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https://github.com/LCPQ/quantum_package
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Fixed four-idx
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@ -145,7 +145,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
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!$OMP map_c,matrix_B,l_pointer) &
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
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!$OMP a,b,c,d,tmp,T2d,V2d,ii)
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!$OMP a,b,c,d,tmp,T2d,V2d,ii,p,q)
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allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
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allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
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@ -240,31 +240,30 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
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enddo
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idx = 0_8
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integer :: p, q
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do b=b_start,d
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q = b+ishft(d*d-d,-1)
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do c=c_start,c_end
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p = a_start+ishft(c*c-c,-1)
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do a=a_start,min(b,c)
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if (a==b) cycle
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if (dabs(U(a,c,b)) < 1.d-15) then
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cycle
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endif
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if ((a==b).and.(p>q)) cycle
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p = p+1
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idx = idx+1_8
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call bielec_integrals_index(a,b,c,d,key(idx))
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!print *, int(key(idx),4), int(a,2),int(b,2),int(c,2),int(d,2), p, q
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value(idx) = U(a,c,b)
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enddo
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enddo
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enddo
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do b=b_start,d
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a=b
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do c=c_start,d
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if (dabs(U(a,c,b)) < 1.d-15) then
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cycle
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endif
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idx = idx+1_8
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call bielec_integrals_index(a,b,c,d,key(idx))
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value(idx) = U(a,c,b)
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enddo
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enddo
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!$OMP CRITICAL
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call map_update(map_c, key, value, idx,1.d-15)
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@ -42,7 +42,7 @@ function run_FCI_ZMQ() {
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qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
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}
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@test "FCI H2O cc-pVDZ" {
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run_FCI h2o.ezfio 2000 -76.125246738693903 -76.1258130146102
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run_FCI h2o.ezfio 2000 -76.1253757275131 -76.1258128174355
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}
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