next up previous contents index
Next: FDE with hybrid and Up: Options Previous: Embedding energy error   Contents   Index


Restarting

The script FDE checks in the current directory for previous FDE calculations. If these are present, then the FDE calculation will be restarted from the last iteration found. The directories ISOLATED_SUBSYSTEM_A and ISOLATED_SUBSYSTEM_B will be overwritten by the converged calculations from previous run. The energy and the orbital from the isolated systems are saved in the current directory in the files: isolated_energy.ks, mos_A.ks and mos_B.ks.

Note that a restart is possible only if the same subsystem definition and the same basis set are used (e.g. the same -p flag and the -s or -m flag). Other flags, e.g. kinetic and xc-functionals and convergence paramters, can be instead modified.

As all the options are saved in the fde.input file, to restart a FDE calculation the FDE script can be inkoved without any parameters.

To force a calculation from scratch use:

                     FDE -p 3 --scratch


Table 15.1: Other options in the shell script FDE
-d or --dipole dipole=1 dipole moment each step
-v or --verbose shows more informations
--save-mos save-mos=1 save the MOs of both subsystems
for each step
--save-matrix save-matrix=1 save fde matrices
in each step
--help list all commands



next up previous contents index
Next: FDE with hybrid and Up: Options Previous: Embedding energy error   Contents   Index
TURBOMOLE