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OMP PARALLEL BUG
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@ -234,7 +234,7 @@ subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nst
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do jj = 1, nstates
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accu = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp,accu) &
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!$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp) &
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!$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates) &
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!$OMP REDUCTION(+:accu)
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allocate(idx(0:n))
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@ -321,19 +321,19 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nma
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call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
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print*,'passed ortho'
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!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
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!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
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do i = 1, nstates
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do j = i+1, nstates
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if (i == j) then
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overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
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else
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overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
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overlap(j,i) = overlap(i,j)
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endif
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enddo
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enddo
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!$OMP END PARALLEL
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!$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) &
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!$OMP PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
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do i = 1, nstates
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do j = i+1, nstates
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if (i == j) then
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overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
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else
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overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
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overlap(j,i) = overlap(i,j)
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endif
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enddo
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enddo
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!$OMP END PARALLEL DO
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print*,'Overlap matrix in the basis of the Lowdin orthonormalized states '
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do i = 1, nstates
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write(*,'(10(F16.10,X))')overlap(i,:)
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