/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | semi_empirical_types.F | 73 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 …]
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H A D | semi_empirical_par_utils.F | 304 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 + &
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H A D | se_core_matrix.F | 92 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)
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H A D | semi_empirical_parameters.F | 5251 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | semi_empirical_types.F | 73 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 …]
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H A D | semi_empirical_par_utils.F | 304 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 + &
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H A D | se_core_matrix.F | 92 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)
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H A D | semi_empirical_parameters.F | 5251 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 …]
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