mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 13:03:28 +01:00
Fixed initialization in get_phase.
This commit is contained in:
parent
67f59ba52a
commit
c1ef95cd60
@ -74,6 +74,10 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
|
|||||||
integer :: nbetas
|
integer :: nbetas
|
||||||
integer :: count, k
|
integer :: count, k
|
||||||
|
|
||||||
|
! Initliaze deta and detb
|
||||||
|
deta = Ialpha
|
||||||
|
detb = Ibeta
|
||||||
|
|
||||||
! Find how many alpha electrons there are in all the N_ints
|
! Find how many alpha electrons there are in all the N_ints
|
||||||
integer :: Na(N_int)
|
integer :: Na(N_int)
|
||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
@ -90,7 +94,7 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
|
|||||||
detb(k) = ibclr(detb(k),ipos)
|
detb(k) = ibclr(detb(k),ipos)
|
||||||
|
|
||||||
! Create a mask will all MOs higher than the beta electron
|
! Create a mask will all MOs higher than the beta electron
|
||||||
mask = not(shiftl(1_bit_kind,ipos+1) - 1_bit_kind)
|
mask = not(shiftl(1_bit_kind,ipos + 1) - 1_bit_kind)
|
||||||
|
|
||||||
! Apply the mask to the alpha string to count how many electrons to cross
|
! Apply the mask to the alpha string to count how many electrons to cross
|
||||||
nperm = popcnt( iand(mask, deta(k)) )
|
nperm = popcnt( iand(mask, deta(k)) )
|
||||||
|
Loading…
Reference in New Issue
Block a user