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Searched refs:eisol (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dsemi_empirical_types.F73 REAL(KIND=dp) :: eisol component
277 sep%eisol = 0.0_dp
367 … beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, & argument
380 REAL(KIND=dp), OPTIONAL :: uss, upp, udd, uff, alp, eisol, gss, & local
405 IF (PRESENT(eisol)) eisol = sep%eisol
465 … beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, & argument
479 REAL(KIND=dp), OPTIONAL :: uss, upp, udd, uff, alp, eisol, gss, & local
504 IF (PRESENT(eisol)) sep%eisol = eisol
686 eisol, gp2, gpp, gsp, gss, hsp, udd, & local
707 alp=alp, eisol=eisol, gss=gss, gsp=gsp, gpp=gpp, gp2=gp2, &
[all …]
H A Dsemi_empirical_par_utils.F304 sep%eisol = sep%eisol/evolt
343 REAL(KIND=dp) :: ad, am, aq, d1, d2, d3, dd, df, eisol, gdd1, gp2, gp2c, gpp, gppc, gqq, & local
388 eisol = uss*ios + upp*iop + udd*iod + gss*gssc + gpp*gppc + gsp*gspc + gp2*gp2c + hsp*hspc
435 IF (ABS(sep%eisol) < EPSILON(0.0_dp)) sep%eisol = eisol
952 sep%eisol = sep%eisol + ir016(sep%z)*r016 + &
H A Dse_core_matrix.F92 REAL(KIND=dp) :: delta, dr, econst, eheat, eisol, kh, & local
209 … beta=beta_a, uss=uss, upp=upp, udd=udd, uff=uff, eisol=eisol, eheat=eheat, &
211 econst = econst - (eisol - eheat)*REAL(natom, dp)
H A Dsemi_empirical_parameters.F5251 sep%eisol = -13.120566_dp
5277 sep%eisol = -113.428242_dp
5308 sep%eisol = -158.416205_dp
5339 sep%eisol = -292.188766_dp
5370 sep%eisol = -442.457133_dp
5402 sep%eisol = -66.839000_dp
5433 sep%eisol = -117.212854_dp
5464 sep%eisol = -166.336554_dp
5496 sep%eisol = -305.715201_dp
5529 sep%eisol = -351.013887_dp
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dsemi_empirical_types.F73 REAL(KIND=dp) :: eisol component
277 sep%eisol = 0.0_dp
367 … beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, & argument
380 REAL(KIND=dp), OPTIONAL :: uss, upp, udd, uff, alp, eisol, gss, & local
405 IF (PRESENT(eisol)) eisol = sep%eisol
465 … beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, & argument
479 REAL(KIND=dp), OPTIONAL :: uss, upp, udd, uff, alp, eisol, gss, & local
504 IF (PRESENT(eisol)) sep%eisol = eisol
686 eisol, gp2, gpp, gsp, gss, hsp, udd, & local
707 alp=alp, eisol=eisol, gss=gss, gsp=gsp, gpp=gpp, gp2=gp2, &
[all …]
H A Dsemi_empirical_par_utils.F304 sep%eisol = sep%eisol/evolt
343 REAL(KIND=dp) :: ad, am, aq, d1, d2, d3, dd, df, eisol, gdd1, gp2, gp2c, gpp, gppc, gqq, & local
388 eisol = uss*ios + upp*iop + udd*iod + gss*gssc + gpp*gppc + gsp*gspc + gp2*gp2c + hsp*hspc
435 IF (ABS(sep%eisol) < EPSILON(0.0_dp)) sep%eisol = eisol
952 sep%eisol = sep%eisol + ir016(sep%z)*r016 + &
H A Dse_core_matrix.F92 REAL(KIND=dp) :: delta, dr, econst, eheat, eisol, kh, & local
209 … beta=beta_a, uss=uss, upp=upp, udd=udd, uff=uff, eisol=eisol, eheat=eheat, &
211 econst = econst - (eisol - eheat)*REAL(natom, dp)
H A Dsemi_empirical_parameters.F5251 sep%eisol = -13.120566_dp
5277 sep%eisol = -113.428242_dp
5308 sep%eisol = -158.416205_dp
5339 sep%eisol = -292.188766_dp
5370 sep%eisol = -442.457133_dp
5402 sep%eisol = -66.839000_dp
5433 sep%eisol = -117.212854_dp
5464 sep%eisol = -166.336554_dp
5496 sep%eisol = -305.715201_dp
5529 sep%eisol = -351.013887_dp
[all …]