Searched refs:pot0_2 (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_elpot.F | 126 NULLIFY (pot0_2) 128 NULLIFY (pot0_2) 130 ALLOCATE (pot0_2(2, np)) 140 pot0_2(2, 1) = 0.0_dp 146 pot0_2(2, i) = (t - pot0_2(1, i)/x)*dx 151 pot0_2(2, 1) = 0.0_dp 167 pot0_2(1, 1) = pot0_2(1, 1) - A 174 pot0_2(1, i) = pot0_2(1, i) - t 175 pot0_2(2, i) = pot0_2(2, i) + 2.0_dp*x*t2*dx 225 CALL qmmm_pot_type_create(potentials(K)%Pot, pot0_2=pot0_2, & [all …]
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H A D | qmmm_gpw_energy.F | 774 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pot0_2 local 792 pot0_2 => Pot%pot0_2 830 Term = pot0_2(1, ix)*(1.0_dp - 3.0_dp*rx2 + 2.0_dp*rx3) & 831 + pot0_2(2, ix)*(rx - 2.0_dp*rx2 + rx3) & 832 + pot0_2(1, ix + 1)*(3.0_dp*rx2 - 2.0_dp*rx3) & 833 + pot0_2(2, ix + 1)*(-rx2 + rx3)
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H A D | qmmm_gpw_forces.F | 1230 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pot0_2 local 1251 pot0_2 => Pot%pot0_2 1292 Term = pot0_2(1,ix )*(-6.0_dp*(rx-rx2)) & 1293 +pot0_2(2,ix )*(1.0_dp-4.0_dp*rx+3.0_dp*rx2) & 1294 +pot0_2(1,ix+1)*(6.0_dp*(rx-rx2)) & 1295 +pot0_2(2,ix+1)*(-2.0_dp*rx+3.0_dp*rx2)
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H A D | qmmm_types_low.F | 565 IF (ASSOCIATED(Potentials(I)%Pot%pot0_2)) THEN 566 DEALLOCATE (Potentials(I)%Pot%pot0_2)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_elpot.F | 126 NULLIFY (pot0_2) 128 NULLIFY (pot0_2) 130 ALLOCATE (pot0_2(2, np)) 140 pot0_2(2, 1) = 0.0_dp 146 pot0_2(2, i) = (t - pot0_2(1, i)/x)*dx 151 pot0_2(2, 1) = 0.0_dp 167 pot0_2(1, 1) = pot0_2(1, 1) - A 174 pot0_2(1, i) = pot0_2(1, i) - t 175 pot0_2(2, i) = pot0_2(2, i) + 2.0_dp*x*t2*dx 225 CALL qmmm_pot_type_create(potentials(K)%Pot, pot0_2=pot0_2, & [all …]
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H A D | qmmm_gpw_energy.F | 774 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pot0_2 local 792 pot0_2 => Pot%pot0_2 830 Term = pot0_2(1, ix)*(1.0_dp - 3.0_dp*rx2 + 2.0_dp*rx3) & 831 + pot0_2(2, ix)*(rx - 2.0_dp*rx2 + rx3) & 832 + pot0_2(1, ix + 1)*(3.0_dp*rx2 - 2.0_dp*rx3) & 833 + pot0_2(2, ix + 1)*(-rx2 + rx3)
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H A D | qmmm_gpw_forces.F | 1229 REAL(KIND=dp), DIMENSION(:, :), POINTER :: pot0_2 local 1250 pot0_2 => Pot%pot0_2 1291 Term = pot0_2(1, ix)*(-6.0_dp*(rx - rx2)) & 1292 + pot0_2(2, ix)*(1.0_dp - 4.0_dp*rx + 3.0_dp*rx2) & 1293 + pot0_2(1, ix + 1)*(6.0_dp*(rx - rx2)) & 1294 + pot0_2(2, ix + 1)*(-2.0_dp*rx + 3.0_dp*rx2)
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H A D | qmmm_types_low.F | 565 IF (ASSOCIATED(Potentials(I)%Pot%pot0_2)) THEN 566 DEALLOCATE (Potentials(I)%Pot%pot0_2)
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