/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_gill96.F | 79 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 D | xc_ssbD_1.F | 94 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 D | xc_xpbe96.F | 160 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 D | xc_gill96.F | 79 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 D | xc_ssbD_1.F | 94 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 D | xc_xpbe96.F | 160 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 D | nwpwxc_x_ssbD_1.F | 120 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 D | nwpwxc_x_rpbe.F | 144 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 D | nwpwxc_x_gill.F | 107 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 D | nwpwxc_x_pbe.F | 175 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 D | nwpwxc_x_campbe.F | 170 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 D | nwpwxc_x_wpbe.F | 162 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 D | nwpwxc_x_gill.F | 107 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 D | nwpwxc_x_ssbD_1.F | 120 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 D | nwpwxc_x_pbe.F | 175 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 D | nwpwxc_x_rpbe.F | 144 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 D | nwpwxc_x_campbe.F | 170 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 D | nwpwxc_x_wpbe.F | 162 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 D | nwxc_x_rpbe.F | 202 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 D | nwxc_x_ssbD_1.F | 132 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 D | nwxc_x_b86b.F | 119 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 D | nwxc_x_opt.F | 82 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 D | nwxc_x_rpbe.F | 202 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 D | nwxc_x_ssbD_1.F | 132 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 D | nwxc_x_b86b.F | 119 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 …]
|