File DensityMatrixGuessCalculator.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
-
namespace
Scine This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
-
namespace
Utils -
class
DensityMatrixGuessCalculator - #include <DensityMatrixGuessCalculator.h>
Interface for the calculation of the density matrix guess in SCF calculations.
Public Functions
-
virtual
~DensityMatrixGuessCalculator()¶
-
virtual DensityMatrix
calculateGuess() const = 0¶
-
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.
-
virtual
-
class
-
namespace