(git:c5411e0)
|
Data Fields | |
integer | nspins = 0 |
integer | natoms = 0 |
integer | nelectron_total = 0 |
integer, dimension(2) | nelectron_spin = 0 |
real(kind=dp), dimension(2) | mu_spin = 0.0_dp |
real(kind=dp), dimension(2) | homo_spin = 0.0_dp |
real(kind=dp), dimension(2) | lumo_spin = 0.0_dp |
type(ls_mat_history_type) | scf_history = ls_mat_history_type(matrix=null()) |
integer | extrapolation_order = -1 |
logical | has_unit_metric = .FALSE. |
logical | curvy_steps = .FALSE. |
integer | s_preconditioner_type = 0 |
integer | s_inversion_type = 0 |
integer | purification_method = 0 |
integer | sign_method = 0 |
integer | sign_order = 0 |
logical | sign_symmetric = .FALSE. |
integer | submatrix_sign_method = -1 |
integer | s_sqrt_method = 0 |
integer | s_sqrt_order = 0 |
logical | needs_s_inv = .FALSE. |
logical | has_s_preconditioner = .FALSE. |
logical | fixed_mu = .FALSE. |
logical | dynamic_threshold = .FALSE. |
logical | check_s_inv = .FALSE. |
logical | restart_read = .FALSE. |
logical | restart_write = .FALSE. |
logical | non_monotonic = .FALSE. |
real(kind=dp) | eps_filter = 0.0_dp |
real(kind=dp) | eps_scf = 0.0_dp |
real(kind=dp) | eps_lanczos = 0.0_dp |
integer | max_iter_lanczos = 0 |
real(kind=dp) | mixing_fraction = 0.0_dp |
integer | max_scf = 0 |
logical | ls_diis = .FALSE. |
integer | iter_ini_diis = 0 |
integer | nmixing = 0 |
integer | max_diis = 0 |
real(kind=dp) | eps_diis = 0.0_dp |
real(kind=dp) | energy_init = 0.0_dp |
type(dbcsr_type) | matrix_s_inv |
type(dbcsr_type) | matrix_s |
type(dbcsr_type) | matrix_bs_sqrt |
type(dbcsr_type) | matrix_bs_sqrt_inv |
type(dbcsr_type) | matrix_s_sqrt |
type(dbcsr_type) | matrix_s_sqrt_inv |
type(dbcsr_type), dimension(:), allocatable | matrix_ks |
type(dbcsr_type), dimension(:), allocatable | matrix_p |
logical | report_all_sparsities = .FALSE. |
logical | perform_mu_scan = .FALSE. |
logical | use_s_sqrt = .FALSE. |
type(ls_mstruct_type) | ls_mstruct |
type(ls_scf_curvy_type) | curvy_data = ls_scf_curvy_type(matrix_dp=null(), matrix_p=null(), matrix_psave=null(), matrix_bch=null()) |
type(chebyshev_type) | chebyshev = chebyshev_type() |
logical | do_rho_mixing = .FALSE. |
integer | density_mixing_method = 0 |
type(mixing_storage_type), pointer | mixing_store => NULL() |
logical | do_transport = .FALSE. |
logical | do_pexsi = .FALSE. |
logical | calculate_forces = .FALSE. |
type(lib_pexsi_env) | pexsi |
type(mp_para_env_type), pointer | para_env => NULL() |
logical | do_pao = .FALSE. |
type(pao_env_type) | pao_env |
Definition at line 88 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::nspins = 0 |
Definition at line 89 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::natoms = 0 |
Definition at line 89 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::nelectron_total = 0 |
Definition at line 90 of file dm_ls_scf_types.F.
integer, dimension(2) dm_ls_scf_types::ls_scf_env_type::nelectron_spin = 0 |
Definition at line 91 of file dm_ls_scf_types.F.
real(kind=dp), dimension(2) dm_ls_scf_types::ls_scf_env_type::mu_spin = 0.0_dp |
Definition at line 92 of file dm_ls_scf_types.F.
real(kind=dp), dimension(2) dm_ls_scf_types::ls_scf_env_type::homo_spin = 0.0_dp |
Definition at line 93 of file dm_ls_scf_types.F.
real(kind=dp), dimension(2) dm_ls_scf_types::ls_scf_env_type::lumo_spin = 0.0_dp |
Definition at line 94 of file dm_ls_scf_types.F.
type(ls_mat_history_type) dm_ls_scf_types::ls_scf_env_type::scf_history = ls_mat_history_type(matrix=null()) |
Definition at line 97 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::extrapolation_order = -1 |
Definition at line 98 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::has_unit_metric = .FALSE. |
Definition at line 100 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::curvy_steps = .FALSE. |
Definition at line 102 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::s_preconditioner_type = 0 |
Definition at line 103 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::s_inversion_type = 0 |
Definition at line 104 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::purification_method = 0 |
Definition at line 105 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::sign_method = 0 |
Definition at line 106 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::sign_order = 0 |
Definition at line 107 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::sign_symmetric = .FALSE. |
Definition at line 108 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::submatrix_sign_method = -1 |
Definition at line 109 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::s_sqrt_method = 0 |
Definition at line 110 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::s_sqrt_order = 0 |
Definition at line 111 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::needs_s_inv = .FALSE. |
Definition at line 113 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::has_s_preconditioner = .FALSE. |
Definition at line 113 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::fixed_mu = .FALSE. |
Definition at line 113 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::dynamic_threshold = .FALSE. |
Definition at line 113 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::check_s_inv = .FALSE. |
Definition at line 113 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::restart_read = .FALSE. |
Definition at line 115 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::restart_write = .FALSE. |
Definition at line 115 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::non_monotonic = .FALSE. |
Definition at line 115 of file dm_ls_scf_types.F.
real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_filter = 0.0_dp |
Definition at line 116 of file dm_ls_scf_types.F.
real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_scf = 0.0_dp |
Definition at line 116 of file dm_ls_scf_types.F.
real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_lanczos = 0.0_dp |
Definition at line 118 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::max_iter_lanczos = 0 |
Definition at line 119 of file dm_ls_scf_types.F.
real(kind=dp) dm_ls_scf_types::ls_scf_env_type::mixing_fraction = 0.0_dp |
Definition at line 121 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::max_scf = 0 |
Definition at line 122 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::ls_diis = .FALSE. |
Definition at line 123 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::iter_ini_diis = 0 |
Definition at line 124 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::nmixing = 0 |
Definition at line 125 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::max_diis = 0 |
Definition at line 125 of file dm_ls_scf_types.F.
real(kind=dp) dm_ls_scf_types::ls_scf_env_type::eps_diis = 0.0_dp |
Definition at line 126 of file dm_ls_scf_types.F.
real(kind=dp) dm_ls_scf_types::ls_scf_env_type::energy_init = 0.0_dp |
Definition at line 127 of file dm_ls_scf_types.F.
type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s_inv |
Definition at line 129 of file dm_ls_scf_types.F.
type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s |
Definition at line 130 of file dm_ls_scf_types.F.
type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_bs_sqrt |
Definition at line 131 of file dm_ls_scf_types.F.
type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_bs_sqrt_inv |
Definition at line 131 of file dm_ls_scf_types.F.
type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s_sqrt |
Definition at line 132 of file dm_ls_scf_types.F.
type(dbcsr_type) dm_ls_scf_types::ls_scf_env_type::matrix_s_sqrt_inv |
Definition at line 132 of file dm_ls_scf_types.F.
type(dbcsr_type), dimension(:), allocatable dm_ls_scf_types::ls_scf_env_type::matrix_ks |
Definition at line 133 of file dm_ls_scf_types.F.
type(dbcsr_type), dimension(:), allocatable dm_ls_scf_types::ls_scf_env_type::matrix_p |
Definition at line 134 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::report_all_sparsities = .FALSE. |
Definition at line 136 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::perform_mu_scan = .FALSE. |
Definition at line 136 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::use_s_sqrt = .FALSE. |
Definition at line 136 of file dm_ls_scf_types.F.
type(ls_mstruct_type) dm_ls_scf_types::ls_scf_env_type::ls_mstruct |
Definition at line 138 of file dm_ls_scf_types.F.
type(ls_scf_curvy_type) dm_ls_scf_types::ls_scf_env_type::curvy_data = ls_scf_curvy_type(matrix_dp=null(), matrix_p=null(), matrix_psave=null(), matrix_bch=null()) |
Definition at line 139 of file dm_ls_scf_types.F.
type(chebyshev_type) dm_ls_scf_types::ls_scf_env_type::chebyshev = chebyshev_type() |
Definition at line 142 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::do_rho_mixing = .FALSE. |
Definition at line 144 of file dm_ls_scf_types.F.
integer dm_ls_scf_types::ls_scf_env_type::density_mixing_method = 0 |
Definition at line 145 of file dm_ls_scf_types.F.
type(mixing_storage_type), pointer dm_ls_scf_types::ls_scf_env_type::mixing_store => NULL() |
Definition at line 146 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::do_transport = .FALSE. |
Definition at line 148 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::do_pexsi = .FALSE. |
Definition at line 149 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::calculate_forces = .FALSE. |
Definition at line 151 of file dm_ls_scf_types.F.
type(lib_pexsi_env) dm_ls_scf_types::ls_scf_env_type::pexsi |
Definition at line 153 of file dm_ls_scf_types.F.
type(mp_para_env_type), pointer dm_ls_scf_types::ls_scf_env_type::para_env => NULL() |
Definition at line 155 of file dm_ls_scf_types.F.
logical dm_ls_scf_types::ls_scf_env_type::do_pao = .FALSE. |
Definition at line 156 of file dm_ls_scf_types.F.
type(pao_env_type) dm_ls_scf_types::ls_scf_env_type::pao_env |
Definition at line 157 of file dm_ls_scf_types.F.