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Searched refs:Nbf (Results 1 – 25 of 142) sorted by relevance

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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Deriscreen.cpp263 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJ()
302 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
341 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
380 if(Pa.n_rows != Nbf || Pa.n_cols != Nbf) { in calcK()
385 if(Pb.n_rows != Nbf || Pb.n_cols != Nbf) { in calcK()
426 if(Pa.n_rows != Nbf || Pa.n_cols != Nbf) { in calcK()
472 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJK()
513 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJK()
717 if(P.n_rows != Nbf || P.n_cols != Nbf) { in forceJ()
751 if(P.n_rows != Nbf || P.n_cols != Nbf) { in forceK()
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H A Derichol.cpp39 Nbf=0; in ERIchol()
187 arma::vec d(Nbf*Nbf); in fill()
229 d(j*Nbf+i)=d(i*Nbf+j); in fill()
241 prodmap.ones(Nbf,Nbf); in fill()
246 prodidx.resize(Nbf*Nbf); in fill()
247 odiagidx.resize(Nbf*Nbf); in fill()
248 invmap.zeros(2,Nbf*Nbf); in fill()
430 if(prodmap(i,j)>Nbf*Nbf) in fill()
468 if(ind > Nbf*Nbf) in fill()
767 Br.zeros(Nbf*Nbf,B.n_cols); in B_matrix()
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H A Derifit.cpp71 trans.zeros(Nbf*Nbf,Nmo*Nmo); in orthonormal_ERI_trans()
94 eris.zeros(Nbf*Nbf,Nbf*Nbf); in compute_ERIs()
144 eris(i*Nbf+j,k*Nbf+l)=mel; in compute_ERIs()
146 eris(j*Nbf+i,k*Nbf+l)=mel; in compute_ERIs()
148 eris(i*Nbf+j,l*Nbf+k)=mel; in compute_ERIs()
150 eris(j*Nbf+i,l*Nbf+k)=mel; in compute_ERIs()
153 eris(k*Nbf+l,i*Nbf+j)=mel; in compute_ERIs()
155 eris(k*Nbf+l,j*Nbf+i)=mel; in compute_ERIs()
157 eris(l*Nbf+k,i*Nbf+j)=mel; in compute_ERIs()
205 eris.zeros(Nbf,Nbf); in compute_diag_ERIs()
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H A Ddensity_fitting.cpp59 Nbf=orbbas.get_Nbf(); in fill()
216 if(P.n_rows != Nbf || P.n_cols != Nbf) { in digest_Jexp()
561 if(P.n_rows != Nbf || P.n_cols != Nbf) { in compute_expansion()
639 if(P[i].n_rows != Nbf || P[i].n_cols != Nbf) { in compute_expansion()
729 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJ()
738 arma::mat J(Nbf,Nbf); in calcJ()
778 J[iden].zeros(Nbf,Nbf); in calcJ()
1040 arma::mat K(Nbf,Nbf); in calcK()
1110 arma::cx_mat K(Nbf,Nbf); in calcK()
1124 return Nbf; in get_Norb()
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H A Deritable.cpp101 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJ()
103 …oss << "Error in ERItable: Nbf = " << Nbf << ", P.n_rows = " << P.n_rows << ", P.n_cols = " << P.n… in calcJ()
135 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
137 …oss << "Error in ERItable: Nbf = " << Nbf << ", P.n_rows = " << P.n_rows << ", P.n_cols = " << P.n… in calcK()
169 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
171 …oss << "Error in ERItable: Nbf = " << Nbf << ", P.n_rows = " << P.n_rows << ", P.n_cols = " << P.n… in calcK()
205 Nbf=basp->get_Nbf(); in fill()
H A Dscf-fock.cpp.in55 sol.J.zeros(Nbf,Nbf);
57 sol.K.zeros(Nbf,Nbf);
59 sol.Ka.zeros(Nbf,Nbf);
60 sol.Kb.zeros(Nbf,Nbf);
65 sol.XC.zeros(Nbf,Nbf);
69 sol.XCa.zeros(Nbf,Nbf);
70 sol.XCb.zeros(Nbf,Nbf);
82 Kfull.zeros(Nbf,Nbf);
84 Kshort.zeros(Nbf,Nbf);
88 Kafull.zeros(Nbf,Nbf);
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Deriscreen.cpp263 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJ()
302 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
341 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
380 if(Pa.n_rows != Nbf || Pa.n_cols != Nbf) { in calcK()
385 if(Pb.n_rows != Nbf || Pb.n_cols != Nbf) { in calcK()
426 if(Pa.n_rows != Nbf || Pa.n_cols != Nbf) { in calcK()
472 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJK()
513 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJK()
717 if(P.n_rows != Nbf || P.n_cols != Nbf) { in forceJ()
751 if(P.n_rows != Nbf || P.n_cols != Nbf) { in forceK()
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H A Derichol.cpp39 Nbf=0; in ERIchol()
187 arma::vec d(Nbf*Nbf); in fill()
229 d(j*Nbf+i)=d(i*Nbf+j); in fill()
241 prodmap.ones(Nbf,Nbf); in fill()
246 prodidx.resize(Nbf*Nbf); in fill()
247 odiagidx.resize(Nbf*Nbf); in fill()
248 invmap.zeros(2,Nbf*Nbf); in fill()
430 if(prodmap(i,j)>Nbf*Nbf) in fill()
468 if(ind > Nbf*Nbf) in fill()
767 Br.zeros(Nbf*Nbf,B.n_cols); in B_matrix()
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H A Derifit.cpp71 trans.zeros(Nbf*Nbf,Nmo*Nmo); in orthonormal_ERI_trans()
94 eris.zeros(Nbf*Nbf,Nbf*Nbf); in compute_ERIs()
144 eris(i*Nbf+j,k*Nbf+l)=mel; in compute_ERIs()
146 eris(j*Nbf+i,k*Nbf+l)=mel; in compute_ERIs()
148 eris(i*Nbf+j,l*Nbf+k)=mel; in compute_ERIs()
150 eris(j*Nbf+i,l*Nbf+k)=mel; in compute_ERIs()
153 eris(k*Nbf+l,i*Nbf+j)=mel; in compute_ERIs()
155 eris(k*Nbf+l,j*Nbf+i)=mel; in compute_ERIs()
157 eris(l*Nbf+k,i*Nbf+j)=mel; in compute_ERIs()
205 eris.zeros(Nbf,Nbf); in compute_diag_ERIs()
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H A Ddensity_fitting.cpp59 Nbf=orbbas.get_Nbf(); in fill()
216 if(P.n_rows != Nbf || P.n_cols != Nbf) { in digest_Jexp()
561 if(P.n_rows != Nbf || P.n_cols != Nbf) { in compute_expansion()
639 if(P[i].n_rows != Nbf || P[i].n_cols != Nbf) { in compute_expansion()
729 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJ()
738 arma::mat J(Nbf,Nbf); in calcJ()
778 J[iden].zeros(Nbf,Nbf); in calcJ()
1040 arma::mat K(Nbf,Nbf); in calcK()
1110 arma::cx_mat K(Nbf,Nbf); in calcK()
1124 return Nbf; in get_Norb()
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H A Deritable.cpp101 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcJ()
103 …oss << "Error in ERItable: Nbf = " << Nbf << ", P.n_rows = " << P.n_rows << ", P.n_cols = " << P.n… in calcJ()
135 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
137 …oss << "Error in ERItable: Nbf = " << Nbf << ", P.n_rows = " << P.n_rows << ", P.n_cols = " << P.n… in calcK()
169 if(P.n_rows != Nbf || P.n_cols != Nbf) { in calcK()
171 …oss << "Error in ERItable: Nbf = " << Nbf << ", P.n_rows = " << P.n_rows << ", P.n_cols = " << P.n… in calcK()
205 Nbf=basp->get_Nbf(); in fill()
H A Dscf-fock.cpp.in55 sol.J.zeros(Nbf,Nbf);
57 sol.K.zeros(Nbf,Nbf);
59 sol.Ka.zeros(Nbf,Nbf);
60 sol.Kb.zeros(Nbf,Nbf);
65 sol.XC.zeros(Nbf,Nbf);
69 sol.XCa.zeros(Nbf,Nbf);
70 sol.XCb.zeros(Nbf,Nbf);
82 Kfull.zeros(Nbf,Nbf);
84 Kshort.zeros(Nbf,Nbf);
88 Kafull.zeros(Nbf,Nbf);
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/atom/
H A Datomtable.cpp22 Nbf=0; in AtomTable()
26 return (((i*Nbf+j)*Nbf+k)*Nbf+l); in idx()
31 Nbf=basis.size(); in fill()
34 size_t N=Nbf*Nbf*Nbf*Nbf; in fill()
38 for(size_t i=0;i<Nbf;i++) in fill()
70 for(size_t i=0;i<Nbf;i++) in fill()
71 for(size_t j=0;j<Nbf;j++) in fill()
72 for(size_t k=0;k<Nbf;k++) in fill()
73 for(size_t l=0;l<Nbf;l++) { in fill()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/atom/
H A Datomtable.cpp22 Nbf=0; in AtomTable()
26 return (((i*Nbf+j)*Nbf+k)*Nbf+l); in idx()
31 Nbf=basis.size(); in fill()
34 size_t N=Nbf*Nbf*Nbf*Nbf; in fill()
38 for(size_t i=0;i<Nbf;i++) in fill()
70 for(size_t i=0;i<Nbf;i++) in fill()
71 for(size_t j=0;j<Nbf;j++) in fill()
72 for(size_t k=0;k<Nbf;k++) in fill()
73 for(size_t l=0;l<Nbf;l++) { in fill()
H A Dsolvers.cpp40 size_t Nbf=Ca.n_rows; in form_density() local
41 Pa.zeros(Nbf,Nbf); in form_density()
42 Pb.zeros(Nbf,Nbf); in form_density()
57 size_t Nbf=C.n_rows; in form_density() local
58 P.zeros(Nbf,Nbf); in form_density()
104 size_t Nbf=basis.size(); in UHF() local
140 printf("Entering SCF loop, basis contains %i functions.\n",(int) Nbf); in UHF()
236 size_t Nbf=basis.size(); in RHF() local
270 printf("Entering SCF loop, basis contains %i functions.\n",(int) Nbf); in RHF()
283 sol.H.zeros(Nbf,Nbf); in RHF()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/
H A Dmomentum_series.cpp32 const size_t Nbf=bas->get_Nbf(); in get() local
35 arma::cx_mat ret(Nbf,Nbf); in get()
52 arma::mat diff(Nbf,Nbf); in get()
75 rmscontr.push_back(sqrt(arma::trace(arma::trans(diff)*diff)/(Nbf*Nbf))); in get()
80 for(size_t i=0;i<Nbf;i++) in get()
81 for(size_t j=0;j<Nbf;j++) in get()
84 for(size_t i=0;i<Nbf;i++) in get()
85 for(size_t j=0;j<Nbf;j++) in get()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/
H A Dmomentum_series.cpp32 const size_t Nbf=bas->get_Nbf(); in get() local
35 arma::cx_mat ret(Nbf,Nbf); in get()
52 arma::mat diff(Nbf,Nbf); in get()
75 rmscontr.push_back(sqrt(arma::trace(arma::trans(diff)*diff)/(Nbf*Nbf))); in get()
80 for(size_t i=0;i<Nbf;i++) in get()
81 for(size_t j=0;j<Nbf;j++) in get()
84 for(size_t i=0;i<Nbf;i++) in get()
85 for(size_t j=0;j<Nbf;j++) in get()
/dports/science/helfem/HelFEM-21461e9/src/harmonic/
H A Dmain.cpp27 size_t Nbf=bf.n_cols*Nelem; in get_Nbf() local
29 Nbf-=(Nelem-1)*noverlap; in get_Nbf()
31 return Nbf; in get_Nbf()
76 size_t Nbf(get_Nbf(r,bf,noverlap)); in overlap() local
77 arma::mat S(Nbf,Nbf); in overlap()
98 size_t Nbf(get_Nbf(r,bf,noverlap)); in potential() local
99 arma::mat V(Nbf,Nbf); in potential()
118 size_t Nbf(get_Nbf(r,bf,noverlap)); in kinetic() local
119 arma::mat T(Nbf,Nbf); in kinetic()
193 size_t Nbf(get_Nbf(r,bf,noverlap)); in main() local
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/dports/science/getdp/getdp-3.4.0-source/Kernel/
H A DGeoEntity.cpp154 int *Geo_GetIM_Dfe(int Type_Element, int * Nbf) in Geo_GetIM_Dfe() argument
158 *Nbf = NbrFacets_Point ; return(NULL) ; in Geo_GetIM_Dfe()
162 *Nbf = NbrFacets_Line ; return(NULL) ; in Geo_GetIM_Dfe()
166 *Nbf = NbrFacets_Triangle ; return(*Dfe_Triangle) ; in Geo_GetIM_Dfe()
182 *Nbf = NbrFacets_Prism ; return(*Dfe_Prism) ; in Geo_GetIM_Dfe()
186 *Nbf = NbrFacets_Pyramid ; return(*Dfe_Pyramid) ; in Geo_GetIM_Dfe()
198 int *Geo_GetIM_Dfn(int Type_Element, int * Nbf) in Geo_GetIM_Dfn() argument
202 *Nbf = NbrFacets_Point ; return(NULL) ; in Geo_GetIM_Dfn()
206 *Nbf = NbrFacets_Line ; return(NULL) ; in Geo_GetIM_Dfn()
226 *Nbf = NbrFacets_Prism ; return(*Dfn_Prism) ; in Geo_GetIM_Dfn()
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/dports/science/helfem/HelFEM-21461e9/src/atomic/
H A DTwoDBasis.cpp116 return radial.Nbf(); in Nrad()
124 return arma::linspace<arma::uvec>(0,Nbf()-1,Nbf()); in pure_indices()
186 idx[0]=arma::linspace<arma::uvec>(0,Nbf()-1,Nbf()); in get_sym_idx()
254 arma::mat Sinvh(Nbf(),Nbf(),arma::fill::zeros); in Sinvh()
271 …M.submat(iang*radial.Nbf(),jang*radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*radial.Nbf()-1)=Mrad; in set_sub()
275 …M.submat(iang*radial.Nbf(),jang*radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*radial.Nbf()-1)+=Mra… in add_sub()
279 …return M.submat(iang*radial.Nbf(),jang*radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*radial.Nbf()-… in get_sub()
321 …S.submat(iang*radial.Nbf(),jang*rh.radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*rh.radial.Nbf()-1… in overlap()
443 size_t Nrad(radial.Nbf()); in model_potential()
592 return Nbf()*Nbf()*sizeof(double); in mem_1el()
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/dports/science/helfem/HelFEM-21461e9/src/diatomic/
H A Dbasis.cpp208 arma::mat S(Nbf(),rh.Nbf()); in overlap()
608 …idx.subvec(ioff,ioff+radial.Nbf()-1)=arma::linspace<arma::uvec>(i*radial.Nbf(),(i+1)*radial.Nbf()-… in pure_indices()
612 …idx.subvec(ioff,ioff+radial.Nbf()-2)=arma::linspace<arma::uvec>(i*radial.Nbf()+1,(i+1)*radial.Nbf(… in pure_indices()
633 nm += (m==0) ? radial.Nbf() : radial.Nbf()-1; in m_indices()
774 …M.submat(iang*radial.Nbf(),jang*radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*radial.Nbf()-1)=Mrad; in set_sub()
778 …M.submat(iang*radial.Nbf(),jang*radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*radial.Nbf()-1)+=Mra… in add_sub()
782 …return M.submat(iang*radial.Nbf(),jang*radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*radial.Nbf()-… in get_sub()
851 …S.submat(iang*radial.Nbf(),jang*rh.radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*rh.radial.Nbf()-1… in overlap()
856 …S.submat(iang*radial.Nbf(),jang*rh.radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*rh.radial.Nbf()-1… in overlap()
1110 …arma::mat Psub(P.submat(iang*radial.Nbf(),jang*radial.Nbf(),(iang+1)*radial.Nbf()-1,(jang+1)*radia… in radial_moments()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/tests/
H A Dgenlist.sh21 Nbf=$(grep "Basis set contains" $reflog | awk '{print $4}')
23 Nbf=0
30 echo "$Nbf run_xrs($j ${gs}_chk)" >> $f
32 echo "$Nbf run_test($j)" >> $f
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/tests/
H A Dgenlist.sh21 Nbf=$(grep "Basis set contains" $reflog | awk '{print $4}')
23 Nbf=0
30 echo "$Nbf run_xrs($j ${gs}_chk)" >> $f
32 echo "$Nbf run_test($j)" >> $f
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/
H A Dfchkpt_tools.cpp230 std::vector<size_t> idx(Nbf,0); in eg_indarr()
423 size_t Nbf=stor.get_int("Number of basis functions"); in eg_indarr() local
428 return eg_indarr(shtype,Nbf); in eg_indarr()
434 std::vector<size_t> eg=eg_indarr(shtype, Nbf); in ge_indarr()
452 return ge_indarr(shtype,Nbf); in ge_indarr()
513 arma::mat P(Nbf,Nbf); in form_density()
520 for(size_t i=0;i<Nbf;i++) { in form_density()
562 arma::mat C(Nbf,Nmo); in form_orbital_C()
565 if(c.size()!=Nmo*Nbf) { in form_orbital_C()
571 for(size_t ibf=0;ibf<Nbf;ibf++) { in form_orbital_C()
[all …]
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/
H A Dfchkpt_tools.cpp230 std::vector<size_t> idx(Nbf,0); in eg_indarr()
423 size_t Nbf=stor.get_int("Number of basis functions"); in eg_indarr() local
428 return eg_indarr(shtype,Nbf); in eg_indarr()
434 std::vector<size_t> eg=eg_indarr(shtype, Nbf); in ge_indarr()
452 return ge_indarr(shtype,Nbf); in ge_indarr()
513 arma::mat P(Nbf,Nbf); in form_density()
520 for(size_t i=0;i<Nbf;i++) { in form_density()
562 arma::mat C(Nbf,Nmo); in form_orbital_C()
565 if(c.size()!=Nmo*Nbf) { in form_orbital_C()
571 for(size_t ibf=0;ibf<Nbf;ibf++) { in form_orbital_C()
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