Searched defs:comp_hirshfeld_i_charges (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hirshfeld_methods.F | 333 CHARACTER(len=*), PARAMETER :: routineN = 'comp_hirshfeld_i_charges', & argument
334 routineP = moduleN//':'//routineN
335 INTEGER, PARAMETER :: maxloop = 100
338 CHARACTER(len=3) :: yesno
339 INTEGER :: iat, iloop, is, natom
340 LOGICAL :: rho_r_valid
341 REAL(KIND=dp) :: res, tnfun
342 TYPE(pw_env_type), POINTER :: pw_env
343 TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
344 TYPE(pw_p_type), POINTER :: rhonorm
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hirshfeld_methods.F | 334 CHARACTER(len=*), PARAMETER :: routineN = 'comp_hirshfeld_i_charges', & argument
335 routineP = moduleN//':'//routineN
336 INTEGER, PARAMETER :: maxloop = 100
339 CHARACTER(len=3) :: yesno
340 INTEGER :: iat, iloop, is, natom
341 LOGICAL :: rho_r_valid
342 REAL(KIND=dp) :: res, tnfun
343 TYPE(pw_env_type), POINTER :: pw_env
344 TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
345 TYPE(pw_p_type), POINTER :: rhonorm
[all …]
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