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https://github.com/LCPQ/quantum_package
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Print debug for n !!
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@ -1288,6 +1288,11 @@ implicit none
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integer :: n,k
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integer :: n,k
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double precision prod
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double precision prod
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dblefact=1.d0
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dblefact=1.d0
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if (n.ge.3000) then
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print*, n
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endif
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if(n.lt.0)return
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if(n.lt.0)return
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if(mod(n,2).eq.1)then
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if(mod(n,2).eq.1)then
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prod=1.d0
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prod=1.d0
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@ -145,10 +145,29 @@
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C_center(1:3) = nucl_coord(k,1:3)
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C_center(1:3) = nucl_coord(k,1:3)
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print*, j, "j /", ao_num
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print*, l, "l /", ao_prim_num(j)
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print*, i, "i /", ao_num
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print*, m, "m /", ao_prim_num(i)
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c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
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c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
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c = c + Vloc( klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center)
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c = c + Vloc( klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center)
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c = c + Vpseudo(lmax,kmax,v_kl(k,:,:),n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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print*, "lmax",lmax
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print*, "kmax",kmax
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print*, "v_kl",v_kl(k,:,:)
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print*, "n_kl",n_kl(k,:,:)
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print*, "dz_kl",dz_kl(k,:,:)
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print*, "A_center", A_center
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print*, "power_A",power_A
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print*, "Alpha_B", alpha
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print*, "B_center", B_center
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print*, "power_B", power_B
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print*, "beta", beta
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print*, "C_center",C_center
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c = c + Vpseudo(lmax,kmax,v_kl(k,:,:),n_kl(k,:,:),dz_kl(k,:,:),A_center,power_A,alpha,B_center,power_B,beta,C_center)
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! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
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! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl)
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enddo
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enddo
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