Searched refs:grad_up2 (Results 1 – 6 of 6) sorted by relevance
/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | BLYPFunctional.cpp | 135 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 D | BHandHLYPFunctional.cpp | 127 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 D | B3LYPFunctional.cpp | 128 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 D | BLYPFunctional.h | 43 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 D | B3LYPFunctional.h | 38 double grad_up2, double grad_dn2, double grad_up_grad_dn,
|
H A D | BHandHLYPFunctional.h | 38 double grad_up2, double grad_dn2, double grad_up_grad_dn,
|