Searched refs:construct_hirshfeld (Results 1 – 10 of 10) sorted by path
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | dftgrid.cpp | 2892 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 D | dftgrid.h | 340 angshell_t construct_hirshfeld(const Hirshfeld & Hirsh, double otol); 534 void construct_hirshfeld(const Hirshfeld & hirsh, double stol);
|
H A D | hirshfeldi.cpp | 225 intgrid.construct_hirshfeld(ISA,tol); in iterate()
|
H A D | localization.cpp | 952 grid.construct_hirshfeld(hirsh,otol); in Pipek()
|
H A D | properties.cpp | 549 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 D | dftgrid.cpp | 2892 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 D | dftgrid.h | 340 angshell_t construct_hirshfeld(const Hirshfeld & Hirsh, double otol); 534 void construct_hirshfeld(const Hirshfeld & hirsh, double stol);
|
H A D | hirshfeldi.cpp | 225 intgrid.construct_hirshfeld(ISA,tol); in iterate()
|
H A D | localization.cpp | 952 grid.construct_hirshfeld(hirsh,otol); in Pipek()
|
H A D | properties.cpp | 549 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()
|