Searched defs:nmr_shift (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_linres_nmr_shift.F | 102 SUBROUTINE nmr_shift(nmr_env, current_env, qs_env, iB) subroutine
109 CHARACTER(LEN=*), PARAMETER :: routineN = 'nmr_shift', routineP = moduleN//':'//routineN argument
111 INTEGER :: handle, idir, idir2, idir3, iiB, iiiB, &
112 ispin, natom, nspins
113 LOGICAL :: gapw, interpolate_shift
115 REAL(dp), DIMENSION(:, :, :), POINTER :: chemical_shift, chemical_shift_loc, &
118 TYPE(cell_type), POINTER :: cell
121 TYPE(pw_env_type), POINTER :: pw_env
122 TYPE(pw_p_type) :: pw_gspace_work, shift_pw_rspace
123 TYPE(pw_p_type), DIMENSION(:), POINTER :: jrho1_g
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_linres_nmr_shift.F | 102 SUBROUTINE nmr_shift(nmr_env, current_env, qs_env, iB) subroutine
109 CHARACTER(LEN=*), PARAMETER :: routineN = 'nmr_shift', routineP = moduleN//':'//routineN argument
111 INTEGER :: handle, idir, idir2, idir3, iiB, iiiB, &
112 ispin, natom, nspins
113 LOGICAL :: gapw, interpolate_shift
115 REAL(dp), DIMENSION(:, :, :), POINTER :: chemical_shift, chemical_shift_loc, &
118 TYPE(cell_type), POINTER :: cell
121 TYPE(pw_env_type), POINTER :: pw_env
122 TYPE(pw_p_type) :: pw_gspace_work, shift_pw_rspace
123 TYPE(pw_p_type), DIMENSION(:), POINTER :: jrho1_g
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