Types for mixed CDFT calculations

source: mixed_cdft_types.FLoading...

Container for constraint settings to check consistency of force_evals

Main mixed CDFT control type

inits the given mixed_cdft_type

releases the given mixed_cdft_type

Container for constraint settings to check consistency of force_evals

LOGICAL |
:: | is_spherical | ... | |

LOGICAL |
:: | is_odd | ... | |

LOGICAL, |
DIMENSION(:,:), POINTER | :: | sb | ... |

INTEGER |
:: | nbecke | ... | |

INTEGER |
:: | max_nkinds | ... | |

INTEGER, |
DIMENSION(2,3) | :: | bo | ... |

INTEGER, |
DIMENSION(:), POINTER | :: | grid_span | ... |

INTEGER, |
DIMENSION(:), POINTER | :: | spherical | ... |

INTEGER, |
DIMENSION(:), POINTER | :: | odd | ... |

INTEGER, |
DIMENSION(:,:), POINTER | :: | si | ... |

INTEGER, |
DIMENSION(:,:), POINTER | :: | rs_dims | ... |

INTEGER, |
DIMENSION(:,:), POINTER | :: | atoms | ... |

INTEGER, |
DIMENSION(:,:), POINTER | :: | npts | ... |

REAL(dp) |
:: | radius | ... | |

REAL(dp), |
DIMENSION(:), POINTER | :: | cutoff | ... |

REAL(dp), |
DIMENSION(:), POINTER | :: | rel_cutoff | ... |

REAL(dp), |
DIMENSION(:,:), POINTER | :: | sr | ... |

REAL(dp), |
DIMENSION(:,:), POINTER | :: | coeffs | ... |

REAL(dp), |
DIMENSION(:,:), POINTER | :: | cutoffs | ... |

REAL(dp), |
DIMENSION(:,:), POINTER | :: | radii | ... |

Main mixed CDFT control type

INTEGER |
:: | sim_step | counter to keep track of the simulation step for MD | |

INTEGER |
:: | multiplicity | spin multiplicity | |

INTEGER |
:: | nconstraint | the number of constraints | |

INTEGER, |
DIMENSION(:,:), ALLOCATABLE | :: | constraint_type | list of integers which determine what type of constraint should be applied to each constraint group |

INTEGER, |
POINTER, DIMENSION(:) | :: | source_list | a list of processors which will send this processor data |

INTEGER, |
POINTER, DIMENSION(:) | :: | dest_list | a list of processors which this processor will send data to |

INTEGER, |
POINTER, DIMENSION(:) | :: | recv_bo | bounds of the data which this processor will receive (is_special = .FALSE.) |

INTEGER, |
POINTER, DIMENSION(:) | :: | source_list_save | permanent copy of source_list which might get reallocated during load balancing |

INTEGER, |
POINTER, DIMENSION(:) | :: | dest_list_save | permanent copy of dest_list which might get reallocated during load balancing |

INTEGER, |
POINTER, DIMENSION(:,:) | :: | source_list_bo | bounds of the data which this processor will receive (is_special = .TRUE.) |

INTEGER, |
POINTER, DIMENSION(:,:) | :: | dest_list_bo | bounds of the data this processor will send (is_special = .TRUE.) |

INTEGER, |
POINTER, DIMENSION(:,:) | :: | source_bo_save | permanent copy of source_list_bo |

INTEGER, |
POINTER, DIMENSION(:,:) | :: | dest_bo_save | ... |

LOGICAL |
:: | is_pencil | flag controlling which scheme to use for constraint replication | |

LOGICAL |
:: | dlb | flag to enable dynamic load balancing | |

LOGICAL |
:: | is_special | another flag controlling which scheme to use for constraint replication | |

LOGICAL |
:: | first_iteration | flag to mark the first iteration e.g. during MD to output information | |

LOGICAL |
:: | calculate_metric | flag which determines if the coupling reliablity metric should be computed | |

LOGICAL |
:: | wfn_overlap_method | ... | |

LOGICAL |
:: | has_unit_metric | flag to determine if the basis set has unit metric | |

LOGICAL |
:: | is_parallel | flag which determines if the mixed CDFT calculation is parallel or serial mode | |

LOGICAL |
:: | use_lowdin | flag which determines if Lowdin orthogonalization is used to compute the coupling | |

LOGICAL |
:: | do_ci | flag which determines if a CDFT-CI calculation was requested | |

LOGICAL |
:: | nonortho_coupling | flag which determines if the nonorthogonal CDFT interaction energies should be printed out | |

LOGICAL |
:: | identical_constraints | flag which determines if the constraint definitions are identical across all CDFT states | |

REAL(dp) |
:: | eps_rho_rspace | threshold to determine when the realspace density can be considered zero | |

REAL(dp) |
:: | sim_dt | timestep of the MD simulation | |

REAL(dp) |
:: | eps_svd | value that controls which matrix inversion method to use | |

REAL(dp), |
POINTER, DIMENSION(:,:,:) | :: | weight | the constraint weight function |

REAL(dp), |
POINTER, DIMENSION(:,:,:) | :: | cavity | the confinement cavity: the weight function is nonzero only within the cavity |

TYPE(becke_constraint_type), |
POINTER | :: | becke_control | container for becke_constraint_type |

TYPE(buffers), |
DIMENSION(:), POINTER | :: | sendbuff | buffer that holds the data to be replicated |

TYPE(cp_1d_r_p_type), |
ALLOCATABLE, DIMENSION(:,:) | :: | occupations | occupation numbers in case non-uniform occupation |

TYPE(cp_blacs_env_type), |
POINTER | :: | blacs_env | the blacs_env needed to redistribute arrays during a coupling calculation |

TYPE(cp_logger_p_type), |
DIMENSION(:), POINTER | :: | sub_logger | ... |

TYPE(mixed_cdft_dlb_type), |
POINTER | :: | dlb_control | container for load balancing structures |

TYPE(pw_env_type), |
POINTER | :: | pw_env | the pw_env that holds the fully distributed realspace grid |

TYPE(qs_kind_type), |
DIMENSION(:), POINTER | :: | qs_kind_set | the qs_kind_set needed to setup a confinement cavity |

inits the given mixed_cdft_type

TYPE(mixed_cdft_type), |
POINTER |
:: | cdft_control | the object to init |

releases the given mixed_cdft_type

TYPE(mixed_cdft_type), |
POINTER |
:: | cdft_control | the object to release |

Buffers for load balancing

INTEGER |
:: | rank | indices of the processors the data in this buffer should be sent to | |

INTEGER |
:: | tag | mpi tags for the messages to send | |

REAL(dp), |
POINTER, DIMENSION(:,:,:) | :: | cavity | the cavity to send |

REAL(dp), |
POINTER, DIMENSION(:,:,:) | :: | weight | the weight to send |

REAL(dp), |
POINTER, DIMENSION(:,:,:,:) | :: | gradients | the gradients to send |

Load balancing control for mixed CDFT calculation

INTEGER |
:: | my_source | index of the processor which will send this processor data | |

INTEGER |
:: | distributed | bounds that determine which grid points this processor will compute after applying load balancing (is_special = .FALSE.) | |

INTEGER |
:: | my_dest_repl | the dest_list arrays of all processors which send additional work to this processor (indices of the processors where the redistributed slices should be returned) | |

INTEGER |
:: | dest_tags_repl | tags for the send messages (is_special = .FALSE.) | |

INTEGER |
:: | more_work | allow heavily overloaded processors to redistribute more_work slices | |

INTEGER, |
DIMENSION(:), POINTER | :: | bo | bounds of the data that this processor will send to other processors which tells the receivers how to rearrange the data correctly |

INTEGER, |
DIMENSION(:), POINTER | :: | expected_work | a list of the estimated work per processor |

INTEGER, |
DIMENSION(:), POINTER | :: | prediction_error | the difference between the estimated and actual work per processor |

INTEGER, |
DIMENSION(:,:), POINTER | :: | target_list | a list of processors to send data and the size of data to send |

LOGICAL |
:: | recv_work | flag that determines if this processor will receive data from others | |

LOGICAL |
:: | send_work | flag that determines if this processor will send data to others | |

LOGICAL, |
DIMENSION(:), POINTER | :: | recv_work_repl | list of processor indices where this processor will send data during load balancing |

REAL(dp) |
:: | load_scale | allow underloaded processors to accept load_scale additional work | |

REAL(dp) |
:: | very_overloaded | value to determine which processors are heavily overloaded | |

REAL(dp), |
POINTER, DIMENSION(:,:,:) | :: | cavity | the cavity that this processor builds in addition to its own cavity defined on the grid points which were redistributed to this processor |

REAL(dp), |
POINTER, DIMENSION(:,:,:) | :: | weight | the weight that this processor builds in addition to its own weight |

REAL(dp), |
POINTER, DIMENSION(:,:,:,:) | :: | gradients | the gradients that this processor builds in addition to its own gradients |

TYPE(buffers), |
DIMENSION(:), POINTER | :: | sendbuff | ... |

TYPE(p_buffers), |
DIMENSION(:), POINTER | :: | recvbuff | ... |

TYPE(repl_info), |
DIMENSION(:), POINTER | :: | recv_info | additional information on the data this processor will receive |