(git:6a2e663)
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Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient. More...
Functions/Subroutines | |
subroutine, public | approx_l1_norm_sd (C, iterations, eps, converged, sweeps) |
... More... | |
subroutine, public | initialize_weights (cell, weights) |
... More... | |
subroutine, public | jacobi_rotations (weights, zij, vectors, para_env, max_iter, eps_localization, sweeps, out_each, target_time, start_time, restricted) |
wrapper for the jacobi routines, should be removed if jacobi_rot_para can deal with serial para_envs. More... | |
subroutine, public | jacobi_cg_edf_ls (para_env, weights, zij, vectors, max_iter, eps_localization, iter, out_each, nextra, do_cg, nmo, vectors_2, mos_guess) |
combine jacobi rotations (serial) and conjugate gradient with golden section line search for partially occupied wannier functions More... | |
subroutine, public | rotate_orbitals (rmat, vectors) |
... More... | |
subroutine, public | crazy_rotations (weights, zij, vectors, max_iter, max_crazy_angle, crazy_scale, crazy_use_diag, eps_localization, iterations, converged) |
yet another crazy try, computes the angles needed to rotate the orbitals first and rotates them all at the same time (hoping for the best of course) More... | |
subroutine, public | direct_mini (weights, zij, vectors, max_iter, eps_localization, iterations) |
use the exponential parametrization as described in to perform a direct mini Gerd Berghold et al. PRB 61 (15), pag. 10040 (2000) none of the input is modified for the time being, just finds the rotations that minimizes, and throws it away afterwards :-) apart from being expensive and not cleaned, this works fine useful to try different spread functionals More... | |
subroutine, public | zij_matrix (vectors, op_sm_set, zij_fm_set) |
... More... | |
subroutine, public | scdm_qrfact (vectors) |
... More... | |
Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient.
subroutine, public qs_localization_methods::approx_l1_norm_sd | ( | type(cp_fm_type), intent(in) | C, |
integer, intent(in) | iterations, | ||
real(kind=dp), intent(in) | eps, | ||
logical, intent(inout) | converged, | ||
integer, intent(inout) | sweeps | ||
) |
...
C | ... |
iterations | ... |
eps | ... |
converged | ... |
sweeps | ... |
Definition at line 93 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::initialize_weights | ( | type(cell_type), pointer | cell, |
real(kind=dp), dimension(:) | weights | ||
) |
...
cell | ... |
weights | ... |
Definition at line 259 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::jacobi_rotations | ( | real(kind=dp), dimension(:), intent(in) | weights, |
type(cp_fm_type), dimension(:, :), intent(in) | zij, | ||
type(cp_fm_type), intent(in) | vectors, | ||
type(mp_para_env_type), pointer | para_env, | ||
integer, intent(in) | max_iter, | ||
real(kind=dp), intent(in) | eps_localization, | ||
integer | sweeps, | ||
integer, intent(in) | out_each, | ||
real(dp) | target_time, | ||
real(dp) | start_time, | ||
integer | restricted | ||
) |
wrapper for the jacobi routines, should be removed if jacobi_rot_para can deal with serial para_envs.
weights | ... |
zij | ... |
vectors | ... |
para_env | ... |
max_iter | ... |
eps_localization | ... |
sweeps | ... |
out_each | ... |
target_time | ... |
start_time | ... |
restricted | ... |
Definition at line 297 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::jacobi_cg_edf_ls | ( | type(mp_para_env_type), pointer | para_env, |
real(kind=dp), dimension(:), intent(in) | weights, | ||
type(cp_fm_type), dimension(:, :), intent(in) | zij, | ||
type(cp_fm_type), intent(in) | vectors, | ||
integer, intent(in) | max_iter, | ||
real(kind=dp), intent(in) | eps_localization, | ||
integer | iter, | ||
integer, intent(in) | out_each, | ||
integer, intent(in) | nextra, | ||
logical, intent(in) | do_cg, | ||
integer, intent(in), optional | nmo, | ||
type(cp_fm_type), intent(in), optional | vectors_2, | ||
type(cp_fm_type), intent(in), optional | mos_guess | ||
) |
combine jacobi rotations (serial) and conjugate gradient with golden section line search for partially occupied wannier functions
para_env | ... |
weights | ... |
zij | ... |
vectors | ... |
max_iter | ... |
eps_localization | ... |
iter | ... |
out_each | ... |
nextra | ... |
do_cg | ... |
nmo | ... |
vectors_2 | ... |
mos_guess | ... |
Definition at line 592 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::rotate_orbitals | ( | type(cp_fm_type), intent(in) | rmat, |
type(cp_fm_type), intent(in) | vectors | ||
) |
...
rmat | ... |
vectors | ... |
Definition at line 1396 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::crazy_rotations | ( | real(kind=dp), dimension(:), intent(in) | weights, |
type(cp_fm_type), dimension(:, :), intent(in) | zij, | ||
type(cp_fm_type), intent(in) | vectors, | ||
integer, intent(in) | max_iter, | ||
real(kind=dp), intent(in) | max_crazy_angle, | ||
real(kind=dp) | crazy_scale, | ||
logical | crazy_use_diag, | ||
real(kind=dp), intent(in) | eps_localization, | ||
integer | iterations, | ||
logical, intent(out), optional | converged | ||
) |
yet another crazy try, computes the angles needed to rotate the orbitals first and rotates them all at the same time (hoping for the best of course)
weights | ... |
zij | ... |
vectors | ... |
max_iter | ... |
max_crazy_angle | ... |
crazy_scale | ... |
crazy_use_diag | ... |
eps_localization | ... |
iterations | ... |
converged | ... |
Definition at line 1583 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::direct_mini | ( | real(kind=dp), dimension(:), intent(in) | weights, |
type(cp_fm_type), dimension(:, :), intent(in) | zij, | ||
type(cp_fm_type), intent(in) | vectors, | ||
integer, intent(in) | max_iter, | ||
real(kind=dp), intent(in) | eps_localization, | ||
integer | iterations | ||
) |
use the exponential parametrization as described in to perform a direct mini Gerd Berghold et al. PRB 61 (15), pag. 10040 (2000) none of the input is modified for the time being, just finds the rotations that minimizes, and throws it away afterwards :-) apart from being expensive and not cleaned, this works fine useful to try different spread functionals
weights | ... |
zij | ... |
vectors | ... |
max_iter | ... |
eps_localization | ... |
iterations | ... |
Definition at line 1782 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::zij_matrix | ( | type(cp_fm_type), intent(in) | vectors, |
type(dbcsr_p_type), dimension(:, :), pointer | op_sm_set, | ||
type(cp_fm_type), dimension(:, :), intent(in) | zij_fm_set | ||
) |
...
vectors | ... |
op_sm_set | ... |
zij_fm_set | ... |
Definition at line 2991 of file qs_localization_methods.F.
subroutine, public qs_localization_methods::scdm_qrfact | ( | type(cp_fm_type), intent(in) | vectors | ) |
...
vectors | ... |
Definition at line 3028 of file qs_localization_methods.F.