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Searched refs:gry_dn (Results 1 – 8 of 8) sorted by relevance

/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DBHandHLYPFunctional.cpp125 double gry_dn = grad_rho_dn[1][i]; in setxc() local
128 double grad_dn2 = grx_dn*grx_dn + gry_dn*gry_dn + grz_dn*grz_dn; in setxc()
129 double grad_up_grad_dn = grx_up*grx_dn + gry_up*gry_dn + grz_up*grz_dn; in setxc()
H A DB3LYPFunctional.cpp126 double gry_dn = grad_rho_dn[1][i]; in setxc() local
129 double grad_dn2 = grx_dn*grx_dn + gry_dn*gry_dn + grz_dn*grz_dn; in setxc()
130 double grad_up_grad_dn = grx_up*grx_dn + gry_up*gry_dn + grz_up*grz_dn; in setxc()
H A DXCPotential.cpp576 const double gry_dn = xcf_->grad_rho_dn[1][ir]; in compute_stress() local
579 const double gry2_dn = gry_dn * gry_dn; in compute_stress()
608 v2_updn_ir * grx_up * gry_dn + in compute_stress()
610 v2_dndn_ir * grx_dn * gry_dn; in compute_stress()
614 v2_dnup_ir * gry_dn * grz_up + in compute_stress()
615 v2_dndn_ir * gry_dn * grz_dn; in compute_stress()
1190 const double gry2_dn = gry_dn * gry_dn; in compute_stress()
1226 v2_updn_ir * grx_up * gry_dn + in compute_stress()
1228 v2_dndn_ir * grx_dn * gry_dn - in compute_stress()
1233 v2_dnup_ir * gry_dn * grz_up + in compute_stress()
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H A DPBEFunctional.cpp128 double gry_dn = grad_rho_dn[1][i]; in setxc() local
131 double gry = gry_up + gry_dn; in setxc()
134 double grad_dn = sqrt(grx_dn*grx_dn + gry_dn*gry_dn + grz_dn*grz_dn); in setxc()
H A DBLYPFunctional.cpp133 double gry_dn = grad_rho_dn[1][i]; in setxc() local
136 double grad_dn2 = grx_dn*grx_dn + gry_dn*gry_dn + grz_dn*grz_dn; in setxc()
137 double grad_up_grad_dn = grx_up*grx_dn + gry_up*gry_dn + grz_up*grz_dn; in setxc()
H A DHSEFunctional.cpp950 double gry_dn = grad_rho_dn[1][i]; in setxc() local
953 double gry = gry_up + gry_dn; in setxc()
958 sqrt(grx_dn * grx_dn + gry_dn * gry_dn + grz_dn * grz_dn); in setxc()
H A DRSHFunctional.cpp957 double gry_dn = grad_rho_dn[1][i]; in setxc() local
960 double gry = gry_up + gry_dn; in setxc()
965 sqrt(grx_dn * grx_dn + gry_dn * gry_dn + grz_dn * grz_dn); in setxc()
H A DSCANFunctional.cpp145 double gry_dn = grad_rho_dn[1][i]; in setxc() local
148 double gry = gry_up + gry_dn; in setxc()
151 double grad_dn = sqrt(grx_dn*grx_dn + gry_dn*gry_dn + grz_dn*grz_dn); in setxc()