Searched refs:Nnuc (Results 1 – 16 of 16) sorted by relevance
| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
| H A D | ForceBase.cpp | 33 Nnuc = ions.getTotalNum(); in ForceBase()
39 forces.resize(Nnuc); in ForceBase()
41 forces_IonIon.resize(Nnuc); in ForceBase()
49 for (int iat = 0; iat < Nnuc; iat++) in addObservablesF()
76 ndim[0] = Nnuc; in registerObservablesF()
87 for (int iat = 0; iat < Nnuc; iat++) in setObservablesF()
114 for (int iat = 0; iat < Nnuc; iat++) in setParticleSetF()
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| H A D | ForceCeperley.cpp | 49 for (size_t ipart = 1; ipart < Nnuc; ipart++) in evaluate_IonIon()
95 for (int iat = 0; iat < Nnuc; iat++) in evaluate()
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| H A D | ForceBase.h | 30 int Nnuc; member
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| H A D | NonLocalECPotential.cpp | 641 for (int iat = 0; iat < Nnuc; iat++) in addObservables()
662 ndim[0] = Nnuc; in registerObservables()
681 for (int iat = 0; iat < Nnuc; iat++) in setObservables()
699 for (int iat = 0; iat < Nnuc; iat++) in setParticlePropertyList()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | properties.cpp | 61 size_t Nnuc=basis.get_Nnuc(); in mulliken_overlap() local
63 arma::mat ret(Nnuc,Nnuc); in mulliken_overlap()
70 for(size_t ii=0;ii<Nnuc;ii++) { in mulliken_overlap()
112 size_t Nnuc=basis.get_Nnuc(); in bond_order() local
114 arma::mat ret(Nnuc,Nnuc); in bond_order()
124 for(size_t ii=0;ii<Nnuc;ii++) { in bond_order()
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| H A D | checkpoint.cpp | 427 size_t Nnuc=basis.get_Nnuc(); in write() local
436 nuc_t nucs[Nnuc]; in write()
438 memset(nucs,0,Nnuc*sizeof(nuc_t)); in write()
439 for(size_t i=0;i<Nnuc;i++) { in write()
467 dimsf[0]=Nnuc; in write()
594 size_t Nnuc=dims[0]; in read() local
597 nuc_t nucs[Nnuc]; in read()
681 for(size_t i=0;i<Nnuc;i++) { in read()
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| H A D | badergrid.h | 48 size_t Nnuc; variable
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| H A D | density_fitting.h | 71 size_t Nnuc; variable
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| H A D | badergrid.cpp | 105 Nnuc=maxima.size(); in construct_bader()
285 Nnuc=maxima.size(); in construct_voronoi()
405 return qr.subvec(0,Nnuc-1); in nuclear_charges()
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| H A D | density_fitting.cpp | 61 Nnuc=orbbas.get_Nnuc(); in fill()
820 arma::vec f(3*Nnuc); in forceJ()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | checkpoint.cpp | 427 size_t Nnuc=basis.get_Nnuc(); in write() local
436 nuc_t nucs[Nnuc]; in write()
438 memset(nucs,0,Nnuc*sizeof(nuc_t)); in write()
439 for(size_t i=0;i<Nnuc;i++) { in write()
467 dimsf[0]=Nnuc; in write()
594 size_t Nnuc=dims[0]; in read() local
597 nuc_t nucs[Nnuc]; in read()
681 for(size_t i=0;i<Nnuc;i++) { in read()
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| H A D | properties.cpp | 61 size_t Nnuc=basis.get_Nnuc(); in mulliken_overlap() local
63 arma::mat ret(Nnuc,Nnuc); in mulliken_overlap()
70 for(size_t ii=0;ii<Nnuc;ii++) { in mulliken_overlap()
112 size_t Nnuc=basis.get_Nnuc(); in bond_order() local
114 arma::mat ret(Nnuc,Nnuc); in bond_order()
124 for(size_t ii=0;ii<Nnuc;ii++) { in bond_order()
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| H A D | badergrid.h | 48 size_t Nnuc; variable
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| H A D | density_fitting.h | 71 size_t Nnuc; variable
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| H A D | badergrid.cpp | 105 Nnuc=maxima.size(); in construct_bader()
285 Nnuc=maxima.size(); in construct_voronoi()
405 return qr.subvec(0,Nnuc-1); in nuclear_charges()
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| H A D | density_fitting.cpp | 61 Nnuc=orbbas.get_Nnuc(); in fill()
820 arma::vec f(3*Nnuc); in forceJ()
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