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

/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DBHandHLYPFunctional.cpp123 double grz_up = grad_rho_up[2][i]; in setxc() local
127 double grad_up2 = grx_up*grx_up + gry_up*gry_up + grz_up*grz_up; 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.cpp124 double grz_up = grad_rho_up[2][i]; in setxc() local
128 double grad_up2 = grx_up*grx_up + gry_up*gry_up + grz_up*grz_up; 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.cpp569 const double grz_up = xcf_->grad_rho_up[2][ir]; in compute_stress() local
572 const double grz2_up = grz_up * grz_up; in compute_stress()
612 sum4 += v2_upup_ir * gry_up * grz_up + in compute_stress()
614 v2_dnup_ir * gry_dn * grz_up + in compute_stress()
617 sum5 += v2_upup_ir * grx_up * grz_up + in compute_stress()
619 v2_dnup_ir * grx_dn * grz_up + in compute_stress()
1183 const double grz2_up = grz_up * grz_up; in compute_stress()
1231 sum4 += v2_upup_ir * gry_up * grz_up + in compute_stress()
1233 v2_dnup_ir * gry_dn * grz_up + in compute_stress()
1237 sum5 += v2_upup_ir * grx_up * grz_up + in compute_stress()
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H A DPBEFunctional.cpp126 double grz_up = grad_rho_up[2][i]; in setxc() local
132 double grz = grz_up + grz_dn; in setxc()
133 double grad_up = sqrt(grx_up*grx_up + gry_up*gry_up + grz_up*grz_up); in setxc()
H A DBLYPFunctional.cpp131 double grz_up = grad_rho_up[2][i]; in setxc() local
135 double grad_up2 = grx_up*grx_up + gry_up*gry_up + grz_up*grz_up; 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.cpp948 double grz_up = grad_rho_up[2][i]; in setxc() local
954 double grz = grz_up + grz_dn; in setxc()
956 sqrt(grx_up * grx_up + gry_up * gry_up + grz_up * grz_up); in setxc()
H A DRSHFunctional.cpp955 double grz_up = grad_rho_up[2][i]; in setxc() local
961 double grz = grz_up + grz_dn; in setxc()
963 sqrt(grx_up * grx_up + gry_up * gry_up + grz_up * grz_up); in setxc()
H A DSCANFunctional.cpp143 double grz_up = grad_rho_up[2][i]; in setxc() local
149 double grz = grz_up + grz_dn; in setxc()
150 double grad_up = sqrt(grx_up*grx_up + gry_up*gry_up + grz_up*grz_up); in setxc()