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Searched refs:ux_p (Results 1 – 12 of 12) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/
H A Dgga_exchange.c50 double ux_p, ux_f; local
107 ux_p = -(3.0/2.0)*alpha*n_onethird;
122 Vx[0][i] = ux_p + f*(ux_f-ux_p) + (+1.0-xi)*(df*(ex_f-ex_p));
123 Vx[1][i] = ux_p + f*(ux_f-ux_p) + (-1.0-xi)*(df*(ex_f-ex_p));
H A Ddirac_exchange.c72 double ux_p; local
99 ux_p = -(3.0/2.0)*alpha*n_onethird;
102 Vx[i] = ux_p;
H A Dpbe_exchange.c46 double ux_p; local
119 ux_p = -(3.0/4.0)*n_onethird*(
126 Vx[i] = ux_p;
H A Drevpbe_exchange.c46 double ux_p; local
120 ux_p = -(3.0/4.0)*n_onethird*(
127 Vx[i] = ux_p;
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/
H A Dgga_exchange.c50 double ux_p, ux_f; local
107 ux_p = -(3.0/2.0)*alpha*n_onethird;
122 Vx[0][i] = ux_p + f*(ux_f-ux_p) + (+1.0-xi)*(df*(ex_f-ex_p));
123 Vx[1][i] = ux_p + f*(ux_f-ux_p) + (-1.0-xi)*(df*(ex_f-ex_p));
H A Ddirac_exchange.c72 double ux_p; local
99 ux_p = -(3.0/2.0)*alpha*n_onethird;
102 Vx[i] = ux_p;
H A Dpbe_exchange.c46 double ux_p; local
119 ux_p = -(3.0/4.0)*n_onethird*(
126 Vx[i] = ux_p;
H A Drevpbe_exchange.c46 double ux_p; local
120 ux_p = -(3.0/4.0)*n_onethird*(
127 Vx[i] = ux_p;
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/paw_atom/
H A Dpaw_dirac_exchange.c42 double ux_p; in paw_generate_exchange_pot_LDA() local
58 ux_p = -(3.0/2.0)*alpha*n_onethird; in paw_generate_exchange_pot_LDA()
60 Vx[i] = ux_p ; in paw_generate_exchange_pot_LDA()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/paw_atom/
H A Dpaw_dirac_exchange.c42 double ux_p; in paw_generate_exchange_pot_LDA() local
58 ux_p = -(3.0/2.0)*alpha*n_onethird; in paw_generate_exchange_pot_LDA()
60 Vx[i] = ux_p ; in paw_generate_exchange_pot_LDA()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/
H A Db3lyp.F128 real*8 ex_p,ux_p,ex_f,ux_f local
177 ux_p = frthrd*(xp/x**2)
181 fnxup_dirac = ux_p + ff*(ux_f-ux_p) + (+1.0d0-xi)*dff*(ex_f-ex_p)
182 fnxdn_dirac = ux_p + ff*(ux_f-ux_p) + (-1.0d0-xi)*dff*(ex_f-ex_p)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/
H A Db3lyp.F126 real*8 ex_p,ux_p,ex_f,ux_f
175 ux_p = frthrd*(xp/x**2)
179 fnxup_dirac = ux_p + ff*(ux_f-ux_p) + (+1.0d0-xi)*dff*(ex_f-ex_p)
180 fnxdn_dirac = ux_p + ff*(ux_f-ux_p) + (-1.0d0-xi)*dff*(ex_f-ex_p)