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Searched refs:pot0_2 (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_elpot.F126 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 …]
H A Dqmmm_gpw_energy.F774 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)
H A Dqmmm_gpw_forces.F1230 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)
H A Dqmmm_types_low.F565 IF (ASSOCIATED(Potentials(I)%Pot%pot0_2)) THEN
566 DEALLOCATE (Potentials(I)%Pot%pot0_2)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_elpot.F126 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 …]
H A Dqmmm_gpw_energy.F774 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)
H A Dqmmm_gpw_forces.F1229 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)
H A Dqmmm_types_low.F565 IF (ASSOCIATED(Potentials(I)%Pot%pot0_2)) THEN
566 DEALLOCATE (Potentials(I)%Pot%pot0_2)