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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_gill96.F79 rho43 = rho13*rhoval
84 Ex = Ex + 2d0*rho43*C*qwght(n)*fac
98 x = dsqrt(gamma)/rho43
139 rho43 = rho13*rhoval
144 Ex = Ex + rho43*C*qwght(n)*fac
157 x = dsqrt(gamma)/rho43
163 Ex = Ex + rho43*g*qwght(n)*fac
193 rho43 = rho13*rhoval
198 Ex = Ex + rho43*C*qwght(n)*fac
211 x = dsqrt(gamma)/rho43
[all …]
H A Dxc_ssbD_1.F94 rho43 = C*rho(n,1)**F43
96 rho13 = F43*rho43*rrho
108 s = Cs*gam12/rho43
134 & + rho43*d2g(1))*fac*2d0
139 & + rho43*d2g(3)*fac*8d0
158 rho13 = F43*rho43*rrho
168 s = Cs*gam12/rho43
198 & + rho43*d2g(2))*fac
209 rho13 = F43*rho43*rrho
219 s = Cs*gam12/rho43
[all …]
H A Dxc_xpbe96.F160 rho43 = C*rho(n,1)**F43
162 rho13 = F43*rho43*rrho
189 s = Cs*gam12/rho43
327 rho13 = F43*rho43*rrho
353 s = Cs*gam12/rho43
399 & + rho43*d2g(2))*fac
441 2 + rho43*d3g(3))*fac
452 rho13 = F43*rho43*rrho
478 s = Cs*gam12/rho43
521 & + rho43*d2g(2))*fac
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_gill96.F79 rho43 = rho13*rhoval
84 Ex = Ex + 2d0*rho43*C*qwght(n)*fac
98 x = dsqrt(gamma)/rho43
139 rho43 = rho13*rhoval
144 Ex = Ex + rho43*C*qwght(n)*fac
157 x = dsqrt(gamma)/rho43
163 Ex = Ex + rho43*g*qwght(n)*fac
193 rho43 = rho13*rhoval
198 Ex = Ex + rho43*C*qwght(n)*fac
211 x = dsqrt(gamma)/rho43
[all …]
H A Dxc_ssbD_1.F94 rho43 = C*rho(n,1)**F43
96 rho13 = F43*rho43*rrho
108 s = Cs*gam12/rho43
134 & + rho43*d2g(1))*fac*2d0
139 & + rho43*d2g(3)*fac*8d0
158 rho13 = F43*rho43*rrho
168 s = Cs*gam12/rho43
198 & + rho43*d2g(2))*fac
209 rho13 = F43*rho43*rrho
219 s = Cs*gam12/rho43
[all …]
H A Dxc_xpbe96.F160 rho43 = C*rho(n,1)**F43
162 rho13 = F43*rho43*rrho
189 s = Cs*gam12/rho43
327 rho13 = F43*rho43*rrho
353 s = Cs*gam12/rho43
399 & + rho43*d2g(2))*fac
441 2 + rho43*d3g(3))*fac
452 rho13 = F43*rho43*rrho
478 s = Cs*gam12/rho43
521 & + rho43*d2g(2))*fac
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_ssbD_1.F120 rho43 = C*rho(n,R_T)**F43
122 rho13 = F43*rho43*rrho
134 s = Cs*gam12/rho43
159 & + rho43*d2g(1))*wght*2d0
164 & + rho43*d2g(3)*wght*8d0
183 rho13 = F43*rho43*rrho
194 s = Cs*gam12/rho43
222 & + rho43*d2g(2))*wght
233 rho13 = F43*rho43*rrho
244 s = Cs*gam12/rho43
[all …]
H A Dnwpwxc_x_rpbe.F144 rho43 = C*rho(n,R_T)**F43
146 rho13 = F43*rho43*rrho
165 s = Cs*gam12/rho43
197 & +wght*rho43*d2g(3)*8.0d0
218 rho13 = F43*rho43*rrho
237 s = Cs*gam12/rho43
267 & + rho43*d2g(2))
269 & +wght*rho43*d2g(3)*0.5d0
280 rho13 = F43*rho43*rrho
299 s = Cs*gam12/rho43
[all …]
H A Dnwpwxc_x_gill.F107 rho43 = rho13*rhoval
113 func(n) = func(n) + 2.d0*rho43*C*wght
127 x = dsqrt(gamma)/rho43
169 rho43 = rho13*rhoval
175 func(n) = func(n) + rho43*C*wght
188 x = dsqrt(gamma)/rho43
195 func(n) = func(n) + rho43*g*wght
225 rho43 = rho13*rhoval
231 func(n) = func(n) + rho43*C*wght
244 x = dsqrt(gamma)/rho43
[all …]
H A Dnwpwxc_x_pbe.F175 rho43 = C*rho(n,R_T)**F43
177 rho13 = F43*rho43*rrho
196 s = Cs*gam12/rho43
228 & +wght*rho43*d2g(3)*8.0d0
249 rho13 = F43*rho43*rrho
268 s = Cs*gam12/rho43
298 & + rho43*d2g(2))
300 & +wght*rho43*d2g(3)*0.5d0
311 rho13 = F43*rho43*rrho
330 s = Cs*gam12/rho43
[all …]
H A Dnwpwxc_x_campbe.F170 rho13 = F43*rho43*rrho
178 Etmp = rho43
192 s = Cs*gam12/rho43
211 Etmp = Etmp + rho43*g
213 Ctmp = 2d0*rho43*d1g(2)
261 rho13 = F43*rho43*rrho
269 Etmp = rho43*0.5d0
283 s = Cs*gam12/rho43
343 rho13 = F43*rho43*rrho
351 Etmp = rho43*0.5d0
[all …]
H A Dnwpwxc_x_wpbe.F162 rho43 = C*rho(n,R_T)**F43
164 rho13 = F43*rho43*rrho
178 s = Cs*gam12/rho43
240 & + rho43*d2gs(2))*wght*4d0
242 & + rho43*d2gs(3)*wght*8d0
260 rho13 = F43*rho43*rrho
274 s = Cs*gam12/rho43
324 & + rho43*d2gs(2))*wght
335 rho13 = F43*rho43*rrho
349 s = Cs*gam12/rho43
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_gill.F107 rho43 = rho13*rhoval
113 func(n) = func(n) + 2.d0*rho43*C*wght
127 x = dsqrt(gamma)/rho43
169 rho43 = rho13*rhoval
175 func(n) = func(n) + rho43*C*wght
188 x = dsqrt(gamma)/rho43
195 func(n) = func(n) + rho43*g*wght
225 rho43 = rho13*rhoval
231 func(n) = func(n) + rho43*C*wght
244 x = dsqrt(gamma)/rho43
[all …]
H A Dnwpwxc_x_ssbD_1.F120 rho43 = C*rho(n,R_T)**F43
122 rho13 = F43*rho43*rrho
134 s = Cs*gam12/rho43
159 & + rho43*d2g(1))*wght*2d0
164 & + rho43*d2g(3)*wght*8d0
183 rho13 = F43*rho43*rrho
194 s = Cs*gam12/rho43
222 & + rho43*d2g(2))*wght
233 rho13 = F43*rho43*rrho
244 s = Cs*gam12/rho43
[all …]
H A Dnwpwxc_x_pbe.F175 rho43 = C*rho(n,R_T)**F43
177 rho13 = F43*rho43*rrho
196 s = Cs*gam12/rho43
228 & +wght*rho43*d2g(3)*8.0d0
249 rho13 = F43*rho43*rrho
268 s = Cs*gam12/rho43
298 & + rho43*d2g(2))
300 & +wght*rho43*d2g(3)*0.5d0
311 rho13 = F43*rho43*rrho
330 s = Cs*gam12/rho43
[all …]
H A Dnwpwxc_x_rpbe.F144 rho43 = C*rho(n,R_T)**F43
146 rho13 = F43*rho43*rrho
165 s = Cs*gam12/rho43
197 & +wght*rho43*d2g(3)*8.0d0
218 rho13 = F43*rho43*rrho
237 s = Cs*gam12/rho43
267 & + rho43*d2g(2))
269 & +wght*rho43*d2g(3)*0.5d0
280 rho13 = F43*rho43*rrho
299 s = Cs*gam12/rho43
[all …]
H A Dnwpwxc_x_campbe.F170 rho13 = F43*rho43*rrho
178 Etmp = rho43
192 s = Cs*gam12/rho43
211 Etmp = Etmp + rho43*g
213 Ctmp = 2d0*rho43*d1g(2)
261 rho13 = F43*rho43*rrho
269 Etmp = rho43*0.5d0
283 s = Cs*gam12/rho43
343 rho13 = F43*rho43*rrho
351 Etmp = rho43*0.5d0
[all …]
H A Dnwpwxc_x_wpbe.F162 rho43 = C*rho(n,R_T)**F43
164 rho13 = F43*rho43*rrho
178 s = Cs*gam12/rho43
240 & + rho43*d2gs(2))*wght*4d0
242 & + rho43*d2gs(3)*wght*8d0
260 rho13 = F43*rho43*rrho
274 s = Cs*gam12/rho43
324 & + rho43*d2gs(2))*wght
335 rho13 = F43*rho43*rrho
349 s = Cs*gam12/rho43
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_x_rpbe.F202 rho43 = C*rho(n,R_T)**F43
204 rho13 = F43*rho43*rrho
227 s = Cs*Cs*rgamma(n,G_TT)/(rho43*rho43)
238 func(n) = func(n) + wght*rho43*g
342 rho43 = C*(2d0*rho(n,R_A))**F43
344 rho13 = F43*rho43*rrho
367 s = 4.0d0*Cs*Cs*rgamma(n,G_AA)/(rho43*rho43)
378 func(n) = func(n) + wght*rho43*g*0.5d0
444 rho43 = C*(2.0d0*rho(n,R_B))**F43
446 rho13 = F43*rho43*rrho
[all …]
H A Dnwxc_x_ssbD_1.F132 rho43 = C*rho(n,R_T)**F43
134 rho13 = F43*rho43*rrho
147 s = Cs*Cs*gamma/(rho43*rho43)
158 func(n) = func(n) + rho43*g*wght
194 rho43 = C*(2d0*rho(n,R_A))**F43
196 rho13 = F43*rho43*rrho
208 s = 4.0d0*Cs*Cs*gamma/(rho43*rho43)
219 func(n) = func(n) + rho43*g*wght*0.5d0
245 rho43 = C*(2d0*rho(n,R_B))**F43
247 rho13 = F43*rho43*rrho
[all …]
H A Dnwxc_x_b86b.F119 rho43 = rho(n,R_T)**F43
120 rho73 = rho43 * rho(n,R_T)
121 crho43 = C*rho43
145 dr2_r43 = drho2 / rho43
147 dr2_r83 = dr2_r43 / rho43
185 rho43 = (rho(n,R_A))**F43
187 crho43 = C*rho43
211 dr2_r43 = drho2 / rho43
240 rho43 = rho(n,R_B)**F43
242 crho43 = C*rho43
[all …]
H A Dnwxc_x_opt.F82 type(nwad_dble)::rho13, rho43, gamma, x, g, dg,
103 rho43 = rho13*hrho
111 x = gamma/(4.0d0*rho43*rho43)
120 func(n) = func(n) + 2.d0*rho43*g*wght
142 rho43 = rho13*rho(n,R_A)
149 x = gamma/(rho43*rho43)
158 func(n) = func(n) + rho43*g*wght
174 rho43 = rho13*rho(n,R_B)
181 x = gamma/(rho43*rho43)
189 func(n) = func(n) +rho43*g*wght
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_x_rpbe.F202 rho43 = C*rho(n,R_T)**F43
204 rho13 = F43*rho43*rrho
227 s = Cs*Cs*rgamma(n,G_TT)/(rho43*rho43)
238 func(n) = func(n) + wght*rho43*g
342 rho43 = C*(2d0*rho(n,R_A))**F43
344 rho13 = F43*rho43*rrho
367 s = 4.0d0*Cs*Cs*rgamma(n,G_AA)/(rho43*rho43)
378 func(n) = func(n) + wght*rho43*g*0.5d0
444 rho43 = C*(2.0d0*rho(n,R_B))**F43
446 rho13 = F43*rho43*rrho
[all …]
H A Dnwxc_x_ssbD_1.F132 rho43 = C*rho(n,R_T)**F43
134 rho13 = F43*rho43*rrho
147 s = Cs*Cs*gamma/(rho43*rho43)
158 func(n) = func(n) + rho43*g*wght
194 rho43 = C*(2d0*rho(n,R_A))**F43
196 rho13 = F43*rho43*rrho
208 s = 4.0d0*Cs*Cs*gamma/(rho43*rho43)
219 func(n) = func(n) + rho43*g*wght*0.5d0
245 rho43 = C*(2d0*rho(n,R_B))**F43
247 rho13 = F43*rho43*rrho
[all …]
H A Dnwxc_x_b86b.F119 rho43 = rho(n,R_T)**F43
120 rho73 = rho43 * rho(n,R_T)
121 crho43 = C*rho43
145 dr2_r43 = drho2 / rho43
147 dr2_r83 = dr2_r43 / rho43
185 rho43 = (rho(n,R_A))**F43
187 crho43 = C*rho43
211 dr2_r43 = drho2 / rho43
240 rho43 = rho(n,R_B)**F43
242 crho43 = C*rho43
[all …]

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