File EdiisDiisModifier.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.
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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.
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namespace
Utils -
class
EdiisDiisModifier: public Scine::Utils::ScfModifier - #include <EdiisDiisModifier.h>
Class to use the EDIIS + DIIS combination as in Gaussian. Garza, Scuseria, J Chem Phys 137 (2012) 054110: “In the default EDIIS + DIIS procedure in Gaussian, EDIIS is used when the largest DIIS error (errMax) is greater than 10^-1 a.u. but DIIS is employed when this error goes below 10^-4 a.u. In between these values, the EDIIS and DIIS coefficients are weighted such that c = 10(errorMax) C(EDIIS) + (1-10(errorMax))c(DIIS); however, if the error of the last cycle is 10% greater than the minimum error, pure EDIIS is used.”
Public Functions
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EdiisDiisModifier()¶
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void
onOverlapCalculated()¶
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void
onFockCalculated()¶
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void
setSpaceSize(unsigned n)¶
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void
initialize() Initialize the SCF Modifier, to be overridden if necessary by the derived class.
Private Functions
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bool
sameNumberOfElectronsInMethodAndInDensityMatrix()¶
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void
setOrthogonal(bool o)¶
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SpinAdaptedMatrix
getCombinedFockMatrix()¶
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SpinAdaptedMatrix
mixedFockMatrix(double errMax)¶
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class
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namespace