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Searched refs:construct_hirshfeld (Results 1 – 10 of 10) sorted by path

/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Ddftgrid.cpp2892 angshell_t AngularGrid::construct_hirshfeld(const Hirshfeld & hirsh, double otoler) { in construct_hirshfeld() function in AngularGrid
3658 void DFTGrid::construct_hirshfeld(const Hirshfeld & hirsh, double otoler) { in construct_hirshfeld() function in DFTGrid
3710 grids[i]=wrk[ith].construct_hirshfeld(hirsh,otoler/nrad[grids[i].atind]); in construct_hirshfeld()
H A Ddftgrid.h340 angshell_t construct_hirshfeld(const Hirshfeld & Hirsh, double otol);
534 void construct_hirshfeld(const Hirshfeld & hirsh, double stol);
H A Dhirshfeldi.cpp225 intgrid.construct_hirshfeld(ISA,tol); in iterate()
H A Dlocalization.cpp952 grid.construct_hirshfeld(hirsh,otol); in Pipek()
H A Dproperties.cpp549 intgrid.construct_hirshfeld(hirsh,tol); in hirshfeld_charges()
567 intgrid.construct_hirshfeld(hirsh,tol); in hirshfeld_charges()
611 intgrid.construct_hirshfeld(hirshi.get(),tol); in iterative_hirshfeld_charges()
629 intgrid.construct_hirshfeld(hirshi.get(),tol); in iterative_hirshfeld_charges()
671 intgrid.construct_hirshfeld(hirsh,tol); in stockholder_charges()
687 intgrid.construct_hirshfeld(hirsh,tol); in stockholder_charges()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Ddftgrid.cpp2892 angshell_t AngularGrid::construct_hirshfeld(const Hirshfeld & hirsh, double otoler) { in construct_hirshfeld() function in AngularGrid
3658 void DFTGrid::construct_hirshfeld(const Hirshfeld & hirsh, double otoler) { in construct_hirshfeld() function in DFTGrid
3710 grids[i]=wrk[ith].construct_hirshfeld(hirsh,otoler/nrad[grids[i].atind]); in construct_hirshfeld()
H A Ddftgrid.h340 angshell_t construct_hirshfeld(const Hirshfeld & Hirsh, double otol);
534 void construct_hirshfeld(const Hirshfeld & hirsh, double stol);
H A Dhirshfeldi.cpp225 intgrid.construct_hirshfeld(ISA,tol); in iterate()
H A Dlocalization.cpp952 grid.construct_hirshfeld(hirsh,otol); in Pipek()
H A Dproperties.cpp549 intgrid.construct_hirshfeld(hirsh,tol); in hirshfeld_charges()
567 intgrid.construct_hirshfeld(hirsh,tol); in hirshfeld_charges()
611 intgrid.construct_hirshfeld(hirshi.get(),tol); in iterative_hirshfeld_charges()
629 intgrid.construct_hirshfeld(hirshi.get(),tol); in iterative_hirshfeld_charges()
671 intgrid.construct_hirshfeld(hirsh,tol); in stockholder_charges()
687 intgrid.construct_hirshfeld(hirsh,tol); in stockholder_charges()