/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_xscan.F | 130 double precision tauN, tauW, tauU 209 tauU = 0.3d0*Pconst*rhoval**F53 217 a=(tauN-tauW)/tauU 222 a=(tauN-tauW)/(tauU + 1d-4*facttwo**f53) 288 dadg = -F18*rrho/tauU 289 dadt = 1d0/tauU 290 dadr = F13*(8d0*tauW - 5.0*tauN)*rrho/tauU 292 dadg = -F18*rrho/(tauU + 1d-4*facttwo**f53) 293 dadt = 1d0/(tauU + 1d-4*facttwo**f53) 294 dadr = 5d0/3d0*(p - a)*tauU*rrho/(tauU +1d-4*facttwo**f53)
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H A D | xc_xtpss03.F | 113 double precision tauN, tauW, tauU 191 tauU=0.3d0*P32*rhoval**F53 198 al=(tauN-tauW)/tauU 283 daldt=1.d0/tauU
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H A D | xc_xmvs15.F | 113 double precision tauN, tauW, tauU, gamma 168 tauU = 0.3d0*Pconst*rhoval**F53
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_xscan.F | 134 double precision tauN, tauW, tauU 213 tauU = 0.3d0*Pconst*rhoval**F53 221 a=(tauN-tauW)/tauU 226 a=(tauN-tauW)/(tauU + 1d-4*facttwo**f53) 292 dadg = -F18*rrho/tauU 293 dadt = 1d0/tauU 296 dadg = -F18*rrho/(tauU + 1d-4*facttwo**f53) 297 dadt = 1d0/(tauU + 1d-4*facttwo**f53) 298 dadr = 5d0/3d0*(p - a)*tauU*rrho/(tauU +1d-4*facttwo**f53)
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H A D | xc_xr2scan.F | 114 double precision tauN, tauW, tauU 194 tauU = 0.3d0*Pconst*rhoval**F53 201 alpha=(tauN-tauW)/(tauU + eta*tauW) 246 dadt = 1d0/(tauU + eta*tauW) 247 dadg = -f18*rrho*(alpha*eta + 1d0)/(tauU + eta*tauW) 248 dadr = f53*tauU*rrho/(tauU + eta*tauW)*(p-alpha+eta*p*alpha)
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H A D | xc_xtpss03.F | 113 double precision tauN, tauW, tauU 191 tauU=0.3d0*P32*rhoval**F53 198 al=(tauN-tauW)/tauU 283 daldt=1.d0/tauU
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H A D | xc_xmvs15.F | 113 double precision tauN, tauW, tauU, gamma 168 tauU = 0.3d0*Pconst*rhoval**F53
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H A D | xc_xr2scanl.F | 118 double precision tauN, tauW, tauU 204 tauU = 0.3d0*Pconst*rho53
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_x_scan.F | 136 double precision tauN, tauW, tauU 204 tauU = 0.3d0*Pconst*rhoval**F53 211 a=(tauN-tauW)/tauU 258 dadg = -F18*rrho/tauU 259 dadt = 1d0/tauU 260 dadr = F13*(8d0*tauW - 5.0*tauN)*rrho/tauU
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H A D | nwpwxc_x_tpss03.F | 148 double precision tauN, tauW, tauU 226 tauU=0.3d0*P32*rhoval**F53 232 al=(tauN-tauW)/tauU 317 daldt=1.d0/tauU
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_x_scan.F | 136 double precision tauN, tauW, tauU 204 tauU = 0.3d0*Pconst*rhoval**F53 211 a=(tauN-tauW)/tauU 258 dadg = -F18*rrho/tauU 259 dadt = 1d0/tauU 260 dadr = F13*(8d0*tauW - 5.0*tauN)*rrho/tauU
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H A D | nwpwxc_x_tpss03.F | 148 double precision tauN, tauW, tauU 226 tauU=0.3d0*P32*rhoval**F53 232 al=(tauN-tauW)/tauU 317 daldt=1.d0/tauU
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | scan.f | 23 real*8 n_13,n_23,n_53,n_83,inv_n,agr2,tauW,tauU local 59 tauU = 0.3d0*P23*n_53 98 alpha = (tau-tauW)/tauU 102 dalpha_dagr = -dtauW_dagr/tauU 103 dalpha_dtau = 1.0d0/tauU 251 real*8 tauU,tauW local 398 tauU = 0.3d0*P23*n_53 411 dalpha_dtau = 1.0d0/tauU 525 real*8 ds,dds_dzeta,tauU,tauW local 745 tauU = 0.3d0*P23*ds*n_53 [all …]
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H A D | m06-l.f | 45 real*8 tauU,t,dt_dn,dt_dtau 188 tauU = P23*n_53 189 t = tauU/tau 450 real*8 tauU,t,dt_dn,dt_dtau 602 tauU = P23*nup_53 603 t = tauU/tauup 708 tauU = P23*ndn_53 709 t = tauU/taudn
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H A D | m06.f | 45 real*8 tauU,t,dt_dn,dt_dtau local 188 tauU = P23*n_53 189 t = tauU/tau 450 real*8 tauU,t,dt_dn,dt_dtau local 609 tauU = P23*nup_53 610 t = tauU/tauup 715 tauU = P23*ndn_53 716 t = tauU/taudn
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H A D | m06_xc.f | 21 real*8 tauU,t,dt_dn,dt_dtau local 34 tauU = P23*n_53 35 t = tauU/tau
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H A D | tpss03.f | 20 real*8 n_13,n_53,n_83,inv_n,agr2,tauW,tauU local 49 tauU = 0.3d0*P23*n_53 78 dalpha_dtau = 1.0d0/tauU
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | scan.f | 20 real*8 n_13,n_53,n_83,inv_n,agr2,tauW,tauU 50 tauU = 0.3d0*P23*n_53 78 dalpha_dtau = 1.0d0/tauU 216 real*8 tauU,tauW 362 tauU = 0.3d0*P23*n_53 390 dalpha_dtau = 1.0d0/tauU 504 real*8 ds,dds_dzeta,tauU,tauW 723 tauU = 0.3d0*P23*ds*n_53 758 dalpha_dtauup = 1.0d0/tauU
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H A D | tpss03.f | 20 real*8 n_13,n_53,n_83,inv_n,agr2,tauW,tauU 49 tauU = 0.3d0*P23*n_53 78 dalpha_dtau = 1.0d0/tauU
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_x_tpss03.F | 229 type(nwad_dble)::tauN, tauW, tauU 307 tauU=0.3d0*P32*rhoval**F53 317 al=(tauN-tauW)/tauU
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_x_tpss03.F | 229 type(nwad_dble)::tauN, tauW, tauU 307 tauU=0.3d0*P32*rhoval**F53 317 al=(tauN-tauW)/tauU
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/dports/math/R-cran-quantreg/quantreg/R/ |
H A D | quantreg.R | 337 tauU <- pmin(tau + bn, 1 - 1/df) functionVar 343 pu <- yhat[cbind(1:n, cut(tauU, tauhat, label = FALSE))]
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