Class Scine::Utils::DensityMatrixGuessCalculator

class DensityMatrixGuessCalculator

Interface for the calculation of the density matrix guess in SCF calculations.

Public Functions

virtual void setNElectrons(int nElectrons) = 0

This function sets the number of electrons.

This is used in the initialize() function of the calculation method. Necessary if the structure is changed, for example. Previously the number of electrons was a const-reference to an unsigned int. This caused some problems with gcc-7.3.0 and thus we decided to change it to an int and to provide a setter method.

Parameters

• nElectrons: new number of electrons.