Feature: Implementations of Range-Separated Hybrid Functionals #6220
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…elop into LC_Exx-new All conflicts fixed but you are still merging.
| this->MGT.init_Gaunt(2 * Lmax + 1); | ||
| // //========================================= | ||
| // // (3) make Gaunt coefficients table | ||
| // //========================================= |
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It seems to be an accidental operation.
| @@ -79,7 +80,7 @@ template <typename T, typename Tdata> class RPA_LRI | |||
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| // Tdata post_process_Erpa( const Tdata &Erpa_in ) const; | |||
| }; | |||
| Exx_LRI<double> exx_lri_rpa(GlobalC::exx_info.info_ri); | |||
| Exx_LRI<double> exx_lri_rpa(GlobalC::exx_info.info_ri, GlobalC::exx_info.info_ewald); | |||
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Please add namespace for this global class.
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The class is also need to defined in namespace.
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The RPA part is not my work; I only modified the initialization code. Further modifications may need to be done by @AroundPeking in his GW implementations
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Add namespace for Exx_LRI and RPA_LRI?
Can this pull request be merged without adding a namespace? The source before it was merged also did not have one.
The namespace can be added later.
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Congratulations on your outstanding work! |
Range-separated hybrid (RSH) functionals are a class of hybrid functionals that partition the Fock exchange into short-range and long-range components:
$q\to0$ , two distinct RSH frameworks have been implemented:
To address the divergence issue of the Coulomb potential at
Conventional Spencer-Alavi truncated Coulomb potential
Massidda’s auxiliary-function-modified Ewald summation scheme
This computational framework serves as the foundation for the upcoming implementation of GW and RT-TDDFT-EXX functionalities.