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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/
H A Dxrsscf.h67 …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;
H A Dmain.cpp234 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/
H A Dxrsscf.h67 …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;
H A Dmain.cpp234 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()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dscf.h365 … & 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);
H A Dscf-force.cpp.in19 …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));
H A Dscf-solvers.cpp.in45 #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);
H A Dscf-fock.cpp.in24 …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);
H A Dpzstability.h90 DFTGrid nlgrid; variable
H A Ddftgrid.h563 …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);
H A Dpzstability.cpp1269 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()
H A Dscf-base.cpp617 …: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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dscf.h361 … & 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);
H A Dscf-force.cpp.in19 …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));
H A Dscf-solvers.cpp.in45 #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);
H A Dscf-fock.cpp.in24 …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);
H A Dpzstability.h90 DFTGrid nlgrid; variable
H A Ddftgrid.h563 …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);
H A Dpzstability.cpp1290 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()
H A Dscf-base.cpp627 …: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()