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fixed Davidson

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This commit is contained in:
Anthony Scemama 2017-04-18 16:25:37 +02:00
parent 6b49eb5906
commit dc5e5f024d
1 changed files with 4 additions and 6 deletions
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src/Determinants/spindeterminants.irp.f
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@ -1044,16 +1044,14 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
integer, intent(out) :: singles(size_buffer) integer, intent(out) :: singles(size_buffer)
integer, intent(out) :: n_singles integer, intent(out) :: n_singles
integer :: i integer :: i
integer(bit_kind) :: xorvec
integer :: degree integer :: degree
!DIR$ ATTRIBUTES ALIGN : 64 :: xorvec
include 'Utils/constants.include.F' include 'Utils/constants.include.F'
n_singles = 1 n_singles = 1
do i=1,size_buffer do i=1,size_buffer
degree = popcnt(xor( spindet, buffer(i) )) degree = popcnt(xor( spindet, buffer(i) ))
if ( degree == 2 ) then
singles(n_singles) = idx(i) singles(n_singles) = idx(i)
if (degree == 2) then
n_singles = n_singles+1 n_singles = n_singles+1
endif endif
enddo enddo