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ASP-HS

Atomic structure packages (ATSP2K, GRASP2K) helper scripts

General Purpose Scripts

anaATSP2K_func.sh

Short functions that return various floats from ATSP2K output assuming standard file names (.).

  • default usage:
    • argument 1: file root name.
    • argument 2 (for hfs and bpci): J1 value in format Int or Int/2.
    • argument 3 (for hfs): J2 value in format Int or Int/2
  • functions beginning with D: functions that compute differential effects (first - second)
    • argument 1: first state file root name.
    • argument 2: J value for first state (in format Int or Int/2.)
    • argument 3: second state file root name.
    • argument 4: J value for second state (in format Int or Int/2.)

anaGRASP_func.sh

Short functions that return various floats from GRASP2K output assuming standard file names (.).

  • default usage:
    • argument 1: file root name.
    • argument 2: J value in format Int or Int/2.
    • argument 3: index of the level in the J block
  • functions beginning with D: functions that compute differential effects (first - second)
    • argument 1-3: as above for first state
    • argument 4-6: as above for second state

anaRelCorr_func.sh

Short functions that return difference between parameters computed with GRASP and ATSP2K

  • default usage:
    • argument 1: GRASP file root name.
    • argument 2: J value in format Int or Int/2.
    • argument 3: index of level in block J
    • argument 4: ATSP2K file root name
    • argument 5: J value in format Int or Int/2.

nrcfg (and tnrcfg)

Check number of configuration state functions in .c files (given in argument). nrcfg allows several .c files as arguments. nrcfg provides #CSF/block, tnrcfg provides the total #CSF.

PLOT_conv_mchf

Read file containing stderr of mchf (ATSP2K) and generate pdf and eps of the convergence of the energy and of the squared energy increment as a function of the iteration number.

Note: it would probably work if the stdout and stderr are saved in the same file but it is not tested.

  • argument 1: root file name (reads .err)

weights (ASTP2K)

Calculate configuration weights and cumulated weights using .l file

  • argument 1: root name of the target
  • argument 2: root name of the .c file containing the configuration to be condsidered

W2C:

Weights to configuration list

W2C_ref (ATSP):

Read a file containing a set of configurations line by line and form the .c file containing all CSFs of those configurations for a specific LS

Note: this script is better behaved that the other of his family. This is due to a lot of line duplication between them.

  • argument 1: .weight file (e.g. std out of weights)
  • argument 2: number of lines (configurations) consider to form the list
  • argument 3: term as provided to lsgen
W2BPC_ref (ATSP):

Read a file containing a set of configurations line by line and form the .c file containing all CSFs of those configurations for a range of Js in LS coupling

  • argument 1: .weight file (e.g. std out of weights)
  • argument 2: number of lines (configurations) consider to form the list
  • argument 3: J min
  • argument 4: J max
W2RC_ref (GRASP):

Read a file containing a set of configurations line by line and form the .c file containing all CSFs of those configurations for a range of Js in jj coupling

  • argument 1: .weight file (e.g. std out of weights)
  • argument 2: number of lines (configurations) consider to form the list
  • argument 3: J min
  • argument 4: J max
W2BPC_SDred (ATSP): (similar to extend with Breit option)

Read a file containing a set of configurations line by line and form the .c file containing all CSFs interacting with those configurations for a range of Js in LS coupling

  • argument 1: .weight file (e.g. std out of weights)
  • argument 2: number of lines (configurations) consider to form the list
  • argument 3: J min
  • argument 4: J max
  • argument 5: n max
  • argument 6: l max (integer)

Examples and templates of useful scripts

Most of the following scripts cannot be used as black boxes and usually necessitate modifications for specific cases.

Automatic_sub_Hydra/*

Automatically submit jobs executing various programs if the necessary input files are ok. Requested ressources are set as linear functions of the total number of CSF in the .c list.

  • argument 1: label for the calculation (also used for the WORK directory)

Table_generators/*

Self explanatory names. No argument needed. See headers to edit.