Searched refs:totsumorbpop (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | population_analyses.F | 463 REAL(KIND=dp), DIMENSION(3) :: sumorbpop, totsumorbpop local
501 totsumorbpop(:) = 0.0_dp
547 totsumorbpop(1) = totsumorbpop(1) + sumorbpop(1)
548 totsumorbpop(3) = totsumorbpop(3) + zeff - sumorbpop(1)
553 totsumorbpop(1:2) = totsumorbpop(1:2) + sumorbpop(1:2)
554 totsumorbpop(3) = totsumorbpop(3) + zeff - sumorbpop(1) - sumorbpop(2)
568 "# Total charge", totsumorbpop(1), totsumorbpop(3)
572 "# Total charge and spin", totsumorbpop(1:2), totsumorbpop(3), &
573 totsumorbpop(1) - totsumorbpop(2)
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | population_analyses.F | 463 REAL(KIND=dp), DIMENSION(3) :: sumorbpop, totsumorbpop local
501 totsumorbpop(:) = 0.0_dp
547 totsumorbpop(1) = totsumorbpop(1) + sumorbpop(1)
548 totsumorbpop(3) = totsumorbpop(3) + zeff - sumorbpop(1)
553 totsumorbpop(1:2) = totsumorbpop(1:2) + sumorbpop(1:2)
554 totsumorbpop(3) = totsumorbpop(3) + zeff - sumorbpop(1) - sumorbpop(2)
568 "# Total charge", totsumorbpop(1), totsumorbpop(3)
572 "# Total charge and spin", totsumorbpop(1:2), totsumorbpop(3), &
573 totsumorbpop(1) - totsumorbpop(2)
|