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(git:281339c)
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(git:281339c)
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Main mixed CDFT control type. More...
Data Fields | |
| integer | sim_step = -1 |
| integer | multiplicity = -1 |
| integer | nconstraint = -1 |
| integer | run_type = -1 |
| integer, dimension(:, :), allocatable | constraint_type |
| integer, dimension(:), pointer | source_list => NULL() |
| integer, dimension(:), pointer | dest_list => NULL() |
| integer, dimension(:), pointer | recv_bo => NULL() |
| integer, dimension(:), pointer | source_list_save => NULL() |
| integer, dimension(:), pointer | dest_list_save => NULL() |
| integer, dimension(:, :), pointer | source_list_bo => NULL() |
| integer, dimension(:, :), pointer | dest_list_bo => NULL() |
| integer, dimension(:, :), pointer | source_bo_save => NULL() |
| integer, dimension(:, :), pointer | dest_bo_save => NULL() |
| logical | is_pencil = .FALSE. |
| logical | dlb = .FALSE. |
| logical | is_special = .FALSE. |
| logical | first_iteration = .FALSE. |
| logical | calculate_metric = .FALSE. |
| logical | wfn_overlap_method = .FALSE. |
| logical | has_unit_metric = .FALSE. |
| logical | use_lowdin = .FALSE. |
| logical | do_ci = .FALSE. |
| logical | nonortho_coupling = .FALSE. |
| logical | identical_constraints = .FALSE. |
| logical | block_diagonalize = .FALSE. |
| real(kind=dp) | eps_rho_rspace = 0.0_dp |
| real(kind=dp) | sim_dt = 0.0_dp |
| real(kind=dp) | eps_svd = 0.0_dp |
| real(kind=dp), dimension(:, :, :), pointer | weight => NULL() |
| real(kind=dp), dimension(:, :, :), pointer | cavity => NULL() |
| type(cdft_control_type), pointer | cdft_control => NULL() |
| type(buffers), dimension(:), pointer | sendbuff => NULL() |
| type(cp_1d_r_p_type), dimension(:, :), allocatable | occupations |
| type(cp_blacs_env_type), pointer | blacs_env => NULL() |
| type(cp_logger_p_type), dimension(:), pointer | sub_logger => NULL() |
| type(mixed_cdft_result_type) | results = mixed_cdft_result_type() |
| type(mixed_cdft_work_type) | matrix = mixed_cdft_work_type() |
| type(mixed_cdft_dlb_type), pointer | dlb_control => NULL() |
| type(pw_env_type), pointer | pw_env => NULL() |
| type(qs_kind_type), dimension(:), pointer | qs_kind_set => NULL() |
Main mixed CDFT control type.
| sim_step | counter to keep track of the simulation step for MD |
| multiplicity | spin multiplicity |
| nconstraint | the number of constraints |
| run_type | what type of mixed CDFT simulation to perform |
| source_list | a list of processors which will send this processor data |
| dest_list | a list of processors which this processor will send data to |
| recv_bo | bounds of the data which this processor will receive (is_special = .FALSE.) |
| source_list_save | permanent copy of source_list which might get reallocated during load balancing |
| dest_list_save | permanent copy of dest_list which might get reallocated during load balancing |
| source_list_bo | bounds of the data which this processor will receive (is_special = .TRUE.) |
| dest_list_bo | bounds of the data this processor will send (is_special = .TRUE.) |
| source_bo_save | permanent copy of source_list_bo |
| deset_bo_save | permanent copy of dest_list_bo |
| is_pencil | flag controlling which scheme to use for constraint replication |
| dlb | flag to enable dynamic load balancing |
| is_special | another flag controlling which scheme to use for constraint replication |
| first_iteration | flag to mark the first iteration e.g. during MD to output information |
| calculate_metric | flag which determines if the coupling reliability metric should be computed |
| wnf_ovelap_method | flag to enable the wavefunction overlap method for computing the coupling |
| has_unit_metric | flag to determine if the basis set has unit metric |
| use_lowdin | flag which determines if Lowdin orthogonalization is used to compute the coupling |
| do_ci | flag which determines if a CDFT-CI calculation was requested |
| nonortho_coupling | flag which determines if the nonorthogonal CDFT interaction energies should be printed out |
| identical_constraints | flag which determines if the constraint definitions are identical across all CDFT states |
| block_diagonalize | flag which determines if the CDFT Hamiltonian should be block diagonalized |
| constraint_type | list of integers which determine what type of constraint should be applied to each constraint group |
| eps_rho_rspace | threshold to determine when the realspace density can be considered zero |
| sim_dt | timestep of the MD simulation |
| eps_svd | value that controls which matrix inversion method to use |
| weight | the constraint weight function |
| cavity | the confinement cavity: the weight function is nonzero only within the cavity |
| cdft_control | container for cdft_control_type |
| sendbuff | buffer that holds the data to be replicated |
| blacs_env | the blacs_env needed to redistribute arrays during a coupling calculation |
| results | container for mixed CDFT results |
| matrix | container for mixed CDFT work matrices |
| dlb_control | container for load balancing structures |
| qs_kind_set | the qs_kind_set needed to setup a confinement cavity |
| pw_env | the pw_env that holds the fully distributed realspace grid |
| occupations | occupation numbers in case non-uniform occupation |
Definition at line 204 of file mixed_cdft_types.F.
| integer mixed_cdft_types::mixed_cdft_type::sim_step = -1 |
Definition at line 205 of file mixed_cdft_types.F.
| integer mixed_cdft_types::mixed_cdft_type::multiplicity = -1 |
Definition at line 205 of file mixed_cdft_types.F.
| integer mixed_cdft_types::mixed_cdft_type::nconstraint = -1 |
Definition at line 205 of file mixed_cdft_types.F.
| integer mixed_cdft_types::mixed_cdft_type::run_type = -1 |
Definition at line 205 of file mixed_cdft_types.F.
| integer, dimension(:, :), allocatable mixed_cdft_types::mixed_cdft_type::constraint_type |
Definition at line 208 of file mixed_cdft_types.F.
| integer, dimension(:), pointer mixed_cdft_types::mixed_cdft_type::source_list => NULL() |
Definition at line 209 of file mixed_cdft_types.F.
| integer, dimension(:), pointer mixed_cdft_types::mixed_cdft_type::dest_list => NULL() |
Definition at line 209 of file mixed_cdft_types.F.
| integer, dimension(:), pointer mixed_cdft_types::mixed_cdft_type::recv_bo => NULL() |
Definition at line 209 of file mixed_cdft_types.F.
| integer, dimension(:), pointer mixed_cdft_types::mixed_cdft_type::source_list_save => NULL() |
Definition at line 209 of file mixed_cdft_types.F.
| integer, dimension(:), pointer mixed_cdft_types::mixed_cdft_type::dest_list_save => NULL() |
Definition at line 209 of file mixed_cdft_types.F.
| integer, dimension(:, :), pointer mixed_cdft_types::mixed_cdft_type::source_list_bo => NULL() |
Definition at line 212 of file mixed_cdft_types.F.
| integer, dimension(:, :), pointer mixed_cdft_types::mixed_cdft_type::dest_list_bo => NULL() |
Definition at line 212 of file mixed_cdft_types.F.
| integer, dimension(:, :), pointer mixed_cdft_types::mixed_cdft_type::source_bo_save => NULL() |
Definition at line 212 of file mixed_cdft_types.F.
| integer, dimension(:, :), pointer mixed_cdft_types::mixed_cdft_type::dest_bo_save => NULL() |
Definition at line 212 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::is_pencil = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::dlb = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::is_special = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::first_iteration = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::calculate_metric = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::wfn_overlap_method = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::has_unit_metric = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::use_lowdin = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::do_ci = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::nonortho_coupling = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::identical_constraints = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| logical mixed_cdft_types::mixed_cdft_type::block_diagonalize = .FALSE. |
Definition at line 214 of file mixed_cdft_types.F.
| real(kind=dp) mixed_cdft_types::mixed_cdft_type::eps_rho_rspace = 0.0_dp |
Definition at line 223 of file mixed_cdft_types.F.
| real(kind=dp) mixed_cdft_types::mixed_cdft_type::sim_dt = 0.0_dp |
Definition at line 223 of file mixed_cdft_types.F.
| real(kind=dp) mixed_cdft_types::mixed_cdft_type::eps_svd = 0.0_dp |
Definition at line 223 of file mixed_cdft_types.F.
| real(kind=dp), dimension(:, :, :), pointer mixed_cdft_types::mixed_cdft_type::weight => NULL() |
Definition at line 225 of file mixed_cdft_types.F.
| real(kind=dp), dimension(:, :, :), pointer mixed_cdft_types::mixed_cdft_type::cavity => NULL() |
Definition at line 225 of file mixed_cdft_types.F.
| type(cdft_control_type), pointer mixed_cdft_types::mixed_cdft_type::cdft_control => NULL() |
Definition at line 226 of file mixed_cdft_types.F.
| type(buffers), dimension(:), pointer mixed_cdft_types::mixed_cdft_type::sendbuff => NULL() |
Definition at line 227 of file mixed_cdft_types.F.
| type(cp_1d_r_p_type), dimension(:, :), allocatable mixed_cdft_types::mixed_cdft_type::occupations |
Definition at line 228 of file mixed_cdft_types.F.
| type(cp_blacs_env_type), pointer mixed_cdft_types::mixed_cdft_type::blacs_env => NULL() |
Definition at line 230 of file mixed_cdft_types.F.
| type(cp_logger_p_type), dimension(:), pointer mixed_cdft_types::mixed_cdft_type::sub_logger => NULL() |
Definition at line 231 of file mixed_cdft_types.F.
| type(mixed_cdft_result_type) mixed_cdft_types::mixed_cdft_type::results = mixed_cdft_result_type() |
Definition at line 232 of file mixed_cdft_types.F.
| type(mixed_cdft_work_type) mixed_cdft_types::mixed_cdft_type::matrix = mixed_cdft_work_type() |
Definition at line 233 of file mixed_cdft_types.F.
| type(mixed_cdft_dlb_type), pointer mixed_cdft_types::mixed_cdft_type::dlb_control => NULL() |
Definition at line 234 of file mixed_cdft_types.F.
| type(pw_env_type), pointer mixed_cdft_types::mixed_cdft_type::pw_env => NULL() |
Definition at line 235 of file mixed_cdft_types.F.
| type(qs_kind_type), dimension(:), pointer mixed_cdft_types::mixed_cdft_type::qs_kind_set => NULL() |
Definition at line 236 of file mixed_cdft_types.F.
1.9.8