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https://gitlab.com/scemama/eplf
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Bug correction
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@ -97,7 +97,7 @@ END_PROVIDER
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integer :: k,l,m,n,p,p2
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integer :: k,l,m,n,p,p2
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integer :: ik,il,jk,jl
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integer :: ik,il,jk,jl
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double precision :: phase,dtemp(2)
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double precision :: phase,dtemp(2)
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integer :: exc(4), nactive, nactive2
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integer :: exc(4), nact, nact2
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PROVIDE det
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PROVIDE det
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PROVIDE elec_num_2
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PROVIDE elec_num_2
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@ -119,13 +119,13 @@ END_PROVIDER
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dtemp(1) = 0.d0
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dtemp(1) = 0.d0
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dtemp(2) = 0.d0
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dtemp(2) = 0.d0
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do p=1,2
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do p=1,2
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nactive = elec_num_2(p) -mo_closed_num
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nactive2 = elec_num_2(p2)-mo_closed_num
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p2 = 1+mod(p,2)
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p2 = 1+mod(p,2)
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nact = elec_num_2(p) -mo_closed_num
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nact2 = elec_num_2(p2)-mo_closed_num
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if ( exc(3) == 0 ) then
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if ( exc(3) == 0 ) then
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! Closed-open shell interactions
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! Closed-open shell interactions
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do j=1,mo_closed_num
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do j=1,mo_closed_num
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do n=1,nactive
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do n=1,nact
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ik = det(n,k,p)
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ik = det(n,k,p)
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il = det(n,l,p)
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il = det(n,l,p)
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dtemp(1) += ( &
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dtemp(1) += ( &
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@ -136,7 +136,7 @@ END_PROVIDER
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enddo
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enddo
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!- Open-closed shell interactions
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!- Open-closed shell interactions
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do m=1,nactive
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do m=1,nact
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jk = det(m,k,p)
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jk = det(m,k,p)
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jl = det(m,l,p)
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jl = det(m,l,p)
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do i=1,mo_closed_num
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do i=1,mo_closed_num
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@ -148,17 +148,17 @@ END_PROVIDER
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enddo
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enddo
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!- Open-open shell interactions
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!- Open-open shell interactions
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do m=1,nactive
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do m=1,nact
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jk = det(m,k,p)
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jk = det(m,k,p)
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jl = det(m,l,p)
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jl = det(m,l,p)
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do n=1,nactive
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do n=1,nact
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ik = det(n,k,p)
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ik = det(n,k,p)
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il = det(n,l,p)
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il = det(n,l,p)
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dtemp(1) += ( &
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dtemp(1) += ( &
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mo_value_prod_p(il,ik)*mo_eplf_integral_matrix(jl,jk) - &
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mo_value_prod_p(il,ik)*mo_eplf_integral_matrix(jl,jk) - &
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mo_value_prod_p(jl,ik)*mo_eplf_integral_matrix(il,jk) )
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mo_value_prod_p(jl,ik)*mo_eplf_integral_matrix(il,jk) )
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enddo
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enddo
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do n=1,nactive2
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do n=1,nact2
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ik = det(n,k,p2)
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ik = det(n,k,p2)
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il = det(n,l,p2)
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il = det(n,l,p2)
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dtemp(2) += mo_value_prod_p(ik,il)*mo_eplf_integral_matrix(jl,jk)
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dtemp(2) += mo_value_prod_p(ik,il)*mo_eplf_integral_matrix(jl,jk)
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@ -187,14 +187,14 @@ END_PROVIDER
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enddo
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enddo
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!- Open-open shell interactions
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!- Open-open shell interactions
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do m=1,nactive
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do m=1,nact
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jk = det(m,k,p)
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jk = det(m,k,p)
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jl = det(m,l,p)
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jl = det(m,l,p)
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dtemp(1) += ( &
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dtemp(1) += ( &
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mo_value_prod_p(il,ik)*mo_eplf_integral_matrix(jl,jk) - &
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mo_value_prod_p(il,ik)*mo_eplf_integral_matrix(jl,jk) - &
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mo_value_prod_p(jl,ik)*mo_eplf_integral_matrix(il,jk) )
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mo_value_prod_p(jl,ik)*mo_eplf_integral_matrix(il,jk) )
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enddo
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enddo
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do m=1,nactive2
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do m=1,nact2
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jk = det(m,k,p2)
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jk = det(m,k,p2)
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jl = det(m,l,p2)
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jl = det(m,l,p2)
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dtemp(2) += mo_value_prod_p(ik,il)*mo_eplf_integral_matrix(jl,jk)
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dtemp(2) += mo_value_prod_p(ik,il)*mo_eplf_integral_matrix(jl,jk)
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