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https://github.com/QuantumPackage/qp2.git
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removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used
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bdbb082079
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6652da23f5
@ -356,12 +356,20 @@
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h2 = list_orb_reverse(h2)
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nkeys += 1
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do istate = 1, N_st
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values(istate,nkeys) = c_1(istate) * phase
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values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
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enddo
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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nkeys += 1
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do istate = 1, N_st
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values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
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enddo
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keys(1,nkeys) = h2
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keys(2,nkeys) = h1
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keys(3,nkeys) = h2
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keys(4,nkeys) = p1
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enddo
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else
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! Mono beta
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@ -377,12 +385,20 @@
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h2 = list_orb_reverse(h2)
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nkeys += 1
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do istate = 1, N_st
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values(istate,nkeys) = c_1(istate) * phase
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values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
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enddo
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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nkeys += 1
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do istate = 1, N_st
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values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
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enddo
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keys(1,nkeys) = h2
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keys(2,nkeys) = h1
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keys(3,nkeys) = h2
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keys(4,nkeys) = p1
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enddo
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endif
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else if(spin_trace)then
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@ -327,11 +327,17 @@
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if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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h2 = list_orb_reverse(h2)
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nkeys += 1
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values(nkeys) = c_1 * phase
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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nkeys += 1
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h2
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keys(2,nkeys) = h1
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keys(3,nkeys) = h2
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keys(4,nkeys) = p1
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enddo
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else
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! Mono beta
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@ -346,11 +352,17 @@
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if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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h2 = list_orb_reverse(h2)
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nkeys += 1
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values(nkeys) = c_1 * phase
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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nkeys += 1
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h2
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keys(2,nkeys) = h1
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keys(3,nkeys) = h2
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keys(4,nkeys) = p1
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enddo
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endif
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else if(spin_trace)then
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