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

/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DBHandHLYPFunctional.cpp121 double grx_up = grad_rho_up[0][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.cpp122 double grx_up = grad_rho_up[0][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.cpp567 const double grx_up = xcf_->grad_rho_up[0][ir]; in compute_stress() local
570 const double grx2_up = grx_up * grx_up; in compute_stress()
607 sum3 += v2_upup_ir * grx_up * gry_up + in compute_stress()
608 v2_updn_ir * grx_up * gry_dn + in compute_stress()
617 sum5 += v2_upup_ir * grx_up * grz_up + in compute_stress()
618 v2_updn_ir * grx_up * grz_dn + in compute_stress()
1181 const double grx2_up = grx_up * grx_up; in compute_stress()
1225 sum3 += v2_upup_ir * grx_up * gry_up + in compute_stress()
1226 v2_updn_ir * grx_up * gry_dn + in compute_stress()
1237 sum5 += v2_upup_ir * grx_up * grz_up + in compute_stress()
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H A DPBEFunctional.cpp124 double grx_up = grad_rho_up[0][i]; in setxc() local
130 double grx = grx_up + grx_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.cpp129 double grx_up = grad_rho_up[0][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.cpp946 double grx_up = grad_rho_up[0][i]; in setxc() local
952 double grx = grx_up + grx_dn; in setxc()
956 sqrt(grx_up * grx_up + gry_up * gry_up + grz_up * grz_up); in setxc()
H A DRSHFunctional.cpp953 double grx_up = grad_rho_up[0][i]; in setxc() local
959 double grx = grx_up + grx_dn; in setxc()
963 sqrt(grx_up * grx_up + gry_up * gry_up + grz_up * grz_up); in setxc()
H A DSCANFunctional.cpp141 double grx_up = grad_rho_up[0][i]; in setxc() local
147 double grx = grx_up + grx_dn; in setxc()
150 double grad_up = sqrt(grx_up*grx_up + gry_up*gry_up + grz_up*grz_up); in setxc()