/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
H A D | xrsscf.h | 67 …ouble> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid, bool xch) const; 69 …::vector<double> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid) const;
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H A D | main.cpp | 234 DFTGrid nlgrid(&augbas,verbose,dft.lobatto); in augmented_solution() local 243 nlgrid.construct(dft.nlnrad,dft.nllmax,true,false,false,strictint,true); in augmented_solution() 255 solver.Fock_half_hole(augsol,dft,occa,occb,grid,nlgrid); in augmented_solution() 260 solver.Fock_full_hole(augsol,dft,occa,occb,grid,nlgrid,method==XCH); in augmented_solution()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
H A D | xrsscf.h | 67 …ouble> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid, bool xch) const; 69 …::vector<double> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid) const;
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H A D | main.cpp | 234 DFTGrid nlgrid(&augbas,verbose,dft.lobatto); in augmented_solution() local 242 nlgrid.construct(dft.nlnrad,dft.nllmax,true,false,false,true); in augmented_solution() 254 solver.Fock_half_hole(augsol,dft,occa,occb,grid,nlgrid); in augmented_solution() 259 solver.Fock_full_hole(augsol,dft,occa,occb,grid,nlgrid,method==XCH); in augmented_solution()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | scf.h | 365 … & sol, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const; 367 …& occa, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const; 370 … arma::vec & Eorb, const arma::cx_mat & C, dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, bool fock); 379 …, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol); 381 …, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol);
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H A D | scf-force.cpp.in | 19 …l, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol) argument 25 …a, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol) 129 arma::vec vv10f(grid.eval_VV10_force(nlgrid,dft.vv10_b,dft.vv10_C,sol.P));
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H A D | scf-solvers.cpp.in | 45 #define form_fock(sol) Fock_RDFT(sol,occs,dft,grid,nlgrid); nfock++; 52 #define form_fock(sol) Fock_half_hole(sol,dft,occa,occb,grid,nlgrid); nfock++; 54 #define form_fock(sol) Fock_full_hole(sol,dft,occa,occb,grid,nlgrid,xch); nfock++; 62 #define form_fock(sol) Fock_UDFT(sol,occa,occb,dft,grid,nlgrid); nfock++; 226 DFTGrid nlgrid(basisp,verbose,dft.lobatto); local 295 nlgrid.construct(dft.nlnrad,dft.nllmax,true,false,false,strictint,true); 826 f=force_RDFT(sol,occs,dft,grid,nlgrid,intthr); 829 f=force_UDFT(sol,occa,occb,dft,grid,nlgrid,intthr);
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H A D | scf-fock.cpp.in | 24 …t & sol, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const 30 … & occa, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const 39 …double> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid, bool xch) const 42 …d::vector<double> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid) const 749 grid.eval_VV10(nlgrid,dft.vv10_b,dft.vv10_C,sol.P,sol.XC,sol.en.Enl); 753 grid.eval_VV10(nlgrid,dft.vv10_b,dft.vv10_C,sol.P,XC,sol.en.Enl);
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H A D | pzstability.h | 90 DFTGrid nlgrid; variable
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H A D | dftgrid.h | 563 …void eval_VV10(DFTGrid & nlgrid, double b, double C, const arma::mat & P, arma::mat & H, double & … 597 arma::vec eval_VV10_force(DFTGrid & nlgrid, double b, double C, const arma::mat & P);
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H A D | pzstability.cpp | 1269 solverp->Fock_RDFT(sol,occs,ovmethod,grid,nlgrid); in eval() 1283 solverp->PZSIC_Fock(Forb_hlp,Eorb_hlp,CO,oomethod,grid,nlgrid,fock); in eval() 1301 solverp->PZSIC_Fock(Forb,Eorb,CO,oomethod,grid,nlgrid,fock); in eval() 1382 solverp->Fock_UDFT(sol,occa,occb,ovmethod,grid,nlgrid); in eval() 1400 solverp->PZSIC_Fock(Forb,Eorb,CO,oomethod,grid,nlgrid,fock); in eval() 1433 solverp->PZSIC_Fock(Forb,Eorb,CO,oomethod,grid,nlgrid,fock); in eval() 2856 nlgrid=DFTGrid(&basis,false,ovmethod.lobatto); in set_method() 2941 nlgrid.set_verbose(verbose); in update_grid() 2959 nlgrid.construct(ovmethod.nlnrad,ovmethod.nllmax,true,false,false,strict,true); in update_grid()
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H A D | scf-base.cpp | 617 …:vec & Eorb, const arma::cx_mat & Ctilde, dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, bool fock) { in PZSIC_Fock() argument 925 nlgrid.eval_VV10(nlgrid,dft.vv10_b,dft.vv10_C,Porb[i],XC[i],Enl,fock); in PZSIC_Fock()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | scf.h | 361 … & sol, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const; 363 …& occa, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const; 366 … arma::vec & Eorb, const arma::cx_mat & C, dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, bool fock); 375 …, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol); 377 …, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol);
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H A D | scf-force.cpp.in | 19 …l, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol) argument 25 …a, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, double tol) 129 arma::vec vv10f(grid.eval_VV10_force(nlgrid,dft.vv10_b,dft.vv10_C,sol.P));
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H A D | scf-solvers.cpp.in | 45 #define form_fock(sol) Fock_RDFT(sol,occs,dft,grid,nlgrid); nfock++; 52 #define form_fock(sol) Fock_half_hole(sol,dft,occa,occb,grid,nlgrid); nfock++; 54 #define form_fock(sol) Fock_full_hole(sol,dft,occa,occb,grid,nlgrid,xch); nfock++; 62 #define form_fock(sol) Fock_UDFT(sol,occa,occb,dft,grid,nlgrid); nfock++; 226 DFTGrid nlgrid(basisp,verbose,dft.lobatto); local 295 nlgrid.construct(dft.nlnrad,dft.nllmax,true,false,false,true); 826 f=force_RDFT(sol,occs,dft,grid,nlgrid,intthr); 829 f=force_UDFT(sol,occa,occb,dft,grid,nlgrid,intthr);
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H A D | scf-fock.cpp.in | 24 …t & sol, const std::vector<double> & occs, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const 30 … & occa, const std::vector<double> & occb, const dft_t dft, DFTGrid & grid, DFTGrid & nlgrid) const 39 …double> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid, bool xch) const 42 …d::vector<double> & occa, const std::vector<double> & occb, DFTGrid & grid, DFTGrid & nlgrid) const 749 grid.eval_VV10(nlgrid,dft.vv10_b,dft.vv10_C,sol.P,sol.XC,sol.en.Enl); 753 grid.eval_VV10(nlgrid,dft.vv10_b,dft.vv10_C,sol.P,XC,sol.en.Enl);
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H A D | pzstability.h | 90 DFTGrid nlgrid; variable
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H A D | dftgrid.h | 563 …void eval_VV10(DFTGrid & nlgrid, double b, double C, const arma::mat & P, arma::mat & H, double & … 597 arma::vec eval_VV10_force(DFTGrid & nlgrid, double b, double C, const arma::mat & P);
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H A D | pzstability.cpp | 1290 solverp->Fock_RDFT(sol,occs,ovmethod,grid,nlgrid); in eval() 1304 solverp->PZSIC_Fock(Forb_hlp,Eorb_hlp,CO,oomethod,grid,nlgrid,fock); in eval() 1322 solverp->PZSIC_Fock(Forb,Eorb,CO,oomethod,grid,nlgrid,fock); in eval() 1403 solverp->Fock_UDFT(sol,occa,occb,ovmethod,grid,nlgrid); in eval() 1421 solverp->PZSIC_Fock(Forb,Eorb,CO,oomethod,grid,nlgrid,fock); in eval() 1454 solverp->PZSIC_Fock(Forb,Eorb,CO,oomethod,grid,nlgrid,fock); in eval() 2875 nlgrid=DFTGrid(&basis,false,ovmethod.lobatto); in set_method() 2960 nlgrid.set_verbose(verbose); in update_grid() 2977 nlgrid.construct(ovmethod.nlnrad,ovmethod.nllmax,true,false,false,true); in update_grid()
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H A D | scf-base.cpp | 627 …:vec & Eorb, const arma::cx_mat & Ctilde, dft_t dft, DFTGrid & grid, DFTGrid & nlgrid, bool fock) { in PZSIC_Fock() argument 935 nlgrid.eval_VV10(nlgrid,dft.vv10_b,dft.vv10_C,Porb[i],XC[i],Enl,fock); in PZSIC_Fock()
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