Lines Matching refs:d0
70 pi = 4.d0 * datan (1.d0)
71 sinv = (4.d0 * pi * r / 3.d0) ** (1.d0 / 3.d0)
72 rs = 1.d0 / sinv
74 IF (rs.lt.1.d0) goto 10
76 excp = gp / (1.d0 + bp1 * srs + bp2 * rs)
77 excf = gf / (1.d0 + bf1 * srs + bf2 * rs)
78 uxcp = excp * (1.d0 + 7.d0 / 6.d0 * bp1 * srs + 4.d0 / 3.d0 * bp2 &
79 * rs) / (1.d0 + bp1 * srs + bp2 * rs)
80 uxcf = excf * (1.d0 + 7.d0 / 6.d0 * bf1 * srs + 4.d0 / 3.d0 * bf2 &
81 * rs) / (1.d0 + bf1 * srs + bf2 * rs)
86 uxcp = ap * aa + (bp - ap / 3.d0) + 2.d0 / 3.d0 * cp * rs * aa + &
87 (2.d0 * dp - cp) * rs / 3.d0
88 uxcf = af * aa + (bf - af / 3.d0) + 2.d0 / 3.d0 * cf * rs * aa + &
89 (2.d0 * df - cf) * rs / 3.d0
90 20 f = ( (1.d0 + s) ** (4.d0 / 3.d0) + (1.d0 - s) ** (4.d0 / 3.d0) &
91 - 2.d0) / (2.d0** (4.d0 / 3.d0) - 2.d0)
92 ddf = 4.d0 / 3.d0 * ( (1.d0 + s) ** (1.d0 / 3.d0) - (1.d0 - s) ** &
93 (1.d0 / 3.d0) ) / (2.d0** (4.d0 / 3.d0) - 2.d0)
94 uxc = uxcp + f * (uxcf - uxcp) + (excf - excp) * (3.d0 - 2.d0 * &
95 ispin - s) * ddf - .6108871d0 / rs * (1.d0 + (3.d0 - 2.d0 * ispin)&
96 * s) ** (1.d0 / 3.d0)
98 100 uxc = 0.d0
103 200 x = s / 2.d0 + 0.5d0
105 xx = 0.5d0 - s / 2.d0
106 rsf = rs / 75.d0
109 rsp = rs / 30.d0
112 fcf = (1.d0 + rsf3) * log (1.d0 + 1.d0 / rsf) + 0.5d0 * rsf - &
113 rsf2 - 1.d0 / 3.d0
114 fcp = (1.d0 + rsp3) * log (1.d0 + 1.d0 / rsp) + 0.5d0 * rsp - &
115 rsp2 - 1.d0 / 3.d0
126 brs = - 0.0504d0 * log (1.d0 + 30.d0 / rs) - cny
127 trx1 = (2.d0 * x) ** (1.d0 / 3.d0)
128 trx2 = (2.d0 * xx) ** (1.d0 / 3.d0)
131 uxc = vxc / 2.d0
139 FRS (X) = (3.d0 / (4.d0 * PI * X) ) ** (1.d0 / 3.d0)
140 UXCtim (X) = - 0.61088d0 / FRS (X) * (1.d0 + 0.0545d0 * FRS (X) &
141 * dLOG (1.d0 + 11.4d0 / FRS (X) ) )
143 pi = 4.d0 * datan (1.d0)
174 Data e0p, e0A, e0a1, e0b1, e0b2, e0b3, e0b4 / 1.d0, 0.031091d0, &
179 Data e1p, e1A, e1a1, e1b1, e1b2, e1b3, e1b4 / 1.d0, 0.015545d0, &
184 Data ap, aA, aa1, ab1, ab2, ab3, ab4 / 1.d0, 0.016887d0, 0.11125d0,&
194 f (s) = ( (1.d0 + s) ** (4.d0 / 3.d0) + (1.d0 - s) ** (4.d0 / &
195 3.d0) - 2.d0) / (2.d0** (4.d0 / 3.d0) - 2)
198 fprime (s) = (4.d0 / 3.d0) * ( (1.d0 + s) ** (1.d0 / 3.d0) &
199 - (1.d0 - s) ** (1.d0 / 3.d0) ) / (2.d0** (4.d0 / 3.d0) - 2.d0)
202 pi = 4.d0 * datan (1.d0)
203 help = - 3.d0 / (8 * pi) * (9.d0 * pi / 4.d0) ** (1.d0 / 3.d0)
204 rs = 1.d0 / ( (4.d0 * pi * n / 3.d0) ) ** (1.d0 / 3.d0)
208 exrsp = - 3.d0 / (4 * pi * rs) * (9.d0 * pi / 4.d0) ** (1.d0 / &
209 3.d0)
212 ux0 = (4.d0 / 3.d0) * exrsp
213 ux1 = (4.d0 / 3.d0) * exrsf
216 exc0 = - 2.d0 * e0A * (1.d0 + e0a1 * rs) * dlog (1.d0 + 1.d0 / &
217 (2.d0 * e0A * (e0b1 * sqrt (rs) + e0b2 * rs + e0b3 * rs * sqrt ( &
218 rs) + e0b4 * rs** (e0p + 1.d0) ) ) )
221 exc1 = - 2.d0 * e1A * (1.d0 + e1a1 * rs) * dlog (1.d0 + 1.d0 / &
222 (2.d0 * e1A * (e1b1 * sqrt (rs) + e1b2 * rs + e1b3 * rs * sqrt ( &
223 rs) + e1b4 * rs** (e1p + 1.d0) ) ) )
226 alpha = 2.d0 * aA * (1.d0 + aa1 * rs) * dlog (1.d0 + 1.d0 / &
227 (2.d0 * aA * (ab1 * sqrt (rs) + ab2 * rs + ab3 * rs * sqrt (rs) &
228 + ab4 * rs** (ap + 1.d0) ) ) )
231 e0Q0 = - 2.d0 * e0A * (1.d0 + e0a1 * rs)
232 e1Q0 = - 2.d0 * e1A * (1.d0 + e1a1 * rs)
233 aQ0 = - 2.d0 * aA * (1.d0 + aa1 * rs)
235 e0Q1 = 2.d0 * e0A * (e0b1 * sqrt (rs) + e0b2 * rs + e0b3 * rs** ( &
236 3.d0 / 2.d0) + e0b4 * rs** (e0p + 1.d0) )
237 e1Q1 = 2.d0 * e1A * (e1b1 * sqrt (rs) + e1b2 * rs + e1b3 * rs** ( &
238 3.d0 / 2.d0) + e1b4 * rs** (e1p + 1.d0) )
239 aQ1 = 2.d0 * aA * (ab1 * sqrt (rs) + ab2 * rs + ab3 * rs** (3.d0 /&
240 2.d0) + ab4 * rs** (ap + 1.d0) )
242 e0Q1p = e0A * (e0b1 * rs** ( - 1.d0 / 2.d0) + 2.d0 * e0b2 + 3.d0 *&
243 e0b3 * sqrt (rs) + 2.d0 * (e0p + 1.d0) * e0b4 * rs**e0p)
244 e1Q1p = e1A * (e1b1 * rs** ( - 1.d0 / 2.d0) + 2.d0 * e1b2 + 3.d0 *&
245 e1b3 * sqrt (rs) + 2.d0 * (e1p + 1.d0) * e1b4 * rs**e1p)
246 aQ1p = aA * (ab1 * rs** ( - 1.d0 / 2.d0) + 2.d0 * ab2 + 3.d0 * &
247 ab3 * sqrt (rs) + 2.d0 * (ap + 1.d0) * ab4 * rs**ap)
250 dexc0 = - 2.d0 * e0A * e0a1 * dlog (1.d0 + 1.d0 / e0Q1) - (e0Q0 * &
254 dexc1 = - 2.d0 * e1A * e1a1 * dlog (1.d0 + 1.d0 / e1Q1) - (e1Q0 * &
258 dalpha = 2.d0 * aA * aa1 * dlog (1.d0 + 1.d0 / aQ1) + (aQ0 * aQ1p)&
262 dexcrs = dexc0 * (1.d0 - f (s) * s**4) + dexc1 * f (s) * s**4 + &
263 dalpha * (1.d0 - s**4) * f (s) / fpp0
266 dexcs = 4.d0 * s**3 * f (s) * (exc1 - exc0 - alpha / fpp0) &
267 + fprime (s) * (s**4 * exc1 - s**4 * exc0 + (1.d0 - s**4) * alpha &
275 uxcpw = excpw (n, s) - (rs / 3.d0) * dexcrs - dexcs * (dble (sign &
334 pi = 4.d0 * datan (1.d0)
337 sinv = (4.d0 * pi * r / 3.d0) ** (1.d0 / 3.d0)
338 rs = 1.d0 / sinv
343 IF (rs.lt.1.d0) GOTO 10
345 excp = gp / (1.d0 + bp1 * srs + bp2 * rs)
346 excf = gf / (1.d0 + bf1 * srs + bf2 * rs)
351 20 f = ( (1.d0 + s) ** (4.d0 / 3.d0) + (1.d0 - s) ** (4.d0 / 3.d0) &
352 - 2.d0) / (2.d0** (4.d0 / 3.d0) - 2.d0)
357 100 exc = 0.d0
362 200 x = s / 2.d0 + 0.5d0
363 d43 = 4.d0 / 3.d0
364 rsf = rs / 75.d0
367 rsp = rs / 30.d0
370 fcf = (1.d0 + rsf3) * LOG (1.d0 + 1.d0 / rsf) + 0.5d0 * rsf - &
371 rsf2 - 1.d0 / 3.d0
372 fcp = (1.d0 + rsp3) * LOG (1.d0 + 1.d0 / rsp) + 0.5d0 * rsp - &
373 rsp2 - 1.d0 / 3.d0
378 aa = .5d0** (1.d0 / 3.d0)
381 fx = (x**d43 + (1.d0 - x) **d43 - aa) / (1.d0 - aa)
382 exc = epsxp + epscp + fx * (cny + 4.d0 / 3.d0 * epsxp) / &
384 exc = exc / 2.d0
404 DATA e0p, e0A, e0a1, e0b1, e0b2, e0b3, e0b4 / 1.d0, 0.031091d0, &
409 DATA e1p, e1A, e1a1, e1b1, e1b2, e1b3, e1b4 / 1.d0, 0.015545d0, &
414 DATA ap, aA, aa1, ab1, ab2, ab3, ab4 / 1.d0, 0.016887d0, 0.11125d0,&
423 f (s) = ( (1.d0 + s) ** (4.d0 / 3.d0) + (1.d0 - s) ** (4.d0 / &
424 3.d0) - 2.d0) / (2.d0** (4.d0 / 3.d0) - 2)
427 pi = 4.d0 * datan (1.d0)
428 rs = 1.d0 / ( (4.d0 * pi * n / 3.d0) ) ** (1.d0 / 3.d0)
431 exrsp = - 3.d0 / (4 * pi * rs) * (9.d0 * pi / 4.d0) ** (1.d0 / &
432 3.d0)
436 exc0 = - 2.d0 * e0A * (1.d0 + e0a1 * rs) * dlog (1.d0 + 1.d0 / &
437 (2.d0 * e0A * (e0b1 * SQRT (rs) + e0b2 * rs + e0b3 * rs** (3.d0 / &
438 2.d0) + e0b4 * rs** (e0p + 1.d0) ) ) )
441 exc1 = - 2.d0 * e1A * (1.d0 + e1a1 * rs) * dlog (1.d0 + 1.d0 / &
442 (2.d0 * e1A * (e1b1 * SQRT (rs) + e1b2 * rs + e1b3 * rs** (3.d0 / &
443 2.d0) + e1b4 * rs** (e1p + 1.d0) ) ) )
446 alpha = 2.d0 * aA * (1.d0 + aa1 * rs) * dlog (1.d0 + 1.d0 / &
447 (2.d0 * aA * (ab1 * SQRT (rs) + ab2 * rs + ab3 * rs** (3.d0 / &
448 2.d0) + ab4 * rs** (ap + 1.d0) ) ) )
451 excpw = exc0 + alpha * (1.d0 - s**4) * f (s) / fpp0 + (exc1 - &
467 FRS (X) = (3.d0 / (4.d0 * PI * X) ) ** (1.d0 / 3.d0)
469 / 11.4d0) **3) * dLOG (1.d0 + 11.4d0 / FRS (X) ) + FRS (X) &
470 / 22.8d0 - (FRS (X) / 11.4d0) **2 - 1.d0 / 3.d0) )
472 pi = 4.d0 * datan (1.d0)