Searched defs:write_grrm (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | grrm_utils.F | 46 SUBROUTINE write_grrm(iounit, force_env, particles, energy, dipole, hessian, dipder, polar, & subroutine
60 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_grrm', routineP = moduleN//':'//routineN argument
61 REAL(KIND=dp), PARAMETER :: zero = 0.0_dp
63 INTEGER :: i, j, natom, nc
64 LOGICAL :: nddo
65 REAL(KIND=dp) :: eout
66 REAL(KIND=dp), DIMENSION(5) :: fz
67 TYPE(dft_control_type), POINTER :: dft_control
68 TYPE(qs_energy_type), POINTER :: qs_energy
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | grrm_utils.F | 40 SUBROUTINE write_grrm(iounit, particles, energy, dipole, hessian, dipder, polar) subroutine
51 CHARACTER(LEN=*), PARAMETER :: routineN = 'write_grrm', routineP = moduleN//':'//routineN argument
52 REAL(KIND=dp), PARAMETER :: zero = 0.0_dp
54 INTEGER :: i, j, natom, nc
55 REAL(KIND=dp), DIMENSION(5) :: fz
|