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https://github.com/LCPQ/quantum_package
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Solved bug for large calculations
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@ -1503,14 +1503,16 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,
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!DIR$ LOOP COUNT (1000)
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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do i=1,sze
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d = 0
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d = 0
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degree_alpha = 0
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degree_beta = 0
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!DIR$ LOOP COUNT MIN(4)
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!DIR$ LOOP COUNT MIN(4)
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do m=1,Nint
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do m=1,Nint
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d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
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d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
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+ popcnt(xor( key1(m,2,i), key2(m,2)))
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+ popcnt(xor( key1(m,2,i), key2(m,2)))
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key_tmp(m,1) = xor(key1(m,1,i),key2(m,1))
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key_tmp(m,1) = xor(key1(m,1,i),key2(m,1))
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key_tmp(m,2) = xor(key1(m,2,i),key2(m,2))
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key_tmp(m,2) = xor(key1(m,2,i),key2(m,2))
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degree_alpha = popcnt(key_tmp(m,1))
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degree_alpha += popcnt(key_tmp(m,1))
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degree_beta = popcnt(key_tmp(m,2))
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degree_beta += popcnt(key_tmp(m,2))
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enddo
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enddo
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if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin
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if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin
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degree(l) = ishft(d,-1)
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degree(l) = ishft(d,-1)
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@ -1661,12 +1663,13 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre
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do i=1,sze
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do i=1,sze
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d = 0
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d = 0
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exchange_1 = 0
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exchange_1 = 0
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exchange_2 = 0
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!DIR$ LOOP COUNT MIN(4)
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!DIR$ LOOP COUNT MIN(4)
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do m=1,Nint
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do m=1,Nint
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d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
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d = d + popcnt(xor( key1(m,1,i), key2(m,1))) &
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+ popcnt(xor( key1(m,2,i), key2(m,2)))
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+ popcnt(xor( key1(m,2,i), key2(m,2)))
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exchange_1 = popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))
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exchange_1 += popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))
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exchange_2 = popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))
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exchange_2 += popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))
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enddo
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enddo
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if (d > 4)cycle
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if (d > 4)cycle
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if (d ==4)then
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if (d ==4)then
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@ -2225,7 +2228,7 @@ subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
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degree = sum(popcnt(xorvec(1:4)))
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degree = sum(popcnt(xorvec(1:4)))
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case default
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case default
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do l=1,N_int
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do l=1,Nint
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xorvec(l) = xor( key1(l), key2(l))
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xorvec(l) = xor( key1(l), key2(l))
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enddo
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enddo
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degree = sum(popcnt(xorvec(1:Nint)))
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degree = sum(popcnt(xorvec(1:Nint)))
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