(git:c5411e0)
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Data Fields | |
type(qs_outer_scf_type) | outer_scf |
integer | iter_count |
integer | cholesky_method |
integer | nelectron |
integer | method |
integer | mixing_method |
integer | nskip_mixing |
real(kind=dp) | iter_param |
real(kind=dp) | iter_delta |
real(kind=dp) | p_mix_alpha |
real(kind=dp) | sum_zeff_corr |
character(len=15) | iter_method |
complex(kind=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_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), dimension(:), pointer | qs_ot_env |
type(qs_diis_buffer_type), pointer | scf_diis_buffer |
type(subspace_env_type), pointer | subspace_env |
type(davidson_type), dimension(:), pointer | block_davidson_env |
type(fb_env_obj) | filter_matrix_env |
type(floating_basis_type) | floating_basis |
type(cp_fm_type), dimension(:), pointer | mom_ref_mo_coeff |
reference molecular orbitals for the maximum overlap method | |
type(cp_fm_type), dimension(:), pointer | mom_overlap |
MOM-related work matrices. | |
type(cp_fm_type), dimension(:), pointer | mom_s_mo_coeff |
Definition at line 95 of file qs_scf_types.F.
type(qs_outer_scf_type) qs_scf_types::qs_scf_env_type::outer_scf |
Definition at line 96 of file qs_scf_types.F.
integer qs_scf_types::qs_scf_env_type::iter_count |
Definition at line 97 of file qs_scf_types.F.
integer qs_scf_types::qs_scf_env_type::cholesky_method |
Definition at line 98 of file qs_scf_types.F.
integer qs_scf_types::qs_scf_env_type::nelectron |
Definition at line 98 of file qs_scf_types.F.
integer qs_scf_types::qs_scf_env_type::method |
Definition at line 98 of file qs_scf_types.F.
integer qs_scf_types::qs_scf_env_type::mixing_method |
Definition at line 98 of file qs_scf_types.F.
integer qs_scf_types::qs_scf_env_type::nskip_mixing |
Definition at line 98 of file qs_scf_types.F.
real(kind=dp) qs_scf_types::qs_scf_env_type::iter_param |
Definition at line 99 of file qs_scf_types.F.
real(kind=dp) qs_scf_types::qs_scf_env_type::iter_delta |
Definition at line 99 of file qs_scf_types.F.
real(kind=dp) qs_scf_types::qs_scf_env_type::p_mix_alpha |
Definition at line 99 of file qs_scf_types.F.
real(kind=dp) qs_scf_types::qs_scf_env_type::sum_zeff_corr |
Definition at line 99 of file qs_scf_types.F.
character(len=15) qs_scf_types::qs_scf_env_type::iter_method |
Definition at line 100 of file qs_scf_types.F.
complex(kind=dp), dimension(:, :, :), pointer qs_scf_types::qs_scf_env_type::cc_buffer |
Definition at line 101 of file qs_scf_types.F.
logical qs_scf_types::qs_scf_env_type::print_iter_line |
Definition at line 102 of file qs_scf_types.F.
logical qs_scf_types::qs_scf_env_type::skip_mixing |
Definition at line 102 of file qs_scf_types.F.
logical qs_scf_types::qs_scf_env_type::skip_diis |
Definition at line 102 of file qs_scf_types.F.
logical qs_scf_types::qs_scf_env_type::needs_ortho |
Definition at line 102 of file qs_scf_types.F.
type(mixing_storage_type), pointer qs_scf_types::qs_scf_env_type::mixing_store |
Definition at line 103 of file qs_scf_types.F.
type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::scf_work1 |
Definition at line 104 of file qs_scf_types.F.
type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::scf_work2 |
Definition at line 105 of file qs_scf_types.F.
type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::ortho |
Definition at line 105 of file qs_scf_types.F.
type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::ortho_m1 |
Definition at line 105 of file qs_scf_types.F.
type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::s_half |
Definition at line 105 of file qs_scf_types.F.
type(cp_fm_type), pointer qs_scf_types::qs_scf_env_type::s_minus_one |
Definition at line 105 of file qs_scf_types.F.
type(krylov_space_type), pointer qs_scf_types::qs_scf_env_type::krylov_space |
Definition at line 106 of file qs_scf_types.F.
type(dbcsr_p_type), dimension(:, :), pointer qs_scf_types::qs_scf_env_type::p_delta |
Definition at line 107 of file qs_scf_types.F.
type(dbcsr_p_type), dimension(:, :), pointer qs_scf_types::qs_scf_env_type::p_mix_new |
Definition at line 107 of file qs_scf_types.F.
type(dbcsr_type), pointer qs_scf_types::qs_scf_env_type::ortho_dbcsr |
Definition at line 108 of file qs_scf_types.F.
type(dbcsr_type), pointer qs_scf_types::qs_scf_env_type::buf1_dbcsr |
Definition at line 108 of file qs_scf_types.F.
type(dbcsr_type), pointer qs_scf_types::qs_scf_env_type::buf2_dbcsr |
Definition at line 108 of file qs_scf_types.F.
type(preconditioner_p_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::ot_preconditioner |
Definition at line 109 of file qs_scf_types.F.
type(qs_ot_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::qs_ot_env |
Definition at line 110 of file qs_scf_types.F.
type(qs_diis_buffer_type), pointer qs_scf_types::qs_scf_env_type::scf_diis_buffer |
Definition at line 111 of file qs_scf_types.F.
type(subspace_env_type), pointer qs_scf_types::qs_scf_env_type::subspace_env |
Definition at line 112 of file qs_scf_types.F.
type(davidson_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::block_davidson_env |
Definition at line 113 of file qs_scf_types.F.
type(fb_env_obj) qs_scf_types::qs_scf_env_type::filter_matrix_env |
Definition at line 114 of file qs_scf_types.F.
type(floating_basis_type) qs_scf_types::qs_scf_env_type::floating_basis |
Definition at line 115 of file qs_scf_types.F.
type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::mom_ref_mo_coeff |
reference molecular orbitals for the maximum overlap method
Definition at line 117 of file qs_scf_types.F.
type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::mom_overlap |
MOM-related work matrices.
Definition at line 119 of file qs_scf_types.F.
type(cp_fm_type), dimension(:), pointer qs_scf_types::qs_scf_env_type::mom_s_mo_coeff |
Definition at line 119 of file qs_scf_types.F.