_env, | ||
type(section_vals_type), pointer | scf_section, | ||
type(scf_control_type), pointer | scf_control | ||
) |
inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the Hamiltonian
qs_env | ... |
scf_env | ... |
subspace_env | ... |
mos | ... |
rho | ... |
ks_env | ... |
scf_section | ... |
scf_control | ... |
Definition at line 725 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::diag_subspace_allocate | ( | type(subspace_env_type), pointer | subspace_env, |
type(qs_environment_type), pointer | qs_env, | ||
type(mo_set_type), dimension(:), intent(in) | mos | ||
) |
...
subspace_env | ... |
qs_env | ... |
mos | ... |
Definition at line 934 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_special_diag | ( | type(qs_scf_env_type), pointer | scf_env, |
type(mo_set_type), dimension(:), intent(inout) | mos, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_ks, | ||
type(scf_control_type), pointer | scf_control, | ||
type(section_vals_type), pointer | scf_section, | ||
logical, intent(inout) | 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
scf_env | ... |
mos | ... |
matrix_ks | ... |
scf_control | ... |
scf_section | ... |
diis_step | ... |
Definition at line 1003 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_ot_diag | ( | type(qs_scf_env_type), pointer | scf_env, |
type(mo_set_type), dimension(:), intent(inout) | mos, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_ks, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_s, | ||
type(scf_control_type), pointer | scf_control, | ||
type(section_vals_type), pointer | scf_section, | ||
logical, intent(inout) | 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
scf_env | ... |
mos | ... |
matrix_ks | ... |
matrix_s | ... |
scf_control | ... |
scf_section | ... |
diis_step | ... |
Definition at line 1099 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_roks_diag | ( | type(qs_scf_env_type), pointer | scf_env, |
type(mo_set_type), dimension(:), intent(in) | mos, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_ks, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_s, | ||
type(scf_control_type), pointer | scf_control, | ||
type(section_vals_type), pointer | scf_section, | ||
logical, intent(inout) | diis_step, | ||
logical, intent(in) | orthogonal_basis | ||
) |
Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
scf_env | ... |
mos | ... |
matrix_ks | ... |
matrix_s | ... |
scf_control | ... |
scf_section | ... |
diis_step | ... |
orthogonal_basis | ... |
Definition at line 1205 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_block_krylov_diag | ( | type(qs_scf_env_type), pointer | scf_env, |
type(mo_set_type), dimension(:), intent(inout) | mos, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_ks, | ||
type(scf_control_type), pointer | scf_control, | ||
type(section_vals_type), pointer | scf_section, | ||
logical, intent(in), optional | check_moconv_only | ||
) |
iterative diagonalization using the block Krylov-space approach
scf_env | ... |
mos | ... |
matrix_ks | ... |
scf_control | ... |
scf_section | ... |
check_moconv_only | ... |
Definition at line 1479 of file qs_scf_diagonalization.F.
subroutine, public qs_scf_diagonalization::do_block_davidson_diag | ( | type(qs_environment_type), pointer | qs_env, |
type(qs_scf_env_type), pointer | scf_env, | ||
type(mo_set_type), dimension(:), intent(inout) | mos, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_ks, | ||
type(dbcsr_p_type), dimension(:), pointer | matrix_s, | ||
type(scf_control_type), pointer | scf_control, | ||
type(section_vals_type), pointer | scf_section, | ||
logical, intent(in), optional | check_moconv_only | ||
) |
iterative diagonalization using the block davidson space approach
qs_env | ... |
scf_env | ... |
mos | ... |
matrix_ks | ... |
matrix_s | ... |
scf_control | ... |
scf_section | ... |
check_moconv_only | ... |
Definition at line 1679 of file qs_scf_diagonalization.F.