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Trying to fix s2

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This commit is contained in:
Anthony Scemama 2018-11-21 13:05:54 +01:00
parent 1581ccf70a
commit cb4d11e379
1 changed files with 13 additions and 24 deletions
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37
src/Determinants/occ_pattern.irp.f
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@ -85,20 +85,21 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
v = shiftl(1,n_alpha_in_single) - 1
! Initialize first determinant
d(:,1,1) = o(:,2)
d(:,2,1) = o(:,2)
do k=1,n_alpha_in_single
d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) )
enddo
do k=n_alpha_in_single+1,n
d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) )
enddo
sze = int(binom_int(n,n_alpha_in_single),4)
if (shiftl(n_alpha_in_single,1) == n) then
! Initialize first determinant
d(:,1,1) = o(:,2)
d(:,2,1) = o(:,2)
do k=1,n_alpha_in_single
d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) )
enddo
do k=n_alpha_in_single+1,n
d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) )
enddo
if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
! Time reversal symmetry
d(:,1,2) = d(:,2,1)
@ -139,18 +140,6 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
else
! Initialize first determinant
d(:,1,1) = o(:,2)
d(:,2,1) = o(:,2)
do k=1,n_alpha_in_single
d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) )
enddo
do k=n_alpha_in_single+1,n
d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) )
enddo
do i=2,sze
! Generate next permutation with Anderson's algorithm
v_prev = v