Searched defs:write_scine (Results 1 – 1 of 1) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | scine_utils.F | 43 SUBROUTINE write_scine(iounit, force_env, particles, energy, hessian) subroutine
52 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_scine', routineP = moduleN//':'//routineN argument
53 REAL(KIND=dp), PARAMETER :: zero = 0.0_dp
55 CHARACTER(LEN=20) :: sunit
56 INTEGER :: i, j, natom, nc
57 LOGICAL :: nddo
58 REAL(KIND=dp) :: eout
59 REAL(KIND=dp), DIMENSION(5) :: fz
60 TYPE(cell_type), POINTER :: cell
61 TYPE(dft_control_type), POINTER :: dft_control
[all …]
|