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bug in CASSCF
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@ -431,12 +431,14 @@ END_PROVIDER
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BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)]
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BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)]
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implicit none
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implicit none
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integer :: i,j
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integer :: i,j
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j = 0
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do i = 1, mo_num
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do i = 1, mo_num
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if( trim(mo_class(i))=="Core" &
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if( trim(mo_class(i))=="Core" &
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.or. trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Inactive" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Active" &
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.or. trim(mo_class(i))=="Virtual" )then
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.or. trim(mo_class(i))=="Virtual" )then
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list_all_but_del_orb(i) = i
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j += 1
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list_all_but_del_orb(j) = i
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endif
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endif
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enddo
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enddo
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@ -14,15 +14,20 @@ subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_
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do istate = 1, N_states
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do istate = 1, N_states
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call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
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call ex_pbe_sr(mu_erf_dft,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
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double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
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vx_rho_a(istate) = d/e_xmd(n_a,n_b,grad_na,grad_nb,grad_n_a . grad_n_b)/d_n_a
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! convertion from (alpha,beta) formalism to (closed, open) formalism
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vx_rho_b
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call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
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vx_grad_rho_a_2 d/e_xmd(n_a,n_b,grad_na,grad_nb,grad_n_a . grad_n_b)/d_grad_rho_a_2
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
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vx_grad_rho_b_2
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vx_grad_rho_a_b
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call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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! double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
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! !!! ! convertion from (alpha,beta) formalism to (closed, open) formalism
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call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
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! call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
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call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
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! call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)
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!
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! call ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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!
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! call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
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! call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
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enddo
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enddo
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end
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end
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