| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | BHandHLYPFunctional.cpp | 74 exc_dn = &_exc_dn[0]; in BHandHLYPFunctional()
111 assert( exc_dn != 0 ); in setxc()
132 &exc_up[i],&exc_dn[i],&vxc1_up[i],&vxc1_dn[i], in setxc()
173 double *exc_up, double *exc_dn, double *vxc1_up, double *vxc1_dn, in excbhandhlyp() argument
202 *exc_dn = xb88_coeff * ex_b88_dn + in excbhandhlyp()
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| H A D | B3LYPFunctional.cpp | 75 exc_dn = &_exc_dn[0]; in B3LYPFunctional()
112 assert( exc_dn != 0 ); in setxc()
133 &exc_up[i],&exc_dn[i],&vxc1_up[i],&vxc1_dn[i], in setxc()
186 double *exc_up, double *exc_dn, double *vxc1_up, double *vxc1_dn, in excb3lyp_sp() argument
231 *exc_dn = xlda_coeff * ex_lda + in excb3lyp_sp()
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| H A D | XCFunctional.h | 69 double *exc, *exc_up, *exc_dn; variable
90 exc = exc_up = exc_dn = 0; in XCFunctional()
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| H A D | PBEFunctional.cpp | 77 exc_dn = &_exc_dn[0]; in PBEFunctional()
113 assert( exc_dn != 0 ); in setxc()
136 excpbe_sp(rho_up[i],rho_dn[i],grad_up,grad_dn,grad,&exc_up[i],&exc_dn[i], in setxc()
284 double grad_up, double grad_dn, double grad, double *exc_up, double *exc_dn, in excpbe_sp() argument
311 *exc_dn = 0.0; in excpbe_sp()
471 *exc_dn = x_coeff_ * ex_dn + c_coeff_ * ( ec + h ); in excpbe_sp()
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| H A D | B3LYPFunctional.h | 39 double *exc_up, double *exc_dn, double *vxc1_up, double *vxc1_dn,
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| H A D | BHandHLYPFunctional.h | 39 double *exc_up, double *exc_dn, double *vxc1_up, double *vxc1_dn,
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| H A D | PBEFunctional.h | 42 double *exc_up, double *exc_dn,
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| H A D | SCANFunctional.h | 42 double grad, double tau_up, double tau_dn, double *exc_up, double *exc_dn,
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| H A D | BLYPFunctional.cpp | 73 exc_dn = &_exc_dn[0]; in BLYPFunctional()
117 assert( exc_dn != 0 ); in setxc()
147 exc_dn[i] = ex_dn + ec_dn; in setxc()
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| H A D | SCANFunctional.cpp | 87 exc_dn = &exc_dn_[0]; in SCANFunctional()
129 assert( exc_dn != 0 ); in setxc()
154 &exc_up[i],&exc_dn[i],&vxc1_up[i],&vxc1_dn[i],&vxc2_upup[i], in setxc()
472 double *exc_dn, double *vxc1_up, double *vxc1_dn, double *vxc2_upup, in excSCAN_sp() argument
547 *exc_dn = 0.0; in excSCAN_sp()
988 *exc_dn = x_coeff_ * ex_dn + c_coeff_ * ec; in excSCAN_sp()
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| H A D | HSEFunctional.cpp | 98 exc_dn = &_exc_dn[0]; in HSEFunctional()
934 assert(exc_dn != 0); in setxc()
973 exc_dn[i] = ex_dn + c_coeff_ * ec; in setxc()
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| H A D | RSHFunctional.cpp | 107 exc_dn = &_exc_dn[0]; in RSHFunctional()
941 assert(exc_dn != 0); in setxc()
980 exc_dn[i] = ex_dn + c_coeff_ * ec; in setxc()
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| H A D | XCPotential.cpp | 403 const double *const edn = xcf_->exc_dn; in update()
557 const double *const edn = xcf_->exc_dn; in compute_stress()
891 const double *const edn = xcf_->exc_dn; in compute_stress()
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