/dports/science/helfem/HelFEM-21461e9/src/sadatom/ |
H A D | basis.cpp | 163 size_t Nel(radial.Nel()); in compute_tei() local 175 prim_tei.resize(Nel*Nel*N_L); in compute_tei() 195 …prim_ktei[Nel*Nel*L + iel*Nel + iel]=utils::exchange_tei(prim_tei[Nel*Nel*L + iel*Nel + iel],Ni,Ni… in compute_tei() 205 size_t Nel(radial.Nel()); in compute_yukawa() local 226 rs_ktei.resize(Nel*Nel*N_L); in compute_yukawa() 244 size_t Nel(radial.Nel()); in compute_erfc() local 260 rs_ktei.resize(Nel*Nel*N_L); in compute_erfc() 280 size_t Nel(radial.Nel()); in coulomb() local 327 const size_t idx(Nel*Nel*L + iel*Nel + jel); in coulomb() 351 size_t Nel(radial.Nel()); in exchange() local [all …]
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H A D | main.cpp | 255 if(initial.orbs.Nel()) { in main() 405 printf("%2i:",(int) (ulist[i].orbsa.Nel()-ulist[i].orbsb.Nel()+1)); in main() 498 printf("%2i:",(int) (totlist[i].orbsa.Nel()-totlist[i].orbsb.Nel()+1)); in main() 514 …intf("\nMinimum energy state is M = %i\n",(int) (totlist[0].orbsa.Nel()-totlist[0].orbsb.Nel()+1)); in main()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
H A D | oovl.cpp | 71 int Nel; in main_guarded() local 72 lhchk.read("Nel-a",Nel); in main_guarded() 73 if(lmat[0].n_cols> (size_t) Nel) in main_guarded() 89 int Nel; in main_guarded() local 90 lhchk.read("Nel-a",Nel); in main_guarded() 93 lhchk.read("Nel-b",Nel); in main_guarded() 108 int Nel; in main_guarded() local 109 rhchk.read("Nel-a",Nel); in main_guarded() 125 int Nel; in main_guarded() local 126 rhchk.read("Nel-a",Nel); in main_guarded() [all …]
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H A D | co-optimize.cpp | 671 Nel=stor.get_int("Number of electrons"); in compute_density_gaussian() 675 if(fabs(NelP-Nel)>=DMTRACETHR) { in compute_density_gaussian() 679 P*=Nel/NelP; in compute_density_gaussian() 831 chkpt.read("Nel",Nel); in compute_density_erkale() 850 Nel=0; in compute_density() 865 compute_density(Z,dimer,baslib,method,bas,P,Nel,E); in compute_density() 874 int Nel; in get_contraction() local 878 compute_density(Z,false,cpl,method,basis,P,Nel,E); in get_contraction() 882 if(fabs(arma::trace(P*S)-Nel)>DMTRACETHR) { in get_contraction() 1006 int Nel; in compute_value() local [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
H A D | oovl.cpp | 71 int Nel; in main_guarded() local 72 lhchk.read("Nel-a",Nel); in main_guarded() 73 if(lmat[0].n_cols> (size_t) Nel) in main_guarded() 89 int Nel; in main_guarded() local 90 lhchk.read("Nel-a",Nel); in main_guarded() 93 lhchk.read("Nel-b",Nel); in main_guarded() 108 int Nel; in main_guarded() local 109 rhchk.read("Nel-a",Nel); in main_guarded() 125 int Nel; in main_guarded() local 126 rhchk.read("Nel-a",Nel); in main_guarded() [all …]
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H A D | dumpxc.cpp | 109 double Exc, Nel; in main() local 110 grid.eval_Fxc(dft.x_func,dft.c_func,P,F,Exc,Nel); in main() 134 double Exc, Nel; in main() local 135 grid.eval_Fxc(dft.x_func,dft.c_func,Pa,Pb,Fa,Fb,Exc,Nel); in main()
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H A D | co-optimize.cpp | 671 Nel=stor.get_int("Number of electrons"); in compute_density_gaussian() 675 if(fabs(NelP-Nel)>=DMTRACETHR) { in compute_density_gaussian() 679 P*=Nel/NelP; in compute_density_gaussian() 827 chkpt.read("Nel",Nel); in compute_density_erkale() 846 Nel=0; in compute_density() 861 compute_density(Z,dimer,baslib,method,bas,P,Nel,E); in compute_density() 870 int Nel; in get_contraction() local 874 compute_density(Z,false,cpl,method,basis,P,Nel,E); in get_contraction() 878 if(fabs(arma::trace(P*S)-Nel)>DMTRACETHR) { in get_contraction() 1002 int Nel; in compute_value() local [all …]
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/dports/science/helfem/HelFEM-21461e9/src/atomic/ |
H A D | TwoDBasis.cpp | 596 size_t Nel(radial.Nel()); in mem_1el_aux() local 607 size_t Nel(radial.Nel()); in mem_2el_aux() local 621 size_t Nel(radial.Nel()); in compute_tei() local 675 …prim_ktei[Nel*Nel*L + iel*Nel + iel]=utils::exchange_tei(prim_tei[Nel*Nel*L + iel*Nel + iel],Ni,Ni… in compute_tei() 699 size_t Nel(radial.Nel()); in compute_yukawa() local 720 rs_ktei.resize(Nel*Nel*N_L); in compute_yukawa() 738 size_t Nel(radial.Nel()); in compute_erfc() local 777 size_t Nel(radial.Nel()); in coulomb() local 871 const size_t idx(Nel*Nel*L + iel*Nel + jel); in coulomb() 921 size_t Nel(radial.Nel()); in exchange() local [all …]
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/dports/science/helfem/HelFEM-21461e9/src/diatomic/ |
H A D | basis.cpp | 130 return Nel()*bf.n_cols-Nel()*get_noverlap(); in Nbf() 1264 size_t Nel(radial.Nel()); in mem_1el_aux() local 1275 size_t Nel(radial.Nel()); in mem_2el_aux() local 1286 size_t Nel(radial.Nel()); in compute_tei() local 1308 prim_tei00.resize(Nel*Nel*lm_map.size()); in compute_tei() 1320 const size_t idx(Nel*Nel*ilm + iel*Nel + iel); in compute_tei() 1387 size_t idx=Nel*Nel*ilm + iel*Nel + iel; in compute_tei() 1472 size_t Nel(radial.Nel()); in coulomb() local 1586 const size_t idx(Nel*Nel*ilm + iel*Nel + jel); in coulomb() 1645 size_t Nel(radial.Nel()); in exchange() local [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/ |
H A D | fchkpt.cpp | 355 double neldiff=nelnum-Nel; in load_fchk() 356 if(fabs(neldiff)/Nel>tol) { in load_fchk() 388 P*=Nel/nelnum; in load_fchk() 449 for(int io=0;io<Nel/2;io++) in load_fchk() 476 chkpt.write("Nel",Nel); in load_fchk() 572 int Nel; in save_fchk() local 573 chkpt.read("Nel",Nel); in save_fchk() 574 print("Number of electrons",Nel,out); in save_fchk() 575 chkpt.read("Nel-a",Nel); in save_fchk() 577 chkpt.read("Nel-b",Nel); in save_fchk() [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/ |
H A D | fchkpt.cpp | 355 double neldiff=nelnum-Nel; in load_fchk() 356 if(fabs(neldiff)/Nel>tol) { in load_fchk() 388 P*=Nel/nelnum; in load_fchk() 449 for(int io=0;io<Nel/2;io++) in load_fchk() 476 chkpt.write("Nel",Nel); in load_fchk() 572 int Nel; in save_fchk() local 573 chkpt.read("Nel",Nel); in save_fchk() 574 print("Number of electrons",Nel,out); in save_fchk() 575 chkpt.read("Nel-a",Nel); in save_fchk() 577 chkpt.read("Nel-b",Nel); in save_fchk() [all …]
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/dports/editors/helix/helix-0.5.0/helix-core/src/ |
H A D | line_ending.rs | 16 Nel, // U+0085 -- NextLine enumerator 38 Self::Nel => "\u{0085}", in as_str() 51 '\u{0085}' => Some(LineEnding::Nel), in from_char() 71 "\u{0085}" => Some(LineEnding::Nel), in from_str() 144 Some(LineEnding::Nel) in get_line_ending_of_str()
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/dports/science/afni/afni-AFNI_21.3.16/src/matlab/ |
H A D | Test_m3dReorder.m | 6 Nel = length(List); variable 7 for (i=1:1:Nel),
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/dports/devel/flex-sdk/flex-sdk-4.6.0.23201/frameworks/projects/rpc/bundles/it_IT/ |
H A D | rpc.properties | 51 noServiceElement.details = Nel WDSL non sono stati trovati elementi <wsdl:service> in {0}. 54 overloadedOperation = Nel WDSL è presente un’operazione di overload ({0}). Questa modalità di utili… 92 noSuchServiceInWSDL = Nel file WDSL non è stato trovato il servizio '{0}' necessario. 93 noServices = Nel file WDSL non è presente alcun servizio valido. 95 noPortsInWSDL = Nel file WDSL non è presente alcuna porta valida per il servizio {0}.
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/dports/editors/texmacs/TeXmacs-1.99.4-src/TeXmacs/doc/about/contribute/documentation/ |
H A D | copyright.it.tm | 10 License|../../../fdl.txt>. Nel momento in cui scrivete nuova documentazione 26 macro <markup|tmdoc-license>. Nel momento in cui, a partire da molti file 32 parte, i diritti di copyright sull'intera documentazione redatta. Nel 40 successivo contiene i detentori del copyright. Nel momento in cui parti di
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/dports/editors/texmacs/TeXmacs-1.99.4-src/TeXmacs/doc/main/scheme/ |
H A D | man-keyboard.it.tm | 26 Nel primo caso, le <verbatim|action_i> sono i comandi <apply|scheme> 27 associati alla stringa <verbatim|key-combination>. Nel secondo e nel terzo
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/dports/graphics/kphotoalbum/kphotoalbum-5.8.1/po/it/docs/kphotoalbum/ |
H A D | setting-properties.docbook | 5 >Nel<xref linkend="fig-empty-browser-window"/> puoi vedere un esempio della finestra che ti darà il… 8 …ser puoi selezionare diverse categorie per limitare le immagini da vedere. Nel<xref linkend="chp-b… 53 >Nel<xref linkend="fig-image-config-window"/> qui sotto puoi vedere la finestra per annotare le imm… 88 >Nel<xref linkend="fig-image-config-window"/> ci sono tre caselle combinate per specificare persone… 139 >Nel<xref linkend="fig-usa-as-a-member"/> puoi vedere una finestra del browser contenente l'Italia … 152 >Nel menu contestuale della finestra di annotazione è possibile aggiungere un elemento a una sovrac…
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | hirshfeld.cpp | 191 double Nel=arma::trace(P*bas.overlap()); in load() local 192 if(fabs(Nel-Z)>1e-3) { in load() 195 …oss << "Loaded density matrix for " << element_symbols[Z] << " contains " << Nel << " electrons!\n… in load()
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H A D | scf-base.cpp | 1237 arma::cx_mat MOovl=arma::trans(sol.C.cols(0,Nel-1))*S*sol.cC.cols(0,Nel-1); in imag_lost() 1496 return form_density(C,Nel); in purify_density_NO() 1570 if(Nel%2!=0) { in get_restricted_occupancy() 1575 ret.resize(Nel/2); in get_restricted_occupancy() 1678 arma::mat Pnorm=P/Nel; in electron_spread() 1712 if(Nel%2==0) in get_Nel_alpha_beta() 1714 Nel_alpha=Nel/2+(mult-1)/2; in get_Nel_alpha_beta() 1717 Nel_alpha=Nel/2+mult/2; in get_Nel_alpha_beta() 1720 Nel_beta=Nel-Nel_alpha; in get_Nel_alpha_beta() 2063 chkpt.write("Nel",Nel); in calculate() [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | hirshfeld.cpp | 191 double Nel=arma::trace(P*bas.overlap()); in load() local 192 if(fabs(Nel-Z)>1e-3) { in load() 195 …oss << "Loaded density matrix for " << element_symbols[Z] << " contains " << Nel << " electrons!\n… in load()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/ |
H A D | emd.h | 250 double Nel; 264 EMD(const EMDEvaluator * poseval, const EMDEvaluator * negeval, double Nel, int l, int m);
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H A D | main.cpp | 228 int Nel; in main_guarded() local 229 chkpt.read("Nel",Nel); in main_guarded() 241 EMD emd(poseval, negeval, Nel, l, m); in main_guarded()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/ |
H A D | emd.h | 250 double Nel; 264 EMD(const EMDEvaluator * poseval, const EMDEvaluator * negeval, double Nel, int l, int m);
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H A D | main.cpp | 228 int Nel; in main_guarded() local 229 chkpt.read("Nel",Nel); in main_guarded() 241 EMD emd(poseval, negeval, Nel, l, m); in main_guarded()
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/dports/math/octave-forge-secs1d/secs1d-0.0.9/doc/function/ |
H A D | secs1d_nlpoisson_newton.tex | 47 Nel = Nx - 1; 85 er = esio2r * ones(Nel, 1);
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