randomize_wf -add random numbers to the electronic wavefunctions

SYNOPSIS

  randomize_wf [amplitude]

DESCRIPTION

The randomize_wf command changes the electronic wavefunctions by random amounts proportional to the amplitude given as an argument. The default value of the amplitude is 0.1.

The randomize_wf command is used before starting a calculation of the electronic ground state of a system having a high symmetry (such as e.g. small molecules). High symmetry can cause a minimization of the electronic energy to get stopped on a saddle point of the energy functional. The randomize_wf command allows to avoid this problem.

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