Documentation for module qs_ot_types

orbital transformations

source: qs_ot_types.F
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public Types:

qs_ot_settings_type
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qs_ot_type
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public Subroutines/Functions:

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SUBROUTINE
qs_ot_init (qs_ot_env)
...
sets default values for the settings type

public Types:

TYPE :: qs_ot_settings_type

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LOGICAL
:: do_rotation ...
LOGICAL
:: do_ener ...
LOGICAL
:: ks ...
CHARACTER(4)
:: ot_method ...
CHARACTER(3)
:: ot_algorithm ...
CHARACTER(4)
:: line_search_method ...
CHARACTER(20)
:: preconditioner_name ...
INTEGER
:: preconditioner_type ...
INTEGER
:: cholesky_type ...
CHARACTER(20)
:: precond_solver_name ...
INTEGER
:: precond_solver_type ...
LOGICAL
:: safer_diis ...
REAL(dp)
:: ds_min ...
REAL(dp)
:: energy_gap ...
INTEGER
:: diis_m ...
REAL(dp)
:: gold_target ...
REAL(dp)
:: eps_taylor ...
INTEGER
:: max_taylor ...
INTEGER
:: irac_degree ...
INTEGER
:: max_irac ...
REAL(dp)
:: eps_irac ...
REAL(dp)
:: eps_irac_quick_exit ...
REAL(dp)
:: eps_irac_filter_matrix ...
REAL(dp)
:: eps_irac_switch ...
LOGICAL
:: on_the_fly_loc ...
CHARACTER(4)
:: ortho_irac ...
LOGICAL
:: occupation_preconditioner ...
LOGICAL
:: add_nondiag_energy ...
REAL(dp)
:: nondiag_energy_strength ...
REAL(dp)
:: broyden_beta ...
REAL(dp)
:: broyden_gamma ...
REAL(dp)
:: broyden_sigma ...
REAL(dp)
:: broyden_eta ...
REAL(dp)
:: broyden_omega ...
REAL(dp)
:: broyden_sigma_decrease ...
REAL(dp)
:: broyden_sigma_min ...
LOGICAL
:: broyden_forget_history ...
LOGICAL
:: broyden_adaptive_sigma ...
LOGICAL
:: broyden_enable_flip ...

TYPE :: qs_ot_type

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:: settings ...
LOGICAL
:: restricted ...
POINTER :: preconditioner ...
TYPE(dbcsr_type),
POINTER :: matrix_p ...
TYPE(dbcsr_type),
POINTER :: matrix_r ...
TYPE(dbcsr_type),
POINTER :: matrix_sinp ...
TYPE(dbcsr_type),
POINTER :: matrix_cosp ...
TYPE(dbcsr_type),
POINTER :: matrix_sinp_b ...
TYPE(dbcsr_type),
POINTER :: matrix_cosp_b ...
TYPE(dbcsr_type),
POINTER :: matrix_buf1 ...
TYPE(dbcsr_type),
POINTER :: matrix_buf2 ...
TYPE(dbcsr_type),
POINTER :: matrix_buf3 ...
TYPE(dbcsr_type),
POINTER :: matrix_buf4 ...
TYPE(dbcsr_type),
POINTER :: matrix_os ...
TYPE(dbcsr_type),
POINTER :: matrix_buf1_ortho ...
TYPE(dbcsr_type),
POINTER :: matrix_buf2_ortho ...
REAL(dp),
DIMENSION(:), POINTER :: evals ...
REAL(dp),
DIMENSION(:), POINTER :: dum ...
LOGICAL
:: os_valid ...
POINTER :: para_env ...
POINTER :: blacs_env ...
TYPE(dbcsr_type),
POINTER :: matrix_c0 ...
TYPE(dbcsr_type),
POINTER :: matrix_sc0 ...
TYPE(dbcsr_type),
POINTER :: matrix_psc0 ...
TYPE(dbcsr_type),
POINTER :: buf1_k_k_nosym ...
TYPE(dbcsr_type),
POINTER :: buf2_k_k_nosym ...
TYPE(dbcsr_type),
POINTER :: buf3_k_k_nosym ...
TYPE(dbcsr_type),
POINTER :: buf4_k_k_nosym ...
TYPE(dbcsr_type),
POINTER :: buf1_k_k_sym ...
TYPE(dbcsr_type),
POINTER :: buf2_k_k_sym ...
TYPE(dbcsr_type),
POINTER :: buf3_k_k_sym ...
TYPE(dbcsr_type),
POINTER :: buf4_k_k_sym ...
TYPE(dbcsr_type),
POINTER :: p_k_k_sym ...
TYPE(dbcsr_type),
POINTER :: buf1_n_k ...
TYPE(dbcsr_type),
POINTER :: buf1_n_k_dp ...
TYPE(dbcsr_type),
POINTER :: matrix_x ...
TYPE(dbcsr_type),
POINTER :: matrix_sx ...
TYPE(dbcsr_type),
POINTER :: matrix_gx ...
TYPE(dbcsr_type),
POINTER :: matrix_dx ...
TYPE(dbcsr_type),
POINTER :: matrix_gx_old ...
LOGICAL
:: use_gx_old ...
LOGICAL
:: use_dx ...
DIMENSION(:), POINTER :: matrix_h_e ...
DIMENSION(:), POINTER :: matrix_h_x ...
REAL(dp),
DIMENSION(:,:), POINTER :: ls_diis ...
REAL(dp),
DIMENSION(:,:), POINTER :: lss_diis ...
REAL(dp),
DIMENSION(:), POINTER :: c_diis ...
REAL(dp),
DIMENSION(:), POINTER :: c_broy ...
REAL(dp),
DIMENSION(:), POINTER :: energy_h ...
INTEGER,
DIMENSION(:), POINTER :: ipivot ...
REAL(dp)
:: ot_pos ...
REAL(dp)
:: ot_energy ...
REAL(dp)
:: ot_grad ...
INTEGER
:: line_search_left ...
INTEGER
:: line_search_right ...
INTEGER
:: line_search_mid ...
INTEGER
:: line_search_count ...
LOGICAL
:: line_search_might_be_done ...
REAL(dp)
:: delta ...
REAL(dp)
:: gnorm ...
REAL(dp)
:: gnorm_old ...
REAL(dp)
:: etotal ...
REAL(dp)
:: gradient ...
LOGICAL
:: energy_only ...
INTEGER
:: diis_iter ...
CHARACTER(8)
:: ot_method_full ...
INTEGER
:: ot_count ...
REAL(dp)
:: ds_min ...
REAL(dp)
:: broyden_adaptive_sigma ...
LOGICAL
:: do_taylor ...
INTEGER
:: taylor_order ...
REAL(dp)
:: largest_eval_upper_bound ...
TYPE(dbcsr_type),
POINTER :: rot_mat_u ...
TYPE(dbcsr_type),
POINTER :: rot_mat_x ...
TYPE(dbcsr_type),
POINTER :: rot_mat_dedu ...
TYPE(dbcsr_type),
POINTER :: rot_mat_chc ...
DIMENSION(:), POINTER :: rot_mat_h_e ...
DIMENSION(:), POINTER :: rot_mat_h_x ...
TYPE(dbcsr_type),
POINTER :: rot_mat_gx ...
TYPE(dbcsr_type),
POINTER :: rot_mat_gx_old ...
TYPE(dbcsr_type),
POINTER :: rot_mat_dx ...
REAL(dp),
DIMENSION(:), POINTER :: rot_mat_evals ...
TYPE(dbcsr_type),
POINTER :: rot_mat_evec ...
REAL(dp),
POINTER, DIMENSION(:) :: ener_x ...
REAL(dp),
POINTER, DIMENSION(:) :: ener_dx ...
REAL(dp),
POINTER, DIMENSION(:) :: ener_gx ...
REAL(dp),
POINTER, DIMENSION(:) :: ener_gx_old ...
REAL(dp),
POINTER, DIMENSION(:,:) :: ener_h_e ...
REAL(dp),
POINTER, DIMENSION(:,:) :: ener_h_x ...

SUBROUTINEot_readwrite_input(settings, ot_section, output_unit)

...

Arguments:
:: settings ...
POINTER
:: ot_section ...
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEqs_ot_allocate(qs_ot_env, matrix_s, fm_struct_ref, ortho_k)

...

Arguments:
:: qs_ot_env ...
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
POINTER
:: fm_struct_ref ...
INTEGER,
OPTIONAL
:: ortho_k ...

SUBROUTINEqs_ot_destroy(qs_ot_env)

...

Arguments:
:: qs_ot_env ...

SUBROUTINEqs_ot_init(qs_ot_env)

...

Arguments:
:: qs_ot_env ...

SUBROUTINEqs_ot_settings_init(settings)

sets default values for the settings type

Arguments:
:: settings ...