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 D | Wannier_method.cpp | 342 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()
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H A D | Plot_method.cpp | 544 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()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 153 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 153 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)
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