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Searched refs:rcov1 (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpair_potential_util.F196 SUBROUTINE zbl_matching_polinomial(pot, rcov1, rcov2, z1, z2) argument
199 REAL(KIND=dp), INTENT(IN) :: rcov1, rcov2, z1, z2 local
204 pot%zbl_rcut(1) = (rcov1 + rcov2)*(1.0_dp - 0.2_dp)*bohr
205 pot%zbl_rcut(2) = (rcov1 + rcov2)*bohr
H A Datom_fit.F1499 … REAL(KIND=dp) :: charge, de, fde, pv, rcov, rcov1, rcov2, & local
1575 rcov1 = atom%orbitals%rcmax(k, l, 1)
1592 … CALL atom_orbital_charge(charge, atom%orbitals%wfna(:, k, l), rcov1, l, atom%basis)
1610 … CALL atom_orbital_nodes(node, atom%orbitals%wfna(:, k, l), 2._dp*rcov1, l, atom%basis)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpair_potential_util.F196 SUBROUTINE zbl_matching_polinomial(pot, rcov1, rcov2, z1, z2) argument
199 REAL(KIND=dp), INTENT(IN) :: rcov1, rcov2, z1, z2 local
204 pot%zbl_rcut(1) = (rcov1 + rcov2)*(1.0_dp - 0.2_dp)*bohr
205 pot%zbl_rcut(2) = (rcov1 + rcov2)*bohr
H A Datom_fit.F1499 … REAL(KIND=dp) :: charge, de, fde, pv, rcov, rcov1, rcov2, & local
1575 rcov1 = atom%orbitals%rcmax(k, l, 1)
1592 … CALL atom_orbital_charge(charge, atom%orbitals%wfna(:, k, l), rcov1, l, atom%basis)
1610 … CALL atom_orbital_nodes(node, atom%orbitals%wfna(:, k, l), 2._dp*rcov1, l, atom%basis)