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Searched refs:norm_orb (Results 1 – 4 of 4) sorted by relevance

/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/
H A DWannier_method.cpp342 Array1 <doublevar> norm_orb(norb); in calculate_overlap() local
343 norm_orb=0.0; in calculate_overlap()
360 for(int i=0; i < norb; i++) norm_orb(i)+=mymovals(i,0)*mymovals(i,0); in calculate_overlap()
382 for(int i=0; i< norb; i++) norm_orb(i)=sqrt(norm_orb(i)); in calculate_overlap()
387 eikr(d,i,j)/=norm_orb(i)*norm_orb(j); in calculate_overlap()
395 phi2phi2(i,j)/=(norm_orb(i)*norm_orb(i)*norm_orb(j)*norm_orb(j)); in calculate_overlap()
H A DPlot_method.cpp544 Array1 <doublevar> norm_orb(norb); in plot_tbdm_file() local
545 norm_orb=0; in plot_tbdm_file()
548 norm_orb(i)+=grid(0,i,p)*grid(0,i,p); in plot_tbdm_file()
550 norm_orb(i)*=vol; in plot_tbdm_file()
551 norm_orb(i)=sqrt(norm_orb(i)); in plot_tbdm_file()
557 grid(0,i,p)/=norm_orb(i); in plot_tbdm_file()
575 mymovals(i,0)/=norm_orb(i); in plot_tbdm_file()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/
H A Dgeneric_shg_integrals_init.F153 REAL(KIND=dp), DIMENSION(:, :), POINTER :: norm_orb, norm_ri, zet_orb, zet_ri local
166 ALLOCATE (norm_orb(nset_orb, maxshell_orb))
171 CALL basis_norm_shg(orb_basis, norm_orb)
228 scon1 = norm_orb(iset, ishell)*gcc_orb
247 DEALLOCATE (norm_orb, norm_ri, shg_fac)
/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/
H A Dgeneric_shg_integrals_init.F153 REAL(KIND=dp), DIMENSION(:, :), POINTER :: norm_orb, norm_ri, zet_orb, zet_ri local
166 ALLOCATE (norm_orb(nset_orb, maxshell_orb))
171 CALL basis_norm_shg(orb_basis, norm_orb)
228 scon1 = norm_orb(iset, ishell)*gcc_orb
247 DEALLOCATE (norm_orb, norm_ri, shg_fac)