Searched refs:selnABC (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mao_wfn_analysis.F | 104 qmatbc, raq, sab, selnABC, sinv, & local
549 ALLOCATE (selnABC(nabc, nspin))
550 selnABC = 0.0_dp
558 … selnABC(iabc, ispin) = occnumA(ia, ispin) + occnumA(ib, ispin) + occnumA(ic, ispin) - &
584 raq(ia, ispin) = raq(ia, ispin) + selnABC(iabc, ispin)/3._dp
585 raq(ib, ispin) = raq(ib, ispin) + selnABC(iabc, ispin)/3._dp
586 raq(ic, ispin) = raq(ic, ispin) + selnABC(iabc, ispin)/3._dp
824 senabc = SUM(selnABC(iabc, :))
848 DEALLOCATE (occnumABC, selnABC)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mao_wfn_analysis.F | 104 qmatbc, raq, sab, selnABC, sinv, & local
549 ALLOCATE (selnABC(nabc, nspin))
550 selnABC = 0.0_dp
558 … selnABC(iabc, ispin) = occnumA(ia, ispin) + occnumA(ib, ispin) + occnumA(ic, ispin) - &
584 raq(ia, ispin) = raq(ia, ispin) + selnABC(iabc, ispin)/3._dp
585 raq(ib, ispin) = raq(ib, ispin) + selnABC(iabc, ispin)/3._dp
586 raq(ic, ispin) = raq(ic, ispin) + selnABC(iabc, ispin)/3._dp
824 senabc = SUM(selnABC(iabc, :))
848 DEALLOCATE (occnumABC, selnABC)
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