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Merge pull request #238 from kgasperich/patch-2

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change 1->2 for beta electron part of cas bitmask
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Thomas Applencourt 2018-06-11 18:37:29 -05:00 committed by GitHub
commit a9d16778cb
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src/Bitmask/bitmasks.irp.f
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@ -559,7 +559,7 @@ END_PROVIDER
n_core_inact_act_orb = 0 n_core_inact_act_orb = 0
do i = 1, N_int do i = 1, N_int
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1)) reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1)) reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1)) n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
enddo enddo
END_PROVIDER END_PROVIDER