/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | eriscreen.cpp | 263 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() [all …]
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H A D | erichol.cpp | 39 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() [all …]
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H A D | erifit.cpp | 71 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() [all …]
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H A D | density_fitting.cpp | 59 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() [all …]
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H A D | eritable.cpp | 101 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()
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H A D | scf-fock.cpp.in | 55 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); [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | eriscreen.cpp | 263 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() [all …]
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H A D | erichol.cpp | 39 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() [all …]
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H A D | erifit.cpp | 71 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() [all …]
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H A D | density_fitting.cpp | 59 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() [all …]
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H A D | eritable.cpp | 101 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()
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H A D | scf-fock.cpp.in | 55 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); [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/atom/ |
H A D | atomtable.cpp | 22 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/atom/ |
H A D | atomtable.cpp | 22 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()
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H A D | solvers.cpp | 40 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()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
H A D | momentum_series.cpp | 32 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
H A D | momentum_series.cpp | 32 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()
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/dports/science/helfem/HelFEM-21461e9/src/harmonic/ |
H A D | main.cpp | 27 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 [all …]
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/dports/science/getdp/getdp-3.4.0-source/Kernel/ |
H A D | GeoEntity.cpp | 154 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() [all …]
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/dports/science/helfem/HelFEM-21461e9/src/atomic/ |
H A D | TwoDBasis.cpp | 116 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() [all …]
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/dports/science/helfem/HelFEM-21461e9/src/diatomic/ |
H A D | basis.cpp | 208 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() [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/tests/ |
H A D | genlist.sh | 21 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)" >> $f
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/tests/ |
H A D | genlist.sh | 21 Nbf=$(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
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/ |
H A D | fchkpt_tools.cpp | 230 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 …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/ |
H A D | fchkpt_tools.cpp | 230 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 …]
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