| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | erifit.h | 60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, …
62 …it(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, const arma::mat &…
65 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans);
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| H A D | erifit.cpp | 53 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans) { in orthonormal_ERI_trans() argument
64 arma::mat Sinvh(CanonicalOrth(S,linthr)); in orthonormal_ERI_trans()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit() argument
546 if(Sval(i)>=linthr) in compute_ERIfit()
562 …it(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, const arma::mat &… in compute_diag_ERIfit() argument
639 if(Sval(i)>=linthr) in compute_diag_ERIfit()
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| H A D | density_fitting.h | 138 …Set & orbbas, const BasisSet & auxbas, bool direct, double erithr, double linthr, bool bmat=false);
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| H A D | density_fitting.cpp | 55 …st BasisSet & orbbas, const BasisSet & auxbas, bool dir, double erithr, double linthr, bool bmat) { in fill() argument
136 if(abval(i)>=linthr) in fill()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | erifit.h | 60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, …
62 …it(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, const arma::mat &…
65 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans);
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| H A D | erifit.cpp | 53 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans) { in orthonormal_ERI_trans() argument
64 arma::mat Sinvh(CanonicalOrth(S,linthr)); in orthonormal_ERI_trans()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit() argument
546 if(Sval(i)>=linthr) in compute_ERIfit()
562 …it(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, const arma::mat &… in compute_diag_ERIfit() argument
639 if(Sval(i)>=linthr) in compute_diag_ERIfit()
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| H A D | density_fitting.h | 138 …Set & orbbas, const BasisSet & auxbas, bool direct, double erithr, double linthr, bool bmat=false);
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| H A D | density_fitting.cpp | 55 …st BasisSet & orbbas, const BasisSet & auxbas, bool dir, double erithr, double linthr, bool bmat) { in fill() argument
136 if(abval(i)>=linthr) in fill()
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| /dports/science/xtb/xtb-6.4.1/src/gfnff/ |
| H A D | generator.f90 | 32 real(wp) linthr component
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| H A D | gfnff_ini.f90 | 229 & gen%rthr,gen%rthr2,gen%linthr,mchar,hyb,itag,nbm,nbf,param,topo)
1386 … if(phi*180./pi.gt.gen%linthr) r0=180. ! hypervalent coordination can be linear GEODEP
1408 … if(phi*180./pi.gt.gen%linthr) r0=180. ! hypervalent coordination can be linear GEODEP
1426 if(nmet.gt.0.and.phi*180./pi.gt.gen%linthr) then
1488 if((imetal(jj).eq.2.or.imetal(kk).eq.2).and.phi*180./pi.gt.gen%linthr) then
1515 …if(ati.gt.9.and.phi*180./pi.gt.gen%linthr) r0=180. ! change to linear if linear coordinated, GEODEP
1537 if(phi*180./pi.gt.gen%linthr) r0=180. ! change to linear
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| H A D | gfnff_param.f90 | 630 …gen%linthr = 160. ! when is an angle close to linear ? (GEODEP) for metals values closer t…
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
| H A D | guessbench.cpp | 138 double linthr(settings.get_double("LinDepThr")); in main_guarded() local
139 arma::mat Sinvh(CanonicalOrth(S,linthr)); in main_guarded()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
| H A D | guessbench.cpp | 138 double linthr(settings.get_double("LinDepThr")); in main_guarded() local
139 arma::mat Sinvh(CanonicalOrth(S,linthr)); in main_guarded()
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