Home
last modified time | relevance | path

Searched refs:grad_up2 (Results 1 – 6 of 6) sorted by relevance

/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DBLYPFunctional.cpp135 double grad_up2 = grx_up*grx_up + gry_up*gry_up + grz_up*grz_up; in setxc() local
139 exb88_sp(rho_up[i],rho_dn[i],grad_up2,grad_dn2,grad_up_grad_dn, in setxc()
142 eclyp_sp(rho_up[i],rho_dn[i],grad_up2,grad_dn2,grad_up_grad_dn, in setxc()
260 double grad_up2, double grad_dn2, double grad_up_grad_dn, in exb88_sp() argument
295 const double grada = sqrt(grad_up2); in exb88_sp()
340 double grad_up2, double grad_dn2, double grad_up_grad_dn, in eclyp_sp() argument
423 const double ec1a = ( f1 + f2 + gaa * grad_up2 in eclyp_sp()
426 const double ec1b = ( f1 + f2 + gaa * grad_up2 in eclyp_sp()
461 + dgaa_drha * grad_up2 in eclyp_sp()
465 + dgaa_drhb * grad_up2 in eclyp_sp()
H A DBHandHLYPFunctional.cpp127 double grad_up2 = grx_up*grx_up + gry_up*gry_up + grz_up*grz_up; in setxc() local
131 excbhandhlyp(rho_up[i],rho_dn[i],grad_up2,grad_dn2,grad_up_grad_dn, in setxc()
172 double grad_up2, double grad_dn2, double grad_up_grad_dn, in excbhandhlyp() argument
192 BLYPFunctional::exb88_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excbhandhlyp()
195 BLYPFunctional::eclyp_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excbhandhlyp()
H A DB3LYPFunctional.cpp128 double grad_up2 = grx_up*grx_up + gry_up*gry_up + grz_up*grz_up; in setxc() local
132 excb3lyp_sp(rho_up[i],rho_dn[i],grad_up2,grad_dn2,grad_up_grad_dn, in setxc()
185 double grad_up2, double grad_dn2, double grad_up_grad_dn, in excb3lyp_sp() argument
210 BLYPFunctional::exb88_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excb3lyp_sp()
213 BLYPFunctional::eclyp_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excb3lyp_sp()
H A DBLYPFunctional.h43 double grad_up2, double grad_dn2, double grad_up_grad_dn,
47 double grad_up2, double grad_dn2, double grad_up_grad_dn,
H A DB3LYPFunctional.h38 double grad_up2, double grad_dn2, double grad_up_grad_dn,
H A DBHandHLYPFunctional.h38 double grad_up2, double grad_dn2, double grad_up_grad_dn,