Searched defs:calculate_ecore_self (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_core_energies.F | 349 SUBROUTINE calculate_ecore_self(qs_env, E_self_core) subroutine
353 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ecore_self', & argument
354 routineP = moduleN//':'//routineN
356 INTEGER :: handle, iatom, ikind, iparticle_local, &
357 natom, nparticle_local
358 REAL(KIND=dp) :: alpha_core_charge, ecore_self, es, zeff
359 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
360 TYPE(atprop_type), POINTER :: atprop
362 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
363 TYPE(qs_energy_type), POINTER :: energy
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_core_energies.F | 349 SUBROUTINE calculate_ecore_self(qs_env, E_self_core) subroutine
353 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ecore_self', & argument
354 routineP = moduleN//':'//routineN
356 INTEGER :: handle, iatom, ikind, iparticle_local, &
357 natom, nparticle_local
358 REAL(KIND=dp) :: alpha_core_charge, ecore_self, es, zeff
359 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
360 TYPE(atprop_type), POINTER :: atprop
362 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
363 TYPE(qs_energy_type), POINTER :: energy
[all …]
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