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corrected bug in H_u_0_mrcc and get_s2_u0

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This commit is contained in:
Yann Garniron 2015-11-04 11:37:13 +01:00
parent 4eed037ecf
commit c3bbbd60de
2 changed files with 2 additions and 2 deletions
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2
plugins/MRCC_Utils/davidson.irp.f
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@ -577,7 +577,7 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
do ni=1,Nint do ni=1,Nint
ext += popcnt(xor(sorted(ni,i), sorted(ni,j))) ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
end do end do
if(ext <= 4) then if(ext == 4) then
org_i = sort_idx(i) org_i = sort_idx(i)
org_j = sort_idx(j) org_j = sort_idx(j)
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)

2
src/Determinants/s2.irp.f
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@ -189,7 +189,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
do ni=1,N_int do ni=1,N_int
ext += popcnt(xor(sorted(ni,i), sorted(ni,j))) ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
end do end do
if(ext <= 4) then if(ext == 4) then
org_i = sort_idx(i) org_i = sort_idx(i)
org_j = sort_idx(j) org_j = sort_idx(j)