Searched defs:comp_hirshfeld_charges (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hirshfeld_methods.F | 235 SUBROUTINE comp_hirshfeld_charges(qs_env, hirshfeld_env, charges) subroutine
240 CHARACTER(len=*), PARAMETER :: routineN = 'comp_hirshfeld_charges', & argument
241 routineP = moduleN//':'//routineN
243 INTEGER :: is
244 LOGICAL :: rho_r_valid
245 REAL(KIND=dp) :: tnfun
246 TYPE(pw_env_type), POINTER :: pw_env
247 TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
248 TYPE(pw_p_type), POINTER :: rhonorm
249 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hirshfeld_methods.F | 236 SUBROUTINE comp_hirshfeld_charges(qs_env, hirshfeld_env, charges) subroutine
241 CHARACTER(len=*), PARAMETER :: routineN = 'comp_hirshfeld_charges', & argument
242 routineP = moduleN//':'//routineN
244 INTEGER :: is
245 LOGICAL :: rho_r_valid
246 REAL(KIND=dp) :: tnfun
247 TYPE(pw_env_type), POINTER :: pw_env
248 TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
249 TYPE(pw_p_type), POINTER :: rhonorm
250 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
[all …]
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