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Reverted davidson

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This commit is contained in:
Anthony Scemama 2016-09-08 22:42:16 +02:00
parent 21a9b30d2d
commit 84f8556d8d
1 changed files with 6 additions and 10 deletions
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16
src/Determinants/slater_rules.irp.f
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@ -1730,19 +1730,15 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
do j=shortcut(sh2,1),endi
org_j = sort_idx(j,1)
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if(ext > 4) then
cycle
endif
do ni=2,Nint
ext = exa
do ni=1,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
end do
if(ext > 4) then
cycle
if(ext <= 4) then
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
vt (org_i) = vt (org_i) + hij*u_0(org_j)
vt (org_j) = vt (org_j) + hij*u_0(org_i)
endif
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
vt (org_i) = vt (org_i) + hij*u_0(org_j)
vt (org_j) = vt (org_j) + hij*u_0(org_i)
enddo
enddo
enddo