MADNESS
0.10.1
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#include <AC.h>
Public Member Functions | |
AC ()=default | |
AC (const AC &other) | |
AC (const ACParameters< NDIM > &ac_param) | |
AC (World &world, std::shared_ptr< SCF > calc) | |
Function< double, NDIM > | apply (Function< double, NDIM > xc_functional) const |
Function< double, NDIM > | apply (Function< double, NDIM > xc_functional, const Function< double, NDIM > v_hartree) const |
bool | initialized () const |
Private Member Functions | |
double | shift () const |
Private Attributes | |
ACParameters< NDIM > | ac_param_ |
Parameter for the asymtotic correction. More... | |
bool | initialized_ =false |
Asymptotic correction for DFT. In the correction the xc-potential is replaced by an 1/r term far away from the nuclei to give the correct asymptotic behavior. Close to the nuclei the standard xc-potential is used. The transition between the different potentials is achieved via a linear interpolation. for more information see: Molecular Physics, Vol. 103, No. 2–3, 20 January–10 February 2005, 413–424; The Journal of Chemical Physics 109, 10180 (1998); doi: 10.1063/1.477711; Molecular Physics, 1999, VOL.97, No. 7, 859-868
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/// correction of the exchange correlation potential using the multipole approximation to describe asymptotic behaviour
[in] | xc_functional | uncorrected (standard) exchange correlation potential |
[out] | corrected exchange correlation potential |
References madness::AC< NDIM >::ac_param_, madness::AC< NDIM >::initialized(), MADNESS_ASSERT, MADNESS_EXCEPTION, and madness::AC< NDIM >::shift().
Referenced by madness::AC< NDIM >::apply(), madness::Nemo::compute_nemo_potentials(), main(), and madness::Nemo::make_fock_operator().
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correction of the exchange correlation potential using the hartree potential to describe asymptotic behaviour
[in] | xc_functional | uncorrected (standard) exchange correlation potential |
[in] | v_hartree | potential to describe asymptotic behaviour |
[out] | corrected exchange correlation potential |
References madness::AC< NDIM >::ac_param_, madness::AC< NDIM >::apply(), madness::AC< NDIM >::initialized(), MADNESS_ASSERT, NDIM, and madness::AC< NDIM >::shift().
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References madness::AC< NDIM >::initialized_.
Referenced by madness::AC< NDIM >::apply().
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References madness::AC< NDIM >::ac_param_.
Referenced by madness::AC< NDIM >::apply().
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Parameter for the asymtotic correction.
Referenced by madness::AC< NDIM >::AC(), madness::AC< NDIM >::apply(), and madness::AC< NDIM >::shift().
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Referenced by madness::AC< NDIM >::AC(), and madness::AC< NDIM >::initialized().