Documentation for module qs_density_mixing_types

module that contains the definitions of the scf types

source: qs_density_mixing_types.F
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public Types:

mixing_storage_type
...
cp_1d_z_p_type
...

public Subroutines/Functions:

Create CP2K input section for the mixing of the density matrix to be used only with diagonalization methods, i.e. not with OT
creates a mixing_storage
releases a mixing_storage

Parameters:

INTEGER
:: broyden_mixing_new_nr = 5
INTEGER
:: broyden_mixing_nr = 4
INTEGER
:: direct_mixing_nr = 1
INTEGER
:: gspace_mixing_nr = 2
INTEGER
:: multisecant_mixing_nr = 6
INTEGER
:: no_mixing_nr = 0
INTEGER
:: pulay_mixing_nr = 3

public Types:

TYPE :: cp_1d_z_p_type

...


COMPLEX(dp),
DIMENSION(:), POINTER :: cc ...

TYPE :: mixing_storage_type

...


INTEGER
:: ref_count ...
INTEGER
:: ig_max ...
INTEGER
:: ncall ...
INTEGER
:: nbuffer ...
INTEGER
:: n_simple_mix ...
INTEGER
:: nskip_mixing ...
INTEGER
:: p_metric_method ...
INTEGER,
POINTER, DIMENSION(:) :: ig_global_index ...
LOGICAL
:: gmix_p ...
LOGICAL,
POINTER, DIMENSION(:) :: paw ...
CHARACTER(15)
:: iter_method ...
REAL(dp)
:: alpha ...
REAL(dp)
:: bconst ...
REAL(dp)
:: beta ...
REAL(dp)
:: broy_w0 ...
REAL(dp)
:: max_g2 ...
REAL(dp)
:: max_gvec_exp ...
REAL(dp)
:: pulay_alpha ...
REAL(dp)
:: pulay_beta ...
REAL(dp)
:: r_step ...
REAL(dp)
:: reg_par ...
REAL(dp)
:: sigma_max ...
REAL(dp)
:: wc ...
REAL(dp)
:: wmax ...
REAL(dp),
DIMENSION(:), POINTER :: p_metric ...
REAL(dp),
DIMENSION(:), POINTER :: kerker_factor ...
REAL(dp),
DIMENSION(:), POINTER :: special_metric ...
REAL(dp),
DIMENSION(:,:), POINTER :: weight ...
REAL(dp),
DIMENSION(:,:), POINTER :: norm_res_buffer ...
REAL(dp),
DIMENSION(:,:), POINTER :: pulay_matrix ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: fmat ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: gmat ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: smat ...
DIMENSION(:), POINTER :: last_res ...
DIMENSION(:), POINTER :: rhoin ...
DIMENSION(:), POINTER :: rhoin_old ...
DIMENSION(:,:), POINTER :: delta_res ...
DIMENSION(:,:), POINTER :: u_vec ...
DIMENSION(:,:), POINTER :: z_vec ...
DIMENSION(:,:), POINTER :: drho_buffer ...
DIMENSION(:,:), POINTER :: rhoin_buffer ...
DIMENSION(:,:), POINTER :: res_buffer ...
DIMENSION(:,:), POINTER :: rho_ao_in ...
DIMENSION(:,:), POINTER :: rho_ao_in_old ...
DIMENSION(:,:), POINTER :: rho_ao_lastres ...
DIMENSION(:,:,:), POINTER :: rho_ao_in_buffer ...
DIMENSION(:,:,:), POINTER :: rho_ao_res_buffer ...
TYPE(dbcsr_type),
POINTER :: rho_ao_mix ...
TYPE(dbcsr_type),
POINTER :: rho_ao_res ...
DIMENSION(:,:), POINTER :: cpc_h_lastres ...
DIMENSION(:,:), POINTER :: cpc_s_lastres ...
DIMENSION(:,:), POINTER :: cpc_h_in ...
DIMENSION(:,:), POINTER :: cpc_s_in ...
DIMENSION(:,:), POINTER :: cpc_h_old ...
DIMENSION(:,:), POINTER :: cpc_s_old ...
DIMENSION(:,:,:), POINTER :: cpc_h_in_buffer ...
DIMENSION(:,:,:), POINTER :: cpc_s_in_buffer ...
DIMENSION(:,:,:), POINTER :: cpc_h_res_buffer ...
DIMENSION(:,:,:), POINTER :: cpc_s_res_buffer ...
DIMENSION(:,:,:), POINTER :: dcpc_h_in ...
DIMENSION(:,:,:), POINTER :: dcpc_s_in ...

SUBROUTINEcreate_mixing_section(section, ls_scf)

Create CP2K input section for the mixing of the density matrix to be used only with diagonalization methods, i.e. not with OT

Arguments:
POINTER
:: section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: ls_scf ...

SUBROUTINEmixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)

creates a mixing_storage

Arguments:
POINTER
:: mixing_store ...
POINTER
:: mixing_section ...
INTEGER,
INTENT(in)
:: mixing_method ...
REAL(dp),
INTENT(in)
:: ecut ...

SUBROUTINEmixing_storage_release(mixing_store)

releases a mixing_storage

Arguments:
POINTER
:: mixing_store ...