module that contains the definitions of the scf types
source: qs_scf_types.FINTEGER |
:: | block_davidson_diag_method_nr = 5 | |
INTEGER |
:: | block_krylov_diag_method_nr = 4 | |
INTEGER |
:: | filter_matrix_diag_method_nr = 20 | |
INTEGER |
:: | general_diag_method_nr = 1 | |
INTEGER |
:: | ot_diag_method_nr = 3 | |
INTEGER |
:: | ot_method_nr = 10 | |
INTEGER |
:: | special_diag_method_nr = 2 |
...
INTEGER |
:: | nkrylov | ... | |
INTEGER |
:: | nblock | ... | |
INTEGER |
:: | nmo_conv | ... | |
INTEGER |
:: | nmo_nc | ... | |
INTEGER |
:: | max_iter | ... | |
LOGICAL |
:: | always_check_conv | ... | |
REAL(dp) |
:: | eps_std_diag | ... | |
REAL(dp) |
:: | eps_conv | ... | |
REAL(dp) |
:: | eps_adapt | ... | |
REAL(dp) |
:: | max_res_norm | ... | |
REAL(dp) |
:: | min_res_norm | ... | |
REAL(dp), |
DIMENSION(:), POINTER | :: | c_eval | ... |
REAL(dp), |
DIMENSION(:), POINTER | :: | t_eval | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | v_mat | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | mo_conv | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | mo_refine | ... |
TYPE(cp_fm_type), |
POINTER | :: | tmp_mat | ... |
TYPE(cp_fm_type), |
POINTER | :: | block1_mat | ... |
TYPE(cp_fm_type), |
POINTER | :: | block2_mat | ... |
TYPE(cp_fm_type), |
POINTER | :: | block3_mat | ... |
TYPE(cp_fm_type), |
POINTER | :: | block4_mat | ... |
TYPE(cp_fm_type), |
POINTER | :: | block5_mat | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | c_vec | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | chc_mat | ... |
...
TYPE(qs_outer_scf_type) |
:: | outer_scf | ... | |
INTEGER |
:: | ref_count | ... | |
INTEGER |
:: | id_nr | ... | |
INTEGER |
:: | print_count | ... | |
INTEGER |
:: | iter_count | ... | |
INTEGER |
:: | cholesky_method | ... | |
INTEGER |
:: | nelectron | ... | |
INTEGER |
:: | method | ... | |
INTEGER |
:: | mixing_method | ... | |
INTEGER |
:: | nskip_mixing | ... | |
REAL(dp) |
:: | iter_param | ... | |
REAL(dp) |
:: | iter_delta | ... | |
REAL(dp) |
:: | p_mix_alpha | ... | |
CHARACTER(15) |
:: | iter_method | ... | |
COMPLEX(dp), |
DIMENSION(:,:,:), POINTER | :: | cc_buffer | ... |
LOGICAL |
:: | print_iter_line | ... | |
LOGICAL |
:: | skip_mixing | ... | |
LOGICAL |
:: | skip_diis | ... | |
LOGICAL |
:: | needs_ortho | ... | |
TYPE(mixing_storage_type), |
POINTER | :: | mixing_store | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | scf_work1 | ... |
TYPE(cp_fm_type), |
POINTER | :: | scf_work2 | ... |
TYPE(cp_fm_type), |
POINTER | :: | ortho | ... |
TYPE(cp_fm_type), |
POINTER | :: | ortho_m1 | ... |
TYPE(cp_fm_type), |
POINTER | :: | s_half | ... |
TYPE(cp_fm_type), |
POINTER | :: | s_minus_one | ... |
TYPE(krylov_space_type), |
POINTER | :: | krylov_space | ... |
TYPE(dbcsr_p_type), |
DIMENSION(:,:), POINTER | :: | p_delta | ... |
TYPE(dbcsr_p_type), |
DIMENSION(:,:), POINTER | :: | p_mix_new | ... |
TYPE(dbcsr_type), |
POINTER | :: | ortho_dbcsr | ... |
TYPE(dbcsr_type), |
POINTER | :: | buf1_dbcsr | ... |
TYPE(dbcsr_type), |
POINTER | :: | buf2_dbcsr | ... |
TYPE(preconditioner_p_type), |
DIMENSION(:), POINTER | :: | ot_preconditioner | ... |
TYPE(qs_ot_type), |
POINTER, DIMENSION(:) | :: | qs_ot_env | ... |
TYPE(qs_diis_buffer_type), |
POINTER | :: | scf_diis_buffer | ... |
TYPE(subspace_env_type), |
POINTER | :: | subspace_env | ... |
TYPE(davidson_type), |
POINTER, DIMENSION(:) | :: | block_davidson_env | ... |
TYPE(fb_env_obj) |
:: | filter_matrix_env | ... | |
TYPE(floating_basis_type) |
:: | floating_basis | ... | |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | mom_ref_mo_coeff | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | mom_overlap | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | mom_s_mo_coeff | ... |
...
INTEGER |
:: | max_iter | ... | |
INTEGER |
:: | mixing_method | ... | |
REAL(dp) |
:: | eps_diag_sub | ... | |
REAL(dp) |
:: | eps_ene | ... | |
REAL(dp) |
:: | eps_adapt | ... | |
TYPE(dbcsr_p_type), |
DIMENSION(:), POINTER | :: | p_matrix_store | ... |
TYPE(dbcsr_p_type), |
DIMENSION(:,:), POINTER | :: | p_matrix_mix | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | chc_mat | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | c_vec | ... |
TYPE(cp_fm_p_type), |
DIMENSION(:), POINTER | :: | c0 | ... |
TYPE(mixing_storage_type), |
POINTER | :: | mixing_store | ... |
creates subspace-rotation environment
TYPE(subspace_env_type), |
POINTER |
:: | subspace_env | ... | |
TYPE(section_vals_type), |
POINTER |
:: | scf_section | ... | |
REAL(dp), |
INTENT(in) |
:: | ecut | ... |
creates krylov space
TYPE(krylov_space_type), |
POINTER |
:: | krylov_space | ... | |
TYPE(section_vals_type), |
POINTER |
:: | scf_section | ... |
allocates and initialize an scf_env
TYPE(qs_scf_env_type), |
POINTER |
:: | scf_env | the scf env to initialize |
function to be called to inform the scf_env about changes
TYPE(qs_scf_env_type), |
POINTER |
:: | scf_env | the scf env to inform |
releases an scf_env (see doc/ReferenceCounting.html)
TYPE(qs_scf_env_type), |
POINTER |
:: | scf_env | the environment to release |
retains an scf_env (see doc/ReferenceCounting.html)
TYPE(qs_scf_env_type), |
POINTER |
:: | scf_env | the environment to retain |
wrapper for temporary and cached objects used in the scf iteration
INTEGER |
:: | iter_count | ... | |
LOGICAL |
:: | deallocate_jacobian | ... | |
REAL(dp), |
DIMENSION(:), POINTER | :: | energy | ... |
REAL(dp), |
DIMENSION(:,:), POINTER | :: | variables | ... |
REAL(dp), |
DIMENSION(:,:), POINTER | :: | gradient | ... |
REAL(dp), |
DIMENSION(:,:), POINTER | :: | inv_jacobian | ... |
INTEGER, |
DIMENSION(:), POINTER | :: | count | ... |